Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| PBE |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| R2SCAN |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.
ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.
| Sample set | Cp,solid | Cp,liquid |
|---|---|---|
| uMLIP (PBE sample set) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— eV/(atom K)
|
Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.
| Vsolid [ų/atom] | Vliquid [ų/atom] | ΔV [ų/atom] |
|---|---|---|
| — | — | — |
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 8.2768836599999993 -8.2768836599999993
0.0000000000000000 8.2768836599999993 8.2768836599999993
12.415325489999999 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.705 11.705 12.415 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 6 total: 7
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 8.0545612823880952E-002
6.0409209617910714E-002 6.0409209617910714E-002 -0.0000000000000000
-6.0409209617910714E-002 6.0409209617910714E-002 0.0000000000000000
In SUPER-cell, number of atoms: 24 144 total: 168
POSCAR_STRCT atoms = 168
Accepted radius = 11 with 168 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps
['Ca', 'B']
elements: ['Ca', 'B']
counts: [24, 144]
solid atom IDs: 1:168
liquid atom IDs: 169:336
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 5925.118740
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -31799.367200
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -13248.019210
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 5925.071980
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -3696.800337
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 15856.629800
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -20062.126800
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 574.824447
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 25217.078990
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 3687.318970
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 16980.316900
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 2343.822080
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6599.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6620.8587358624900
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 30649.450700
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -1085.994644
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10806.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10811.694068048702
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 13103.052120
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -6645.028330
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = -4606.508270
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10849.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10863.548528473191
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 3473.522100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -4376.790076
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 524.455342
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 6564.672110
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -17091.325474
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -5992.475200
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = 2327.522040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 6118.768300
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = -15247.122494
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 3
Current scale = 1.0375000000000008
Pressure = -6445.496924
New scale = 1.0325000000000009
==============================
Iteration 4
Current scale = 1.0325000000000009
Pressure = 6374.823507
Step reduced to 0.0025
New scale = 1.0350000000000008
==============================
Iteration 5
Current scale = 1.0350000000000008
Pressure = 2400.014150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 1472.921250
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 3 | 1 | 4
2400 | 1 | 3 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2179.62 K
Uncertainty = 10454.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2179.6195114000002 10421.221173894910
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 3 1 4
2400 1 3 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 2600.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -12646.706390
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = -796.290710
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = -7663.295411
Step reduced to 0.005
New scale = 1.030000000000001
==============================
Iteration 2
Current scale = 1.030000000000001
Pressure = 758.866798
Converged!
Now running full trajectory...
Completed!
==============================
2600, 2600, 1
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 1520.652943
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 0 | 1 | 1
2400 | 1 | 3 | 4
2600 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2145.51 K
Uncertainty = 10710.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2145.5061763327999 10705.585856982163
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 3 1 4
2200 0 1 1
2400 1 3 4
2600 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -6141.265356
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 2008.901502
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.030000000000001
==============================
Iteration 1
Current scale = 1.030000000000001
Pressure = 190.245306
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.030000000000001
==============================
Iteration 1
Current scale = 1.030000000000001
Pressure = 4485.614208
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.030000000000001
==============================
Iteration 1
Current scale = 1.030000000000001
Pressure = 3337.130390
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 5009.849110
New scale = 1.0450000000000008
==============================
Iteration 2
Current scale = 1.0450000000000008
Pressure = -3540.364730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = -11810.560260
Step reduced to 0.005
New scale = 1.040000000000001
==============================
Iteration 2
Current scale = 1.040000000000001
Pressure = -7728.993219
New scale = 1.035000000000001
==============================
Iteration 3
Current scale = 1.035000000000001
Pressure = 6685.616793
Step reduced to 0.0025
New scale = 1.037500000000001
==============================
Iteration 4
Current scale = 1.037500000000001
Pressure = -3422.186360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = -349.460853
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2600 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2246.53 K
Uncertainty = 143.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2247.3874828515141 143.33591288266882
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 3 1 4
2200 3 1 4
2400 1 3 4
2600 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 2883.280300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 13690.549130
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -8578.710207
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = 1255.271189
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps
['Ca', 'B']
elements: ['Ca', 'B']
counts: [24, 144]
solid atom IDs: 1:168
liquid atom IDs: 169:336
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 1 | 1 | 2
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2600 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2160.87 K
Uncertainty = 9300.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2160.8744601383996 9286.3898912269597
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 1 2
2000 3 1 4
2200 3 1 4
2400 1 3 4
2600 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = -6135.473900
Step reduced to 0.005
New scale = 1.0175000000000005
==============================
Iteration 2
Current scale = 1.0175000000000005
Pressure = 15065.993600
Step reduced to 0.0025
New scale = 1.0200000000000005
==============================
Iteration 3
Current scale = 1.0200000000000005
Pressure = 4214.514390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 8832.496500
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = -8185.067826
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 3
Current scale = 1.0250000000000006
Pressure = -3029.698730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -3586.153194
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = -2207.489335
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = -9313.073442
Step reduced to 0.005
New scale = 1.0225000000000006
==============================
Iteration 2
Current scale = 1.0225000000000006
Pressure = 10957.643790
Step reduced to 0.0025
New scale = 1.0250000000000006
==============================
Iteration 3
Current scale = 1.0250000000000006
Pressure = -1792.706494
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2600 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2141.77 K
Uncertainty = 9132.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2141.7725572626005 9104.8821375165862
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2600 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 320.185872
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
1625, 1625, 1
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 1 | 0 | 1
1750 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2600 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2152.48 K
Uncertainty = 1813.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2152.4831881919999 1812.1805961602238
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2600 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -9275.233630
Step reduced to 0.005
New scale = 1.0200000000000007
==============================
Iteration 2
Current scale = 1.0200000000000007
Pressure = 10198.094290
Step reduced to 0.0025
New scale = 1.0225000000000006
==============================
Iteration 3
Current scale = 1.0225000000000006
Pressure = -2672.538603
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = -3751.148071
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = -2426.131220
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2600 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2127.42 K
Uncertainty = 9730.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2127.4170632500000 9647.3374185751873
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 3 1 4
1750 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2600 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 3203.799390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 2948.098054
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 708.566800
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 21
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2600 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2075.56 K
Uncertainty = 10114.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2075.5593249536005 10073.780420928420
500 1 0 1
1000 1 0 1
1500 3 1 4
1625 3 1 4
1750 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2600 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 22753.358100
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -8364.362450
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 7686.115730
Step reduced to 0.0025
New scale = 1.0150000000000003
==============================
Iteration 4
Current scale = 1.0150000000000003
Pressure = 4388.782081
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
1250, 1250, 1
Adaptive temp step = 100
1250
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 36 folders
Wrote phase_pred.csv
Label counts:
solid = 22
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2600 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2077.97 K
Uncertainty = 9912.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2077.9683004228000 9878.4421393077482
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 3 1 4
1625 3 1 4
1750 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2600 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 3659.670980
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
1375, 1375, 1
Adaptive temp step = 100
1375
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 37 folders
Wrote phase_pred.csv
Label counts:
solid = 23
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 1 | 0 | 1
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2600 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2093.02 K
Uncertainty = 9623.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2093.0158771316001 9620.3603968513762
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 3 1 4
1625 3 1 4
1750 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2600 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 10952.822970
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = -19727.729320
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 3
Current scale = 1.0200000000000005
Pressure = -3815.298810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -8379.836410
Step reduced to 0.005
New scale = 1.0150000000000006
==============================
Iteration 2
Current scale = 1.0150000000000006
Pressure = 3267.336620
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps
['Ca', 'B']
elements: ['Ca', 'B']
counts: [24, 144]
solid atom IDs: 1:168
liquid atom IDs: 169:336
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 38 folders
Wrote phase_pred.csv
Label counts:
solid = 24
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 2 | 0 | 2
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2600 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2083.71 K
Uncertainty = 9209.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2083.7081339844999 9235.0266917314439
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 2 0 2
1500 3 1 4
1625 3 1 4
1750 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2600 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0150000000000006
==============================
Iteration 1
Current scale = 1.0150000000000006
Pressure = 2127.348178
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0150000000000006
==============================
Iteration 1
Current scale = 1.0150000000000006
Pressure = 196.892453
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 40 folders
Wrote phase_pred.csv
Label counts:
solid = 26
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2600 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2083.05 K
Uncertainty = 7016.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2083.0547728226697 7001.9050841998433
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1625 3 1 4
1750 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2600 0 4 4
2800 0 1 1
current fit
1 2083.0547728226697 7001.9050841998433
possibilities:
current fit
1 2083.0547728226697 7013.2621244131160
possibilities:
500.00000000000000 2 0 2
1 2083.0547728226697 6829.8608183888982
1000.0000000000000 2 0 2
1 2087.0539008774836 6410.0231153163722
1000.0000000000000 2 0 2
1 2087.0539008774836 6432.2707180064908
1250.0000000000000 2 0 2
1 2093.0525929597047 6277.2918360666581
1250.0000000000000 2 0 2
1 2093.0525929597047 6349.0078965998446
1375.0000000000000 8 0 8
1 2099.4301598824318 646.00194410207780
1375.0000000000000 7 1 8
1 2070.1350899678473 8157.2022612796372
1500.0000000000000 6 2 8
1 2075.0565167130421 7612.1228039434900
1500.0000000000000 7 1 8
1 2102.4114570016204 712.54649367648267
1625.0000000000000 6 2 8
1 2069.6966173552441 7192.4419867758716
1625.0000000000000 6 2 8
1 2069.6966173552441 7121.3004596901947
1750.0000000000000 6 2 8
1 2085.8398883791901 6889.0951392286051
1750.0000000000000 6 2 8
1 2085.8398883791901 6891.4291613983751
1875.0000000000000 6 2 8
1 2097.9473416471492 6967.9032279361818
1875.0000000000000 6 2 8
1 2097.9473416471492 6963.9704260207800
2000.0000000000000 6 2 8
1 2129.0447454530308 7257.7277110215655
2000.0000000000000 6 2 8
1 2129.0447454530308 7293.2722271209677
2200.0000000000000 6 2 8
1 2183.1679175528216 7815.9274856799493
2200.0000000000000 4 4 8
1 2227.4382227113033 409.52879730560664
2400.0000000000000 2 6 8
1 2235.8117169790448 379.16283379348039
2400.0000000000000 3 5 8
1 2151.7619283330682 7022.2900514297007
2600.0000000000000 0 8 8
1 2097.8951869253165 172.35696706305018
2600.0000000000000 1 7 8
1 2266.6857926492748 407.57723527442278
2800.0000000000000 0 2 2
1 2082.7165774197001 669.61100874097008
750.00000000000000 4 0 4
1 2092.6301115510837 2133.7373976911799
1125.0000000000000 4 0 4
1 2094.6775533101440 780.65620279737595
1312.5000000000000 4 0 4
1 2093.8946967405118 657.61332649259805
1437.5000000000000 3 1 4
1 2088.7448794910188 7923.6890548134452
1562.5000000000000 3 1 4
1 2087.0539008774836 7384.6510216752022
1687.5000000000000 3 1 4
1 2077.7682528672171 6948.5561480578499
1812.5000000000000 3 1 4
1 2091.8936150131694 6880.2369991010519
1937.5000000000000 3 1 4
1 2127.0451814256239 7083.3693478873820
2100.0000000000000 3 1 4
1 2158.0875506797474 7569.8434897763836
2300.0000000000000 2 2 4
1 2126.3880438506139 6752.4792530530503
2500.0000000000000 0 4 4
1 2093.7395679490728 174.08463169085286
2700.0000000000000 0 4 4
1 2104.2500153636697 173.82731415146935
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 2 MD duplicate(s) at 2800.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 2
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 5117.278060
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = -15868.040180
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -5118.327116
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = 3933.647150
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 41 folders
Wrote phase_pred.csv
Label counts:
solid = 26
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2600 | 0 | 4 | 4
2800 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2082.72 K
Uncertainty = 669.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2082.7165774197001 668.60541998369422
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1625 3 1 4
1750 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2600 0 4 4
2800 0 2 2
current fit
1 2082.7165774197001 668.60541998369422
possibilities:
current fit
1 2082.7165774197001 672.54220816890233
possibilities:
500.00000000000000 2 0 2
1 2081.2884112952343 645.61750368868240
1000.0000000000000 2 0 2
1 2081.4437269435230 533.70025981482615
1000.0000000000000 2 0 2
1 2081.4437269435230 531.37603430714466
1250.0000000000000 2 0 2
1 2294.7730418019673 495.83782377457993
1250.0000000000000 2 0 2
1 2291.5569901729764 491.18399349022599
1375.0000000000000 8 0 8
1 2221.9935360442082 311.51901834568628
1375.0000000000000 7 1 8
1 2074.8763452532730 7054.3561370469342
1500.0000000000000 6 2 8
1 2068.8482012251666 1944.3157506295763
1500.0000000000000 7 1 8
1 2227.6262453838490 310.14904856839934
1625.0000000000000 6 2 8
1 2070.5966027580707 842.75503075445920
1625.0000000000000 6 2 8
1 2070.5966027580707 830.71316617346372
1750.0000000000000 6 2 8
1 2077.5075310145999 663.92460927475179
1750.0000000000000 6 2 8
1 2077.5075310145999 661.44820288731432
1875.0000000000000 6 2 8
1 2094.9770359261192 708.23016516441191
1875.0000000000000 6 2 8
1 2094.9770359261192 708.01724273419211
2000.0000000000000 6 2 8
1 2113.0043184071487 1068.1795620776520
2000.0000000000000 6 2 8
1 2113.0043184071487 1066.1721967822034
2200.0000000000000 6 2 8
1 2154.1251123261054 6588.2183710024538
2200.0000000000000 4 4 8
1 2139.3416151309843 236.91333001135973
2400.0000000000000 2 6 8
1 2158.3048462652177 236.56382980099289
2400.0000000000000 3 5 8
1 2121.9174382929045 821.23375310413053
2600.0000000000000 0 8 8
1 2079.4892844512715 151.47854341961082
2600.0000000000000 1 7 8
1 2181.5486725119704 250.61884660521935
2800.0000000000000 0 4 4
1 2140.1649814122493 212.31169651167943
750.00000000000000 4 0 4
1 2281.0468707321702 466.56249177437428
1125.0000000000000 4 0 4
1 2228.7298461428131 340.59692800510754
1312.5000000000000 4 0 4
1 2220.8518106940132 312.09973101965204
1437.5000000000000 3 1 4
1 2061.0595685211929 6451.9579585532183
1562.5000000000000 3 1 4
1 2062.7868447058272 1127.9688233888758
1687.5000000000000 3 1 4
1 2072.6372289089131 706.65106446677044
1812.5000000000000 3 1 4
1 2089.2266431807557 657.86819885217244
1937.5000000000000 3 1 4
1 2103.4372087860993 822.22890012328730
2100.0000000000000 3 1 4
1 2139.7906194424077 2495.5945709695479
2300.0000000000000 2 2 4
1 2110.9398851261667 627.69213417196158
2500.0000000000000 0 4 4
1 2073.2145173307226 151.46865024807096
2700.0000000000000 0 4 4
1 2084.2572077392283 152.11880937148277
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 7349.045471
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = -11941.973868
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = -2184.817047
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = -7434.998316
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = 4287.790330
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 43 folders
Wrote phase_pred.csv
Label counts:
solid = 26
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2139.12 K
Uncertainty = 212.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2138.6294549579607 211.39677771021789
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1625 3 1 4
1750 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2600 0 4 4
2800 0 4 4
current fit
1 2138.6294549579607 211.39677771021789
possibilities:
current fit
1 2138.6814715991300 210.55329683070718
possibilities:
500.00000000000000 2 0 2
1 2139.1944932637807 211.36753601870058
1000.0000000000000 2 0 2
1 2136.3783860307594 206.46994437285952
1000.0000000000000 2 0 2
1 2137.3881854475785 206.43276481518652
1250.0000000000000 2 0 2
1 2136.6720430483829 203.09958471634940
1250.0000000000000 2 0 2
1 2135.5427781076341 202.65512127041958
1375.0000000000000 8 0 8
1 2130.3899460325797 179.28608806590785
1375.0000000000000 7 1 8
1 2185.5387213858771 348.90874630569522
1500.0000000000000 6 2 8
1 2147.8610893050563 262.42266626355325
1500.0000000000000 7 1 8
1 2136.6841345682506 177.69589910242399
1625.0000000000000 6 2 8
1 2136.9737552593883 224.37414885867716
1625.0000000000000 6 2 8
1 2136.0764249223798 223.70571137132063
1750.0000000000000 6 2 8
1 2142.3497731491188 210.49513297793115
1750.0000000000000 6 2 8
1 2140.7438813171880 208.94311003839320
1875.0000000000000 6 2 8
1 2157.9635704285397 211.45578738447833
1875.0000000000000 6 2 8
1 2157.0981081459772 210.40195306638910
2000.0000000000000 6 2 8
1 2184.5620065695225 227.46134631256569
2000.0000000000000 6 2 8
1 2184.5457412009009 229.50352383040138
2200.0000000000000 6 2 8
1 2252.0357312199135 307.66118956140645
2200.0000000000000 4 4 8
1 2080.3300874783085 155.88366764810087
2400.0000000000000 2 6 8
1 2100.0770701318302 159.50717783512428
2400.0000000000000 3 5 8
1 2187.2399180082070 233.79182236133758
2600.0000000000000 0 8 8
1 2053.7679085776704 129.44232894822966
2600.0000000000000 1 7 8
1 2118.2779019150880 168.80967574979658
2800.0000000000000 0 8 8
1 2062.7635210782369 131.82609817852671
750.00000000000000 4 0 4
1 2136.5863452787698 205.69290912125035
1125.0000000000000 4 0 4
1 2129.6834888770927 189.77012311943301
1312.5000000000000 4 0 4
1 2129.0991835475747 180.89564359020616
1437.5000000000000 3 1 4
1 2163.0904755953152 299.39476540461646
1562.5000000000000 3 1 4
1 2140.7586801723482 241.01309455455927
1687.5000000000000 3 1 4
1 2136.3789218725910 214.91745218126999
1812.5000000000000 3 1 4
1 2149.2791453877148 209.38518778482103
1937.5000000000000 3 1 4
1 2168.7382120461457 216.24267616097546
2100.0000000000000 3 1 4
1 2214.1854181575604 258.24421060934640
2300.0000000000000 2 2 4
1 2169.4029400526761 216.21879915758777
2500.0000000000000 0 4 4
1 2047.4800955260810 127.86145177026118
2700.0000000000000 0 4 4
1 2058.7100992599076 129.74454526254993
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2500, 2500, 4
Adaptive temp step = 100
2500
Start running job (temp, id) 2500 1000 ...
Using closest available scale or default: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = -573.652712
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2500 1100 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = -4281.422990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2500 1200 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = -97.192864
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2500 1300 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 2637.792550
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 47 folders
Wrote phase_pred.csv
Label counts:
solid = 27
liquid = 20
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2500 | 1 | 3 | 4
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2108.77 K
Uncertainty = 163.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2108.5534664387860 163.25965904333492
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1625 3 1 4
1750 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2500 1 3 4
2600 0 4 4
2800 0 4 4
current fit
1 2108.5534664387860 163.25965904333492
possibilities:
current fit
1 2109.4942196403872 163.44522847443514
possibilities:
500.00000000000000 2 0 2
1 2109.5874256332258 163.62270137648503
1000.0000000000000 2 0 2
1 2108.0519409605463 160.49689438978251
1000.0000000000000 2 0 2
1 2109.0833572154006 161.19629417551502
1250.0000000000000 2 0 2
1 2108.6829293335350 159.76966259685199
1250.0000000000000 2 0 2
1 2109.1559052173925 159.40145699632836
1375.0000000000000 8 0 8
1 2112.1604369562092 148.59152846073073
1375.0000000000000 7 1 8
1 2109.2310676117881 213.72482642285038
1500.0000000000000 6 2 8
1 2100.5652710551894 183.81928423492968
1500.0000000000000 7 1 8
1 2118.3272965244987 146.27741025903356
1625.0000000000000 6 2 8
1 2102.8989257761277 168.65540699649716
1625.0000000000000 6 2 8
1 2102.7287686758286 167.35897867100783
1750.0000000000000 6 2 8
1 2112.0605480156232 161.71409397179602
1750.0000000000000 6 2 8
1 2111.6002319579961 161.52404006966697
1875.0000000000000 6 2 8
1 2124.9170875048071 158.52914111690615
1875.0000000000000 6 2 8
1 2125.8379168342240 158.63538470086806
2000.0000000000000 6 2 8
1 2144.3959461315953 165.26247586122290
2000.0000000000000 6 2 8
1 2145.0981627953433 165.69869899587303
2200.0000000000000 6 2 8
1 2183.5551555863253 192.22933493075448
2200.0000000000000 4 4 8
1 2069.0598694170812 136.71480279487420
2400.0000000000000 2 6 8
1 2086.5573979805044 139.22865256890552
2400.0000000000000 4 4 8
1 2231.2462590876644 246.74977571096386
2500.0000000000000 2 6 8
1 2094.2899207927035 142.10878298611178
2500.0000000000000 1 7 8
1 2047.0597343482036 120.54054649420534
2600.0000000000000 0 8 8
1 2053.1759590331390 121.49666375419913
2600.0000000000000 1 7 8
1 2100.1582765418693 145.40852874690182
2800.0000000000000 0 8 8
1 2060.5703024993263 123.00578398973576
750.00000000000000 4 0 4
1 2108.4649109160487 162.33208057363424
1125.0000000000000 4 0 4
1 2107.4377125548708 154.37097336175273
1312.5000000000000 4 0 4
1 2109.9913565166953 149.35160044665608
1437.5000000000000 3 1 4
1 2103.1779778905980 195.82881171156765
1562.5000000000000 3 1 4
1 2100.8378180082759 174.75901735121599
1687.5000000000000 3 1 4
1 2106.4518428560768 162.96408802979326
1812.5000000000000 3 1 4
1 2118.0368146328215 157.91128021913627
1937.5000000000000 3 1 4
1 2135.3496805349178 161.49859744816635
2100.0000000000000 3 1 4
1 2163.1988486102055 176.60419179982932
2300.0000000000000 2 2 4
1 2133.6762524376759 163.93369333249666
2450.0000000000000 1 3 4
1 2090.7074162025224 140.27121885007952
2550.0000000000000 0 4 4
1 2050.3602783377114 121.19354335098669
2700.0000000000000 0 4 4
1 2057.3741967807105 122.28772181451102
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2500, 2500, 4
Adaptive temp step = 100
2500
2500, 2500, 4
Adaptive temp step = 100
2500
2600, 2600, 4
Adaptive temp step = 100
2600
2500, 2500, 8
Adaptive temp step = 100
2500
Start running job (temp, id) 2500 1400 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 3639.894700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2500 1500 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 3004.745610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2500 1600 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 420.608660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2500 1700 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 6429.142410
New scale = 1.0450000000000008
==============================
Iteration 2
Current scale = 1.0450000000000008
Pressure = -12427.809280
Step reduced to 0.005
New scale = 1.040000000000001
==============================
Iteration 3
Current scale = 1.040000000000001
Pressure = -5825.621930
New scale = 1.035000000000001
==============================
Iteration 4
Current scale = 1.035000000000001
Pressure = 4403.552640
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 51 folders
Wrote phase_pred.csv
Label counts:
solid = 28
liquid = 23
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2500 | 2 | 6 | 8
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2094.08 K
Uncertainty = 141.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2094.3134752828332 141.71808572757601
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1625 3 1 4
1750 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2500 2 6 8
2600 0 4 4
2800 0 4 4
current fit
1 2094.3134752828332 141.71808572757601
possibilities:
current fit
1 2093.6911022953709 141.94843590925808
possibilities:
500.00000000000000 2 0 2
1 2094.7849422161426 141.82809628316281
1000.0000000000000 2 0 2
1 2094.9803731978159 140.71569326079955
1000.0000000000000 2 0 2
1 2094.6722905894376 140.66929215636034
1250.0000000000000 2 0 2
1 2095.4489046661965 139.46671750849850
1250.0000000000000 2 0 2
1 2095.8793784423347 139.56291648008070
1375.0000000000000 8 0 8
1 2100.6455311633349 131.32932581368519
1375.0000000000000 7 1 8
1 2078.4269661912072 169.81036467342116
1500.0000000000000 6 2 8
1 2079.0906720929825 153.22803586993140
1500.0000000000000 7 1 8
1 2107.1672426780351 129.41915957994971
1625.0000000000000 6 2 8
1 2086.7424962556515 143.60127851351726
1625.0000000000000 6 2 8
1 2085.7896902675798 143.93880903260515
1750.0000000000000 6 2 8
1 2096.9683679530422 137.97819387953029
1750.0000000000000 6 2 8
1 2096.1920530615557 138.13983936558543
1875.0000000000000 6 2 8
1 2110.2733579141245 137.14719261606336
1875.0000000000000 6 2 8
1 2110.0044804054342 136.36664025248936
2000.0000000000000 6 2 8
1 2125.3988552854548 140.25295471705434
2000.0000000000000 6 2 8
1 2125.5628691005422 138.80541480364869
2200.0000000000000 6 2 8
1 2153.7071572377395 154.67343861421855
2200.0000000000000 4 4 8
1 2062.9537215817604 125.63590916130970
2400.0000000000000 2 6 8
1 2079.1691305633526 128.45300829445492
2400.0000000000000 4 4 8
1 2182.3609742366366 179.92427009184806
2500.0000000000000 4 12 16
1 2078.7139130813293 122.95376539994112
2500.0000000000000 2 14 16
1 2018.7865012900581 102.77076858808196
2600.0000000000000 0 8 8
1 2052.4516823807867 115.88291282769777
2600.0000000000000 1 7 8
1 2091.1503911421169 132.78123083258131
2800.0000000000000 0 8 8
1 2059.8200817505190 117.45546583916115
750.00000000000000 4 0 4
1 2094.5374089648808 141.25604727107276
1125.0000000000000 4 0 4
1 2095.1350358125869 136.23156894678814
1312.5000000000000 4 0 4
1 2098.6369500567530 132.28005930406351
1437.5000000000000 3 1 4
1 2077.3563384803633 162.04772864891063
1562.5000000000000 3 1 4
1 2082.4098006667241 148.40959832471688
1687.5000000000000 3 1 4
1 2089.2964610840449 139.93138692694600
1812.5000000000000 3 1 4
1 2102.8520906894169 136.99947469589628
1937.5000000000000 3 1 4
1 2117.6916907631139 137.58004756246686
2100.0000000000000 3 1 4
1 2139.9485619107468 145.84814899106789
2300.0000000000000 2 2 4
1 2114.8914542444581 141.62137491315409
2450.0000000000000 1 3 4
1 2082.7753243782572 129.24157555116741
2550.0000000000000 0 4 4
1 2049.5215175328744 115.04839208858810
2700.0000000000000 0 4 4
1 2056.6204723066903 116.76376156632173
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2550.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2500, 2500, 4
Adaptive temp step = 100
2500
2500, 2500, 4
Adaptive temp step = 100
2500
2600, 2600, 4
Adaptive temp step = 100
2600
2550, 2550, 4
Adaptive temp step = 100
2550
Start running job (temp, id) 2550 1000 ...
Using closest available scale or default: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = -2659.183736
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2550 1100 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = 1735.404620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2550 1200 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = -1453.579440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2550 1300 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = 2759.972550
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps
['Ca', 'B']
elements: ['Ca', 'B']
counts: [24, 144]
solid atom IDs: 1:168
liquid atom IDs: 169:336
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 54 folders
Wrote phase_pred.csv
Label counts:
solid = 28
liquid = 26
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2500 | 2 | 6 | 8
2550 | 0 | 3 | 3
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2058.34 K
Uncertainty = 119.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2058.7029086490288 120.35722794690561
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1625 3 1 4
1750 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2500 2 6 8
2550 0 3 3
2600 0 4 4
2800 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2550.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2550.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2500, 2500, 4
Adaptive temp step = 100
2500
2500, 2500, 4
Adaptive temp step = 100
2500
2550, 2550, 4
Adaptive temp step = 100
2550
Start running job (temp, id) 2550 1300 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = -6112.211080
Step reduced to 0.005
New scale = 1.032500000000001
==============================
Iteration 2
Current scale = 1.032500000000001
Pressure = 10590.971760
Step reduced to 0.0025
New scale = 1.035000000000001
==============================
Iteration 3
Current scale = 1.035000000000001
Pressure = 2911.453780
Converged!
Now running full trajectory...
Completed!
==============================
2500, 2500, 4
Adaptive temp step = 100
2500
2550, 2550, 4
Adaptive temp step = 100
2550
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 55 folders
Wrote phase_pred.csv
Label counts:
solid = 28
liquid = 27
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2500 | 2 | 6 | 8
2550 | 0 | 4 | 4
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.28 K
Uncertainty = 115.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.2375436099364 115.48612945423474
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1625 3 1 4
1750 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2500 2 6 8
2550 0 4 4
2600 0 4 4
2800 0 4 4
current fit
1 2050.2375436099364 115.48612945423474
possibilities:
current fit
1 2049.5411138963450 115.42520311050738
possibilities:
500.00000000000000 2 0 2
1 2049.5582887032720 115.49329063267233
1000.0000000000000 2 0 2
1 2050.6684108401914 115.59718915917601
1000.0000000000000 2 0 2
1 2049.6916974663218 115.45264951126777
1250.0000000000000 2 0 2
1 2051.2711191218773 114.33472068051638
1250.0000000000000 2 0 2
1 2050.5115403924860 114.12879378733287
1375.0000000000000 8 0 8
1 2058.9940375516103 109.60491665605305
1375.0000000000000 7 1 8
1 2017.9909341140676 129.00299159712262
1500.0000000000000 6 2 8
1 2026.3929679039513 120.02577769816307
1500.0000000000000 7 1 8
1 2064.9575605390341 107.65676248841339
1625.0000000000000 6 2 8
1 2037.9385580369910 114.62778376571654
1625.0000000000000 6 2 8
1 2038.0234832864803 114.17804949178409
1750.0000000000000 6 2 8
1 2050.6509246369455 110.35759075194508
1750.0000000000000 6 2 8
1 2050.9035784804560 110.57102870712994
1875.0000000000000 6 2 8
1 2065.0654449240487 109.55842955734644
1875.0000000000000 6 2 8
1 2065.1383979469206 109.44026970368076
2000.0000000000000 6 2 8
1 2079.6938471692351 110.69149606524684
2000.0000000000000 6 2 8
1 2079.6263692052294 110.13479779689115
2200.0000000000000 6 2 8
1 2099.2029495830648 118.52891855004508
2200.0000000000000 4 4 8
1 2030.0869968005322 107.41324105364143
2400.0000000000000 2 6 8
1 2045.0143925347700 109.89863003904759
2400.0000000000000 4 4 8
1 2113.9619722384627 130.63207845001185
2500.0000000000000 4 12 16
1 2049.5492602647269 108.69148995146053
2500.0000000000000 2 14 16
1 2001.5013095994441 96.407008379861779
2550.0000000000000 0 8 8
1 2023.8108735757139 103.04078080710451
2550.0000000000000 1 7 8
1 2050.5458813753680 112.32021638023262
2600.0000000000000 0 8 8
1 2025.8479477084193 103.62419791113730
2600.0000000000000 0 8 8
1 2025.0647624665969 103.58534106983768
2800.0000000000000 0 8 8
1 2032.1764443293764 105.21672414721758
750.00000000000000 4 0 4
1 2049.4141461824920 115.49950888599338
1125.0000000000000 4 0 4
1 2052.3772662379729 113.19895192420613
1312.5000000000000 4 0 4
1 2055.7138748096581 110.09163511549515
1437.5000000000000 3 1 4
1 2022.1818932623751 124.59089583643063
1562.5000000000000 3 1 4
1 2031.4418681231220 117.21517282161139
1687.5000000000000 3 1 4
1 2044.1328297393536 112.50271790272359
1812.5000000000000 3 1 4
1 2057.6327668724020 109.89219902306330
1937.5000000000000 3 1 4
1 2072.4219464231592 109.69575017853376
2100.0000000000000 3 1 4
1 2089.6598770998953 114.05242672674673
2300.0000000000000 2 2 4
1 2070.6837521020088 115.59744040199762
2450.0000000000000 1 3 4
1 2046.7164388434680 110.55736729723652
2525.0000000000000 0 4 4
1 2022.6713995413863 103.23556451625406
2575.0000000000000 0 4 4
1 2024.4345121945009 103.95865117600006
2700.0000000000000 0 4 4
1 2028.9364728913229 103.86350911201232
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2550.0000000000000 K
next job: 8 MD duplicate(s) at 2550.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2500, 2500, 4
Adaptive temp step = 100
2500
2500, 2500, 4
Adaptive temp step = 100
2500
2550, 2550, 4
Adaptive temp step = 100
2550
2550, 2550, 8
Adaptive temp step = 100
2550
Start running job (temp, id) 2550 1400 ...
Using scale from current temperature folder: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = 2322.955010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2550 1500 ...
Using scale from current temperature folder: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = 4711.823160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2550 1600 ...
Using scale from current temperature folder: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = -1113.963700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2550 1700 ...
Using scale from current temperature folder: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = -2264.739930
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 59 folders
Wrote phase_pred.csv
Label counts:
solid = 30
liquid = 29
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2500 | 2 | 6 | 8
2550 | 2 | 6 | 8
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2084.30 K
Uncertainty = 124.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2083.8717318144190 123.99399187283466
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1625 3 1 4
1750 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2500 2 6 8
2550 2 6 8
2600 0 4 4
2800 0 4 4
current fit
1 2083.8717318144190 123.99399187283466
possibilities:
current fit
1 2084.1519709065215 124.07566714177763
possibilities:
500.00000000000000 2 0 2
1 2084.1837799265136 123.53871758528705
1000.0000000000000 2 0 2
1 2084.1008835585412 123.98113339071647
1000.0000000000000 2 0 2
1 2084.5671232569102 124.03857523263362
1250.0000000000000 2 0 2
1 2085.8472249939323 122.94328623508798
1250.0000000000000 2 0 2
1 2085.7597145280438 122.43639801521000
1375.0000000000000 8 0 8
1 2094.5034280630380 116.67174474687171
1375.0000000000000 7 1 8
1 2054.5955269376173 139.25299824675821
1500.0000000000000 6 2 8
1 2063.0841613927560 129.98248835503622
1500.0000000000000 7 1 8
1 2101.1231259522192 114.20371849463170
1625.0000000000000 6 2 8
1 2073.2723887876891 123.11482833436179
1625.0000000000000 6 2 8
1 2073.5090235257394 123.65938426030762
1750.0000000000000 6 2 8
1 2085.2066076750343 119.66787221898683
1750.0000000000000 6 2 8
1 2085.2282448992173 119.28284330817210
1875.0000000000000 6 2 8
1 2099.1031287440510 118.33117724040642
1875.0000000000000 6 2 8
1 2097.8487238916623 118.17682671911973
2000.0000000000000 6 2 8
1 2111.5111806691007 119.02432025615559
2000.0000000000000 6 2 8
1 2111.4922565578104 119.02701591861513
2200.0000000000000 6 2 8
1 2129.2468280187522 126.34792856728714
2200.0000000000000 4 4 8
1 2059.1528141908607 115.39540668578029
2400.0000000000000 2 6 8
1 2073.5962340235765 117.40680191589905
2400.0000000000000 4 4 8
1 2144.6777026594987 137.90559075607763
2500.0000000000000 4 12 16
1 2074.5352800404639 114.88078480684635
2500.0000000000000 4 12 16
1 2074.7153335111575 114.41125149728730
2550.0000000000000 4 12 16
1 2078.4569051521562 115.76777538178463
2550.0000000000000 2 14 16
1 2031.2048257029712 102.47295165423583
2600.0000000000000 0 8 8
1 2054.5569670599775 110.78956556923029
2600.0000000000000 1 7 8
1 2083.2670169901967 120.04335184409877
2800.0000000000000 0 8 8
1 2062.0701746159471 111.84958474025511
750.00000000000000 4 0 4
1 2083.8308479421921 123.47011528102315
1125.0000000000000 4 0 4
1 2086.7962546783760 120.39670313663623
1312.5000000000000 4 0 4
1 2092.0261780211285 117.91853570079537
1437.5000000000000 3 1 4
1 2058.8968230854534 134.25880537783124
1562.5000000000000 3 1 4
1 2068.2681045863446 126.36392063210725
1687.5000000000000 3 1 4
1 2079.6480425163118 121.11045017531939
1812.5000000000000 3 1 4
1 2092.1221215694445 117.69555234704994
1937.5000000000000 3 1 4
1 2104.8342888637517 118.06326531231161
2100.0000000000000 3 1 4
1 2121.5238546045184 122.12339586402719
2300.0000000000000 2 2 4
1 2101.3857439734415 122.98722590121579
2450.0000000000000 1 3 4
1 2076.5518250780224 118.46228541839241
2525.0000000000000 1 3 4
1 2080.0417960406598 119.46410904993235
2575.0000000000000 0 4 4
1 2053.6456099977449 110.42113573817865
2700.0000000000000 0 4 4
1 2058.5914549355530 110.84356548224163
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2550.0000000000000 K
next job: 4 MD duplicate(s) at 2550.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2575.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2500, 2500, 4
Adaptive temp step = 100
2500
2500, 2500, 4
Adaptive temp step = 100
2500
2550, 2550, 4
Adaptive temp step = 100
2550
2550, 2550, 4
Adaptive temp step = 100
2550
2600, 2600, 4
Adaptive temp step = 100
2600
2575, 2575, 4
Adaptive temp step = 100
2575
Start running job (temp, id) 2575 1000 ...
Using closest available scale or default: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = -4159.076100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2575 1100 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = -119.421270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2575 1200 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = -1644.243190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2575 1300 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = -381.095245
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 63 folders
Wrote phase_pred.csv
Label counts:
solid = 31
liquid = 32
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2500 | 2 | 6 | 8
2550 | 2 | 6 | 8
2575 | 1 | 3 | 4
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2082.20 K
Uncertainty = 119.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2081.9591517296358 119.97692533477564
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1625 3 1 4
1750 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2500 2 6 8
2550 2 6 8
2575 1 3 4
2600 0 4 4
2800 0 4 4
current fit
1 2081.9591517296358 119.97692533477564
possibilities:
current fit
1 2081.8552978518956 119.78288849808185
possibilities:
500.00000000000000 2 0 2
1 2082.1500271388786 119.94696622924847
1000.0000000000000 2 0 2
1 2082.5370574146023 119.35999272135528
1000.0000000000000 2 0 2
1 2082.7083714828677 119.07867957460103
1250.0000000000000 2 0 2
1 2083.7885336822387 117.82672132934985
1250.0000000000000 2 0 2
1 2083.6758319931810 117.97381500901722
1375.0000000000000 8 0 8
1 2094.0333207589852 112.70603220554153
1375.0000000000000 7 1 8
1 2048.3306998988564 131.21528299716925
1500.0000000000000 6 2 8
1 2058.3824685168211 123.16391265097357
1500.0000000000000 7 1 8
1 2100.1416353077452 110.44278025672627
1625.0000000000000 6 2 8
1 2070.7241615678595 118.39722620757951
1625.0000000000000 6 2 8
1 2071.0785758858742 118.07055432406270
1750.0000000000000 6 2 8
1 2083.4390521603964 114.72057265661853
1750.0000000000000 6 2 8
1 2083.1045582777492 114.62443484033240
1875.0000000000000 6 2 8
1 2095.7462510037481 113.18510967980589
1875.0000000000000 6 2 8
1 2096.1471973249672 113.28658541630938
2000.0000000000000 6 2 8
1 2108.0398344133819 113.84513710515718
2000.0000000000000 6 2 8
1 2108.2488237886223 114.36031811430566
2200.0000000000000 6 2 8
1 2124.7960616554560 119.84625807397406
2200.0000000000000 4 4 8
1 2058.8463158827926 112.72775814286875
2400.0000000000000 2 6 8
1 2072.9014958245602 114.24934149152581
2400.0000000000000 4 4 8
1 2135.6871123103606 128.34358405305122
2500.0000000000000 4 12 16
1 2074.1391005485884 111.88102462566575
2500.0000000000000 4 12 16
1 2075.0395425505390 112.37483811341956
2550.0000000000000 4 12 16
1 2077.7043116471318 113.12435926900874
2550.0000000000000 4 12 16
1 2077.7037871695520 113.66430418294750
2575.0000000000000 2 6 8
1 2080.0860848023203 116.71571177544003
2575.0000000000000 1 7 8
1 2055.3954182608791 108.99546515375854
2600.0000000000000 0 8 8
1 2056.6064452530436 108.79466121295596
2600.0000000000000 1 7 8
1 2080.4782533693351 116.82410859987495
2800.0000000000000 0 8 8
1 2063.8974093810725 109.71508419078631
750.00000000000000 4 0 4
1 2082.3705509574311 119.22053897456824
1125.0000000000000 4 0 4
1 2085.4148324872108 116.39370520059738
1312.5000000000000 4 0 4
1 2090.7828597932221 113.41047336666952
1437.5000000000000 3 1 4
1 2053.3509322654909 128.09337448277506
1562.5000000000000 3 1 4
1 2064.5513881401785 120.70544955073822
1687.5000000000000 3 1 4
1 2076.5891937414344 116.26741085771546
1812.5000000000000 3 1 4
1 2089.9071795248010 113.24283119209434
1937.5000000000000 3 1 4
1 2103.0736352856252 113.60969514317463
2100.0000000000000 3 1 4
1 2116.8808423189930 115.67611551802086
2300.0000000000000 2 2 4
1 2097.8628374258064 118.00348086723835
2450.0000000000000 1 3 4
1 2075.0375857421836 114.31873556528538
2525.0000000000000 1 3 4
1 2078.2679607426803 115.75033986766371
2562.5000000000000 1 3 4
1 2079.6638712307267 115.88725489021499
2587.5000000000000 0 4 4
1 2056.4357619089119 109.01590236812737
2700.0000000000000 0 4 4
1 2060.5385634803133 109.07629800252211
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2550.0000000000000 K
next job: 4 MD duplicate(s) at 2550.0000000000000 K
next job: 4 MD duplicate(s) at 2575.0000000000000 K
next job: 4 MD duplicate(s) at 2575.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2600.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2500, 2500, 4
Adaptive temp step = 100
2500
2500, 2500, 4
Adaptive temp step = 100
2500
2550, 2550, 4
Adaptive temp step = 100
2550
2550, 2550, 4
Adaptive temp step = 100
2550
2575, 2575, 4
Adaptive temp step = 100
2575
2575, 2575, 4
Adaptive temp step = 100
2575
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 8
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1400 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = 10.004757
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1500 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = -3267.772544
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1600 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = -2983.059081
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1700 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = -7623.183080
Step reduced to 0.005
New scale = 1.032500000000001
==============================
Iteration 2
Current scale = 1.032500000000001
Pressure = 9609.120220
Step reduced to 0.0025
New scale = 1.035000000000001
==============================
Iteration 3
Current scale = 1.035000000000001
Pressure = 7201.288340
New scale = 1.037500000000001
==============================
Iteration 4
Current scale = 1.037500000000001
Pressure = 2465.765361
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 67 folders
Wrote phase_pred.csv
Label counts:
solid = 32
liquid = 35
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2500 | 2 | 6 | 8
2550 | 2 | 6 | 8
2575 | 1 | 3 | 4
2600 | 1 | 7 | 8
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2080.93 K
Uncertainty = 116.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2081.3441732843562 116.58309219464439
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1625 3 1 4
1750 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2500 2 6 8
2550 2 6 8
2575 1 3 4
2600 1 7 8
2800 0 4 4
current fit
1 2081.3441732843562 116.58309219464439
possibilities:
current fit
1 2081.0819134218050 117.25405494190396
possibilities:
500.00000000000000 2 0 2
1 2081.0949242637503 116.82803867043650
1000.0000000000000 2 0 2
1 2081.7280517862155 116.28357899619806
1000.0000000000000 2 0 2
1 2081.8218476229831 116.82258607488374
1250.0000000000000 2 0 2
1 2082.6826016559216 115.09376706139943
1250.0000000000000 2 0 2
1 2083.6892358814921 115.80733820338068
1375.0000000000000 8 0 8
1 2093.3379931395439 110.07775038828198
1375.0000000000000 7 1 8
1 2046.0428457291564 126.32827243961466
1500.0000000000000 6 2 8
1 2057.9266653509217 119.44622778085710
1500.0000000000000 7 1 8
1 2100.4253100563442 107.59022342133919
1625.0000000000000 6 2 8
1 2069.9232543835237 114.01836892907581
1625.0000000000000 6 2 8
1 2070.3227994391837 114.83382524923687
1750.0000000000000 6 2 8
1 2082.8311740373492 111.27789960530900
1750.0000000000000 6 2 8
1 2082.2624913114455 111.63122596413558
1875.0000000000000 6 2 8
1 2095.3100798605351 109.97077533903158
1875.0000000000000 6 2 8
1 2095.1230880477256 110.01819587734643
2000.0000000000000 6 2 8
1 2106.5075241180721 110.67940062505619
2000.0000000000000 6 2 8
1 2106.2794220834926 110.19288241022402
2200.0000000000000 6 2 8
1 2121.1782912648719 115.47105535885157
2200.0000000000000 4 4 8
1 2059.6865894836537 111.42618679578801
2400.0000000000000 2 6 8
1 2073.2431802740430 112.83706343630737
2400.0000000000000 4 4 8
1 2129.6883475799896 123.73024198986280
2500.0000000000000 4 12 16
1 2074.0431520146321 110.82712101316882
2500.0000000000000 4 12 16
1 2073.4848494040357 110.49689906172291
2550.0000000000000 4 12 16
1 2077.8456415794667 111.72382149260078
2550.0000000000000 4 12 16
1 2077.5508433348587 111.40507045508633
2575.0000000000000 2 6 8
1 2079.5143287478404 114.45557819476731
2575.0000000000000 1 7 8
1 2057.3915408501853 107.89601112470510
2600.0000000000000 2 14 16
1 2060.1623984747584 106.82010457807257
2600.0000000000000 2 14 16
1 2059.9106330782688 107.33282422670514
2800.0000000000000 0 8 8
1 2064.8080889089583 108.53153504026544
750.00000000000000 4 0 4
1 2081.3942293448954 116.84389919111972
1125.0000000000000 4 0 4
1 2084.9216397964478 113.60723954239366
1312.5000000000000 4 0 4
1 2090.9348564330189 111.44591568219691
1437.5000000000000 3 1 4
1 2051.7585849298011 123.10019189066722
1562.5000000000000 3 1 4
1 2064.2725429022498 116.99003955612643
1687.5000000000000 3 1 4
1 2075.7592116410856 112.29812583287503
1812.5000000000000 3 1 4
1 2088.9029634261315 110.56637620760401
1937.5000000000000 3 1 4
1 2101.6897503983728 110.05998647252876
2100.0000000000000 3 1 4
1 2114.4036762984242 113.13868250656991
2300.0000000000000 2 2 4
1 2096.3290810550807 115.62980744686146
2450.0000000000000 1 3 4
1 2074.8889466868436 112.72977945526860
2525.0000000000000 1 3 4
1 2077.8745802162339 113.52742971810572
2562.5000000000000 1 3 4
1 2079.3374225257344 114.04090477203401
2587.5000000000000 1 3 4
1 2079.8643847010417 114.09515391546368
2700.0000000000000 0 4 4
1 2062.3959907198018 107.46408298771885
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2550.0000000000000 K
next job: 4 MD duplicate(s) at 2550.0000000000000 K
next job: 4 MD duplicate(s) at 2575.0000000000000 K
next job: 4 MD duplicate(s) at 2575.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2700.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2500, 2500, 4
Adaptive temp step = 100
2500
2500, 2500, 4
Adaptive temp step = 100
2500
2550, 2550, 4
Adaptive temp step = 100
2550
2550, 2550, 4
Adaptive temp step = 100
2550
2575, 2575, 4
Adaptive temp step = 100
2575
2575, 2575, 4
Adaptive temp step = 100
2575
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
2700, 2700, 4
Adaptive temp step = 100
2700
Start running job (temp, id) 2700 1000 ...
Using closest available scale or default: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = 199.934930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2700 1100 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = 1523.993340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2700 1200 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = 497.859630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2700 1300 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = 2779.917420
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps
['Ca', 'B']
elements: ['Ca', 'B']
counts: [24, 144]
solid atom IDs: 1:168
liquid atom IDs: 169:336
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 70 folders
Wrote phase_pred.csv
Label counts:
solid = 32
liquid = 38
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2500 | 2 | 6 | 8
2550 | 2 | 6 | 8
2575 | 1 | 3 | 4
2600 | 1 | 7 | 8
2700 | 0 | 3 | 3
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2066.40 K
Uncertainty = 110.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2066.6193161553697 110.37907629818908
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1625 3 1 4
1750 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2500 2 6 8
2550 2 6 8
2575 1 3 4
2600 1 7 8
2700 0 3 3
2800 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2550.0000000000000 K
next job: 4 MD duplicate(s) at 2550.0000000000000 K
next job: 4 MD duplicate(s) at 2575.0000000000000 K
next job: 4 MD duplicate(s) at 2575.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2700.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2700.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2500, 2500, 4
Adaptive temp step = 100
2500
2500, 2500, 4
Adaptive temp step = 100
2500
2550, 2550, 4
Adaptive temp step = 100
2550
2550, 2550, 4
Adaptive temp step = 100
2550
2575, 2575, 4
Adaptive temp step = 100
2575
2575, 2575, 4
Adaptive temp step = 100
2575
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2700, 2700, 4
Adaptive temp step = 100
2700
Start running job (temp, id) 2700 1300 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = 3244.825914
Converged!
Now running full trajectory...
Completed!
==============================
2600, 2600, 4
Adaptive temp step = 100
2600
2700, 2700, 4
Adaptive temp step = 100
2700
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 71 folders
Wrote phase_pred.csv
Label counts:
solid = 32
liquid = 39
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 3 | 1 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2500 | 2 | 6 | 8
2550 | 2 | 6 | 8
2575 | 1 | 3 | 4
2600 | 1 | 7 | 8
2700 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2062.80 K
Uncertainty = 108.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2061.8604773865568 107.97422450549149
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1625 3 1 4
1750 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2500 2 6 8
2550 2 6 8
2575 1 3 4
2600 1 7 8
2700 0 4 4
2800 0 4 4
current fit
1 2061.8604773865568 107.97422450549149
possibilities:
current fit
1 2062.1241737350942 108.16016314836398
possibilities:
500.00000000000000 2 0 2
1 2062.5118780304483 108.13552109133519
1000.0000000000000 2 0 2
1 2062.0707508426981 107.57273827923881
1000.0000000000000 2 0 2
1 2063.1262545868185 108.11074956011582
1250.0000000000000 2 0 2
1 2064.8436500586349 106.80288343193054
1250.0000000000000 2 0 2
1 2064.5610967725743 107.18929556337201
1375.0000000000000 8 0 8
1 2074.5927810586650 101.84272744642752
1375.0000000000000 7 1 8
1 2021.2726309173374 115.16574164245729
1500.0000000000000 6 2 8
1 2034.8128503487719 108.97889255610349
1500.0000000000000 7 1 8
1 2081.7615628564677 99.994348420949251
1625.0000000000000 6 2 8
1 2049.0205785362996 105.37956250518836
1625.0000000000000 6 2 8
1 2049.0030866015304 104.94125420645710
1750.0000000000000 6 2 8
1 2063.1173504971621 102.10231410831064
1750.0000000000000 6 2 8
1 2062.6187309918846 102.54659199263290
1875.0000000000000 6 2 8
1 2076.7253015872966 101.31013226516643
1875.0000000000000 6 2 8
1 2076.0196301772180 100.84881538695166
2000.0000000000000 6 2 8
1 2088.1203788267871 101.64264740208256
2000.0000000000000 6 2 8
1 2087.8633416223756 101.34449855278565
2200.0000000000000 6 2 8
1 2100.6216875915966 106.15484755454055
2200.0000000000000 4 4 8
1 2044.4186321018440 103.79740009093574
2400.0000000000000 2 6 8
1 2056.9761960852034 105.29191598049697
2400.0000000000000 4 4 8
1 2105.1396340495226 111.96297255889451
2500.0000000000000 4 12 16
1 2060.5452207803633 104.60655789857715
2500.0000000000000 4 12 16
1 2060.6200992145364 104.68182755083981
2550.0000000000000 4 12 16
1 2063.8473168680366 105.77840967929201
2550.0000000000000 4 12 16
1 2063.5259310241086 105.26087805462822
2575.0000000000000 2 6 8
1 2063.7508404798227 107.23561837475438
2575.0000000000000 1 7 8
1 2044.3726914493229 102.55055471183421
2600.0000000000000 2 14 16
1 2048.8118242921983 101.88385209895515
2600.0000000000000 2 14 16
1 2048.2948487705553 102.39950046933386
2700.0000000000000 0 8 8
1 2049.0476597725574 102.98201773547989
2700.0000000000000 0 8 8
1 2048.4214246648003 102.49082231180319
2800.0000000000000 0 8 8
1 2051.4557332850231 102.98699180748768
750.00000000000000 4 0 4
1 2062.3952245240307 107.71926385357705
1125.0000000000000 4 0 4
1 2066.2556860978766 105.38362146794726
1312.5000000000000 4 0 4
1 2072.3279772801015 102.95791052330021
1437.5000000000000 3 1 4
1 2028.0890243352351 112.41874671498748
1562.5000000000000 3 1 4
1 2042.2124633042499 107.11563667904130
1687.5000000000000 3 1 4
1 2056.6836995353069 103.96307493208658
1812.5000000000000 3 1 4
1 2068.7235298911451 101.71661461593040
1937.5000000000000 3 1 4
1 2082.1954449860523 101.32002223904152
2100.0000000000000 3 1 4
1 2095.2517305774236 103.02393438774078
2300.0000000000000 2 2 4
1 2077.5956185915961 106.48361218994192
2450.0000000000000 1 3 4
1 2059.4856325140349 105.67929372209056
2525.0000000000000 1 3 4
1 2062.2351244503798 106.53313494958216
2562.5000000000000 1 3 4
1 2062.7559009812030 106.91386714323542
2587.5000000000000 1 3 4
1 2063.2452989552944 106.91838048284538
2650.0000000000000 0 4 4
1 2047.3091355692652 102.24601042640720
2750.0000000000000 0 4 4
1 2050.1968415057017 102.73450360417023
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2550.0000000000000 K
next job: 4 MD duplicate(s) at 2550.0000000000000 K
next job: 4 MD duplicate(s) at 2575.0000000000000 K
next job: 4 MD duplicate(s) at 2575.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2700.0000000000000 K
next job: 8 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2500, 2500, 4
Adaptive temp step = 100
2500
2500, 2500, 4
Adaptive temp step = 100
2500
2550, 2550, 4
Adaptive temp step = 100
2550
2550, 2550, 4
Adaptive temp step = 100
2550
2575, 2575, 4
Adaptive temp step = 100
2575
2575, 2575, 4
Adaptive temp step = 100
2575
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2700, 2700, 4
Adaptive temp step = 100
2700
1500, 1500, 8
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1400 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 3779.427151
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1500 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 7647.300280
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -17961.041678
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = -10608.124819
New scale = 1.0175000000000005
==============================
Iteration 4
Current scale = 1.0175000000000005
Pressure = 7911.515562
Step reduced to 0.0025
New scale = 1.0200000000000005
==============================
Iteration 5
Current scale = 1.0200000000000005
Pressure = -1101.654443
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1600 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -1703.871994
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1700 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 4849.810610
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 75 folders
Wrote phase_pred.csv
Label counts:
solid = 35
liquid = 40
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 6 | 2 | 8
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2500 | 2 | 6 | 8
2550 | 2 | 6 | 8
2575 | 1 | 3 | 4
2600 | 1 | 7 | 8
2700 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2035.03 K
Uncertainty = 109.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2035.1133886065936 109.22777829480269
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 6 2 8
1625 3 1 4
1750 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2500 2 6 8
2550 2 6 8
2575 1 3 4
2600 1 7 8
2700 0 4 4
2800 0 4 4
current fit
1 2035.1133886065936 109.22777829480269
possibilities:
current fit
1 2035.2581166040095 108.88792285157629
possibilities:
500.00000000000000 2 0 2
1 2033.9645121925128 109.31451301371236
1000.0000000000000 2 0 2
1 2035.2945779900649 109.22293125629074
1000.0000000000000 2 0 2
1 2035.4295139711921 109.11298500483633
1250.0000000000000 2 0 2
1 2037.4958024762063 107.87591734109363
1250.0000000000000 2 0 2
1 2037.9222999936544 108.24503242047842
1375.0000000000000 8 0 8
1 2048.4640191528138 103.34984104393571
1375.0000000000000 7 1 8
1 2004.5638072152967 113.88294627247758
1500.0000000000000 12 4 16
1 2002.1696979286219 108.46225423144504
1500.0000000000000 14 2 16
1 2069.5726209910254 96.896573475309069
1625.0000000000000 6 2 8
1 2027.9503284734517 106.12588233756124
1625.0000000000000 6 2 8
1 2027.9228395434814 106.35317247382824
1750.0000000000000 6 2 8
1 2040.6749322600315 104.14459412127600
1750.0000000000000 6 2 8
1 2039.5885970787642 103.98075549361624
1875.0000000000000 6 2 8
1 2051.5050783627812 104.27108031979306
1875.0000000000000 6 2 8
1 2051.4498646370012 103.43888642153212
2000.0000000000000 6 2 8
1 2061.8495266933428 105.02129087938692
2000.0000000000000 6 2 8
1 2061.5670472217489 104.96980991633394
2200.0000000000000 6 2 8
1 2073.6667526418610 109.52519089031543
2200.0000000000000 4 4 8
1 2018.9390101613953 104.36337574388197
2400.0000000000000 2 6 8
1 2030.3188406951704 106.21752437962807
2400.0000000000000 4 4 8
1 2079.1717217702612 114.78659128589337
2500.0000000000000 4 12 16
1 2031.3997241019501 104.85287857851611
2500.0000000000000 4 12 16
1 2031.8633943554637 105.06264911754947
2550.0000000000000 4 12 16
1 2034.7621066210397 105.83091513473984
2550.0000000000000 4 12 16
1 2035.5148367877746 106.31543655530039
2575.0000000000000 2 6 8
1 2035.0053658649665 107.59005468496991
2575.0000000000000 1 7 8
1 2015.1461322143496 103.09799748167931
2600.0000000000000 2 14 16
1 2018.0948350721801 102.27064282618517
2600.0000000000000 2 14 16
1 2018.2197193738600 102.18437478848244
2700.0000000000000 0 8 8
1 2019.2158662486679 102.68630111121215
2700.0000000000000 0 8 8
1 2018.9611860701277 103.00865884521977
2800.0000000000000 0 8 8
1 2021.3277987906945 103.07472292655108
750.00000000000000 4 0 4
1 2034.7535159504198 109.18066223325300
1125.0000000000000 4 0 4
1 2038.9135600672496 107.14162767002337
1312.5000000000000 4 0 4
1 2045.2422209619081 104.68365941150277
1437.5000000000000 3 1 4
1 2010.7339200031658 111.29266757799819
1562.5000000000000 3 1 4
1 2022.1451264335196 107.42225747527394
1687.5000000000000 3 1 4
1 2034.3002857386816 104.90580410559581
1812.5000000000000 3 1 4
1 2045.5530168895552 103.71703830576442
1937.5000000000000 3 1 4
1 2057.1427558112960 104.17456843521242
2100.0000000000000 3 1 4
1 2068.1311007958511 107.08431433377265
2300.0000000000000 2 2 4
1 2050.3068105948782 108.48411610062809
2450.0000000000000 1 3 4
1 2031.7031288848991 106.28719984719561
2525.0000000000000 1 3 4
1 2033.8910765699106 107.20230915822904
2562.5000000000000 1 3 4
1 2035.1394544252744 107.66436569169524
2587.5000000000000 1 3 4
1 2035.8484548908782 107.68253277529622
2650.0000000000000 0 4 4
1 2017.3742437151795 102.80277401505373
2750.0000000000000 0 4 4
1 2020.9296174096519 103.07404192049771
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2550.0000000000000 K
next job: 4 MD duplicate(s) at 2550.0000000000000 K
next job: 4 MD duplicate(s) at 2575.0000000000000 K
next job: 4 MD duplicate(s) at 2575.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2700.0000000000000 K
next job: 8 MD duplicate(s) at 2700.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2500, 2500, 4
Adaptive temp step = 100
2500
2500, 2500, 4
Adaptive temp step = 100
2500
2550, 2550, 4
Adaptive temp step = 100
2550
2550, 2550, 4
Adaptive temp step = 100
2550
2575, 2575, 4
Adaptive temp step = 100
2575
2575, 2575, 4
Adaptive temp step = 100
2575
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2700, 2700, 4
Adaptive temp step = 100
2700
2700, 2700, 8
Adaptive temp step = 100
2700
Start running job (temp, id) 2700 1400 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = 3716.561214
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2700 1500 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = -3142.580338
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2700 1600 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = 581.590020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2700 1700 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = 4123.417110
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 79 folders
Wrote phase_pred.csv
Label counts:
solid = 35
liquid = 44
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 6 | 2 | 8
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2500 | 2 | 6 | 8
2550 | 2 | 6 | 8
2575 | 1 | 3 | 4
2600 | 1 | 7 | 8
2700 | 0 | 8 | 8
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2018.50 K
Uncertainty = 103.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2019.0781887432954 103.00289205444220
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 6 2 8
1625 3 1 4
1750 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2500 2 6 8
2550 2 6 8
2575 1 3 4
2600 1 7 8
2700 0 8 8
2800 0 4 4
current fit
1 2019.0781887432954 103.00289205444220
possibilities:
current fit
1 2018.7003737644829 102.60283300407326
possibilities:
500.00000000000000 2 0 2
1 2019.5107849953363 102.98268375348826
1000.0000000000000 2 0 2
1 2018.5528979281667 102.75117713882642
1000.0000000000000 2 0 2
1 2019.6879070515827 102.53260401537557
1250.0000000000000 2 0 2
1 2021.4100673085579 101.86293018137901
1250.0000000000000 2 0 2
1 2020.9913424406104 102.19988471806252
1375.0000000000000 8 0 8
1 2031.6566517274819 97.803788285561893
1375.0000000000000 7 1 8
1 1985.5822144470903 106.20163594064499
1500.0000000000000 12 4 16
1 1983.0420732578054 101.13420939498810
1500.0000000000000 14 2 16
1 2053.7369720643519 91.317312302943776
1625.0000000000000 6 2 8
1 2011.0862569227781 99.754029263888555
1625.0000000000000 6 2 8
1 2010.9962802717284 99.097524141036814
1750.0000000000000 6 2 8
1 2023.9481612385703 97.335246640277873
1750.0000000000000 6 2 8
1 2024.3156418386052 97.578148610625774
1875.0000000000000 6 2 8
1 2035.9704045913602 97.690916060157249
1875.0000000000000 6 2 8
1 2035.7889915024398 97.193292588333705
2000.0000000000000 6 2 8
1 2046.1299807016455 98.163083484705297
2000.0000000000000 6 2 8
1 2045.5931848012769 98.492640855449608
2200.0000000000000 6 2 8
1 2055.9616496357139 102.00649006376682
2200.0000000000000 4 4 8
1 2005.7347615960475 98.690016254563560
2400.0000000000000 2 6 8
1 2016.0894580679733 100.38660102286251
2400.0000000000000 4 4 8
1 2060.4307705117130 107.23531197396143
2500.0000000000000 4 12 16
1 2019.3692682993365 100.42300640110373
2500.0000000000000 4 12 16
1 2018.9255051568505 100.22658485475229
2550.0000000000000 4 12 16
1 2021.5003058537447 100.96994304981280
2550.0000000000000 4 12 16
1 2021.5877381048708 101.18840633810173
2575.0000000000000 2 6 8
1 2021.0389153817782 102.25347298750737
2575.0000000000000 1 7 8
1 2002.6631040824618 97.949507387067342
2600.0000000000000 2 14 16
1 2007.7708980118632 98.036445026562504
2600.0000000000000 2 14 16
1 2007.3608704426902 98.285397156629131
2700.0000000000000 0 16 16
1 1997.1858984036926 95.187204805870834
2700.0000000000000 1 15 16
1 2011.7907034688396 98.917752153269689
2800.0000000000000 0 8 8
1 2009.1751572079979 98.383837457905088
750.00000000000000 4 0 4
1 2019.6055919650873 102.56540900446427
1125.0000000000000 4 0 4
1 2022.7762180367633 100.98227327639680
1312.5000000000000 4 0 4
1 2028.5929346909254 98.673151230949529
1437.5000000000000 3 1 4
1 1991.9731787772664 104.05043564565159
1562.5000000000000 3 1 4
1 2004.3192723116372 100.40485166490453
1687.5000000000000 3 1 4
1 2017.6540424021002 98.321629479617059
1812.5000000000000 3 1 4
1 2030.2102924506992 96.999820438556313
1937.5000000000000 3 1 4
1 2040.5659815464235 97.675176355904185
2100.0000000000000 3 1 4
1 2051.5562088896204 99.829914403975422
2300.0000000000000 2 2 4
1 2034.1985149000102 102.08359867413287
2450.0000000000000 1 3 4
1 2018.3841463498147 100.96057483092552
2525.0000000000000 1 3 4
1 2019.8133434190536 101.89016949161676
2562.5000000000000 1 3 4
1 2020.3806172776008 102.24169928619325
2587.5000000000000 1 3 4
1 2020.9077574228388 102.33987377377134
2650.0000000000000 0 4 4
1 2005.6716389138676 98.002725457751779
2750.0000000000000 0 4 4
1 2008.0317691882622 98.111651592220909
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2500.0000000000000 K
next job: 4 MD duplicate(s) at 2550.0000000000000 K
next job: 4 MD duplicate(s) at 2550.0000000000000 K
next job: 4 MD duplicate(s) at 2575.0000000000000 K
next job: 4 MD duplicate(s) at 2575.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2700.0000000000000 K
next job: 4 MD duplicate(s) at 1812.5000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2500, 2500, 4
Adaptive temp step = 100
2500
2500, 2500, 4
Adaptive temp step = 100
2500
2550, 2550, 4
Adaptive temp step = 100
2550
2550, 2550, 4
Adaptive temp step = 100
2550
2575, 2575, 4
Adaptive temp step = 100
2575
2575, 2575, 4
Adaptive temp step = 100
2575
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2700, 2700, 4
Adaptive temp step = 100
2700
1812, 1812, 4
Adaptive temp step = 100
1812
Start running job (temp, id) 1812 1000 ...
Using closest available scale or default: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -5424.229375
Step reduced to 0.005
New scale = 1.0200000000000007
==============================
Iteration 2
Current scale = 1.0200000000000007
Pressure = 13058.071320
Step reduced to 0.0025
New scale = 1.0225000000000006
==============================
Iteration 3
Current scale = 1.0225000000000006
Pressure = 7452.132243
New scale = 1.0250000000000006
==============================
Iteration 4
Current scale = 1.0250000000000006
Pressure = -291.590086
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1812 1100 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 1251.020340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1812 1200 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -2915.541063
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1812 1300 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -8.737127
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 83 folders
Wrote phase_pred.csv
Label counts:
solid = 38
liquid = 45
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 6 | 2 | 8
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1812 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2500 | 2 | 6 | 8
2550 | 2 | 6 | 8
2575 | 1 | 3 | 4
2600 | 1 | 7 | 8
2700 | 0 | 8 | 8
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2029.58 K
Uncertainty = 97.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2029.9174641273917 97.212229871325519
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 6 2 8
1625 3 1 4
1750 3 1 4
1812 3 1 4
1875 3 1 4
2000 3 1 4
2200 3 1 4
2400 1 3 4
2500 2 6 8
2550 2 6 8
2575 1 3 4
2600 1 7 8
2700 0 8 8
2800 0 4 4
current fit
1 2029.9174641273917 97.212229871325519
possibilities:
current fit
1 2030.2499098118114 96.964090556348665
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ ---
1000/1 -6.284554 0.130235 1010.547720 10.423098 -389.615311 -0.00000491 down 2.500e-09
1250/1 -6.214830 0.160952 1248.892765 10.429181 10616.712975 -0.00001640 down 5.590e-07
1375/1 -6.120710 0.181360 1407.248165 10.636191 -5527.250403 -0.00001341 down 5.120e-07
1375/2 -6.047185 0.177017 1373.549815 10.634898 2535.420952 -0.00000530 down 8.450e-07
1375/3 -6.075460 0.179241 1390.807670 10.542745 6272.535352 -0.00000647 down 1.630e-09
1375/4 -6.122680 0.179086 1389.604350 10.597626 2894.635715 -0.00000562 down 1.590e-08
1500/1 -6.110083 0.194747 1511.123735 10.657583 -4150.913275 -0.00001924 down 3.930e-07
1500/2 -6.154033 0.193161 1498.815680 10.655847 -5506.954150 -0.00001948 down 8.690e-07
1500/3 -6.021949 0.193638 1502.518870 10.776057 -2495.162032 -0.00000668 down 1.770e-06
1500/4 -6.039247 0.196001 1520.854855 10.722441 -3316.425121 -0.00001150 down 4.130e-06
1500/5 -6.065730 0.198379 1539.309045 10.671818 -1012.304853 -0.00001551 down 1.040e-06
1500/6 -6.076046 0.196401 1523.956550 10.686763 3430.917894 -0.00000818 down 1.270e-06
1500/7 -6.027344 0.195289 1515.330425 10.751168 -5709.591791 -0.00000915 down 4.890e-06
1500/8 -6.029510 0.192050 1490.201360 10.763250 6899.869453 -0.00000327 down 1.220e-07
1625/1 -6.003401 0.210224 1631.214805 10.724098 2397.595847 -0.00000851 down 1.550e-06
1625/2 -6.017692 0.210585 1634.017230 10.865250 -5502.122566 -0.00000576 down 2.160e-06
1625/3 -6.078252 0.213857 1659.406215 10.731259 -4439.947690 -0.00001834 down 1.640e-06
1625/4 -6.047355 0.215034 1668.540010 10.627048 10284.982080 -0.00001717 down 3.280e-06
1750/1 -6.074400 0.226639 1758.592415 10.779647 -6104.170331 -0.00002017 down 5.060e-07
1750/2 -6.079988 0.232260 1802.208090 10.784767 -3017.263630 -0.00003075 down 2.270e-06
1750/3 -5.996076 0.225376 1748.791780 10.890027 -873.427545 -0.00001068 down 1.250e-06
1750/4 -5.975661 0.226634 1758.552410 10.824663 1345.005446 -0.00000774 down 3.660e-06
1812/1 -6.115008 0.235063 1823.954860 10.751620 -365.369726 -0.00002429 down 1.430e-07
1812/2 -5.941938 0.234682 1821.001280 10.893454 -2999.854312 -0.00000688 down 4.060e-06
1812/3 -6.110104 0.236634 1836.147810 10.652607 6305.225769 -0.00001388 down 1.540e-07
1812/4 -6.083795 0.235693 1828.843255 10.806847 -4110.106245 -0.00002429 down 2.830e-06
1875/1 -6.106521 0.246864 1915.520215 10.871027 -16143.922295 -0.00003946 down 3.490e-07
1875/2 -5.977840 0.247509 1920.530060 10.993533 -8991.932210 -0.00001718 down 6.920e-06
1875/3 -6.075130 0.240540 1866.456920 10.833183 -7400.590513 -0.00002929 down 4.830e-07
1875/4 -6.061016 0.244288 1895.535355 10.899483 -9931.636137 -0.00003079 down 1.670e-06
2000/1 -6.044821 0.259900 2016.678745 10.978714 -14487.372740 -0.00003073 down 9.100e-07
2000/2 -6.062935 0.259705 2015.159225 10.866275 -6960.740658 -0.00002643 down 2.580e-07
2000/3 -6.023049 0.262245 2034.868685 11.024609 -15612.525915 -0.00003142 down 1.620e-06
2000/4 -5.975407 0.265571 2060.678850 11.006062 -8601.887418 -0.00001963 down 6.880e-06
2200/1 -5.959315 0.290267 2252.308240 11.171563 -20666.284130 -0.00002506 down 8.090e-06
2200/2 -6.033238 0.282364 2190.983095 10.958506 -9698.083270 -0.00002269 down 3.060e-07
2200/3 -6.001006 0.291045 2258.346490 11.134788 -23945.554515 -0.00003044 down 1.870e-06
2200/4 -5.932224 0.290326 2252.763185 11.141477 -6828.984395 -0.00001982 down 2.340e-06
2400/1 -5.886153 0.311072 2413.743290 11.201168 -7932.934931 -0.00001473 down 1.100e-05
2400/2 -5.986852 0.311733 2418.870220 11.238744 -26856.590100 -0.00003710 down 2.630e-07
2400/3 -5.822023 0.309751 2403.488200 11.394471 -7263.266488 -0.00000987 down 1.480e-05
2400/4 -5.930958 0.317359 2462.528585 11.229593 -15720.656755 -0.00002771 down 4.580e-06
2500/1 -5.810328 0.326378 2532.509295 11.419839 -4308.327505 -0.00001326 down 9.310e-06
2500/2 -5.959592 0.329102 2553.646725 11.323312 -28400.385650 -0.00003573 down 2.620e-06
2500/3 -5.834512 0.325307 2524.198690 11.426721 -6368.864460 -0.00001820 down 1.860e-05
2500/4 -5.862614 0.327890 2544.240710 11.386277 -13461.994700 -0.00001939 down 6.030e-06
2500/5 -5.845882 0.324190 2515.528065 11.382784 -10084.678880 -0.00001800 down 1.250e-05
2500/6 -5.863247 0.328009 2545.164265 11.421413 -13686.369012 -0.00002027 down 2.490e-06
2500/7 -5.798623 0.322103 2499.337675 11.385419 -7362.371172 -0.00000578 down 1.980e-05
2500/8 -5.811604 0.322090 2499.231745 11.398028 -8007.722452 -0.00001355 down 1.620e-05
2550/1 -5.728451 0.331380 2571.321970 11.524873 1556.264930 -0.00000507 down 8.500e-06
2550/2 -5.819770 0.332903 2583.134125 11.394631 -5470.654539 -0.00001324 down 8.950e-06
2550/3 -5.784614 0.328712 2550.614210 11.490304 -9551.725358 -0.00000909 down 2.220e-05
2550/4 -5.761802 0.333356 2586.653530 11.459171 -4441.659875 -0.00001075 down 2.050e-05
2550/5 -5.781849 0.326569 2533.990935 11.435602 -4532.756125 -0.00001079 down 1.430e-05
2550/6 -5.890454 0.333051 2584.284330 11.369678 -16499.148135 -0.00002522 down 1.810e-06
2550/7 -5.777007 0.333137 2584.956670 11.536693 -10070.458610 -0.00001566 down 2.690e-05
2550/8 -5.929982 0.335850 2606.006845 11.331692 -24732.202880 -0.00002833 down 1.370e-07
2575/1 -5.748326 0.332036 2576.407115 11.534003 -9199.162560 -0.00000716 down 2.800e-06
2575/2 -5.753463 0.333762 2589.801625 11.494501 -1951.107647 -0.00000460 down 3.560e-06
2575/3 -5.841683 0.338948 2630.042115 11.400550 -11629.997585 -0.00001894 down 1.270e-05
2575/4 -5.792964 0.334953 2599.045815 11.442421 -8410.739626 -0.00001303 down 1.870e-05
2600/1 -5.861581 0.339207 2632.054190 11.454602 -22118.225950 -0.00002505 down 1.270e-05
2600/2 -5.786778 0.336387 2610.170405 11.394280 -4847.419785 -0.00001012 down 5.460e-06
2600/3 -5.783469 0.340732 2643.882515 11.481977 -6736.998322 -0.00001405 down 5.560e-06
2600/4 -5.747659 0.334768 2597.609055 11.473422 -4895.735148 0.00000181 up 1.440e-05
2600/5 -5.736821 0.341010 2646.045605 11.606936 -9885.485660 -0.00001545 down 1.460e-05
2600/6 -5.755916 0.339136 2631.499010 11.539596 -6537.019074 -0.00000948 down 4.600e-06
2600/7 -5.721886 0.332435 2579.502425 11.532133 -6401.580143 -0.00000373 down 2.210e-05
2600/8 -5.762848 0.333643 2588.876290 11.454105 -5761.838320 -0.00000932 down 1.590e-06
2700/1 -5.761469 0.344792 2675.389365 11.489167 -6968.830463 -0.00000962 down 2.910e-05
2700/2 -5.702489 0.352420 2734.575800 11.525333 521.393769 -0.00000096 down 1.640e-05
2700/3 -5.739143 0.341019 2646.115840 11.518771 -1793.607884 -0.00000516 down 1.950e-05
2700/4 -5.653104 0.342229 2655.500785 11.657710 617.840995 0.00000489 up 6.920e-06
2700/5 -5.677716 0.347194 2694.025380 11.595576 -1864.510560 0.00000042 up 4.630e-06
2700/6 -5.710748 0.347147 2693.662750 11.618024 -2567.493635 -0.00000850 down 2.240e-05
2700/7 -5.684093 0.347873 2699.292545 11.579956 -469.737319 0.00000597 up 2.480e-05
2700/8 -5.708933 0.351259 2725.566370 11.518817 -764.285625 0.00000059 up 4.990e-05
2800/1 -5.587119 0.354443 2750.277780 11.680007 6309.342054 0.00001039 up 3.880e-05
2800/2 -5.644795 0.359958 2793.066910 11.783739 -3328.492746 -0.00000670 down 3.410e-05
2800/3 -5.651117 0.361232 2802.951255 11.742952 -7851.709775 -0.00000664 down 3.060e-05
2800/4 -5.586773 0.360453 2796.911960 11.755399 6763.580575 0.00001231 up 2.900e-05
500/1 -6.350743 0.064456 500.140715 10.281663 -1398.456379 -0.00000001 down 3.860e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out
Collected 83 folders
Wrote phase_pred.csv
Label counts:
solid = 38
liquid = 45
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 6 | 2 | 8
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1812 | 3 | 1 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 1 | 3 | 4
2500 | 2 | 6 | 8
2550 | 2 | 6 | 8
2575 | 1 | 3 | 4
2600 | 1 | 7 | 8
2700 | 0 | 8 | 8
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2030.32 K
Uncertainty = 97.60 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/cost_table.out
Collected 225 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 83
Total log files (incl. subruns) = 225
Total wall time = 123:36:49
Total seconds = 445009
Total GPU hours = 123.61
====================================
Ca1 B6 1.0 4.1384418299999997 -0.0000000000000000 -0.0000000000000000 0.0000000000000000 4.1384418299999997 0.0000000000000000 0.0000000000000000 -0.0000000000000000 4.1384418299999997 Ca B 1 6 direct 0.0000000000000000 0.0000000000000000 -0.0000000000000000 Ca 0.2016845100000000 0.5000000000000000 0.5000000000000000 B 0.5000000000000000 0.5000000000000000 0.7983154900000000 B 0.5000000000000000 0.5000000000000000 0.2016845100000000 B 0.5000000000000000 0.2016845100000000 0.5000000000000000 B 0.5000000000000000 0.7983154900000000 0.5000000000000000 B 0.7983154900000000 0.5000000000000000 0.5000000000000000 B
No output files have been received yet.