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:
5.5212605899999998 7.8082423799999994 6.3754030400000001
2.7606318100000000 -7.8082423799999994 7.9692537700000008
10.122313269999999 -2.6027474599999998 -4.7815522500000007
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.493 11.493 11.493 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
3.8418975048365854E-002 1.3721062436105307E-002 7.4093737836781637E-002
6.2094450912311215E-002 -6.0153992870364978E-002 -1.7464053299685187E-002
4.7531160317187765E-002 6.1790508412344090E-002 -4.2778044285468983E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps
['Nb', 'C']
elements: ['Nb', 'C']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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 = -13453.547310
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 23514.729000
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 4943.584869
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 33316.244200
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -44472.771000
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -5392.097903
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 33316.244200
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 13627.787600
New scale = 1.0025
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 35645.942200
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -34244.404900
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = 558.579240
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 116668.897500
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = 47542.779020
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = 1730.409870
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/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 = 6625.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6630.0622199958916
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: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 42941.626200
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -334.223103
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9748.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9731.0846556975375
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = 35992.778100
New scale = 1.0475
==============================
Iteration 2
Current scale = 1.0475
Pressure = 466.675098
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14294.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14258.094857853537
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = -18853.058770
Step reduced to 0.005
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = 2232.889970
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
2800 | 1 | 0 | 1
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14410.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14383.537987788997
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = -492.750870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = -720.258519
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = 696.021810
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = -8470.645290
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 29515.517200
Step reduced to 0.0025
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = 14850.025400
New scale = 1.0425000000000002
==============================
Iteration 4
Current scale = 1.0425000000000002
Pressure = 9550.763390
New scale = 1.0450000000000002
==============================
Iteration 5
Current scale = 1.0450000000000002
Pressure = -1878.891960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -2187.740292
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps
['Nb', 'C']
elements: ['Nb', 'C']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out
Collected 11 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 4
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 | 3 | 1 | 4
3200 | 0 | 2 | 2
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2831.32 K
Uncertainty = 14079.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2831.3171269599998 14023.559166992651
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 3 1 4
3200 0 2 2
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 22054.271384
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -21224.588910
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = -3357.699250
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 6526.911550
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = -41090.925400
Step reduced to 0.005
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = -30766.185130
New scale = 1.0450000000000004
==============================
Iteration 4
Current scale = 1.0450000000000004
Pressure = -4429.832856
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 1321.657080
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 6
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 | 1 | 0 | 1
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2872.42 K
Uncertainty = 185.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2872.3813372912819 184.68334381673475
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 3 1 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 1632.467200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 5400.129760
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = -33441.581860
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -14094.869610
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = 4819.694350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 3770.984767
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
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 | 3 | 1 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2781.19 K
Uncertainty = 13690.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2781.1937843920000 13672.764009130726
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 3 1 4
3200 0 4 4
3600 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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 610.394256
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 820.173910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -1944.707793
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps
['Nb', 'C']
elements: ['Nb', 'C']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 2 | 1 | 3
2400 | 3 | 1 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2648.00 K
Uncertainty = 13857.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2648.0035735999995 13857.079564500060
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 2 1 3
2400 3 1 4
2800 3 1 4
3200 0 4 4
3600 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 3000.0000000000000 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: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -27544.821550
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -6528.401720
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = 17487.963930
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = 12134.104040
New scale = 1.0225000000000002
==============================
Iteration 5
Current scale = 1.0225000000000002
Pressure = -4580.269823
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -12465.338436
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 8939.733521
Step reduced to 0.0025
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -4593.057040
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 17175.496310
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -27118.518012
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -2963.349180
Converged!
Now running full trajectory...
Completed!
==============================
3000, 3000, 1
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1000 ...
Using closest available scale or default: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -22449.612560
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -40.136590
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 9
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 | 2 | 1 | 3
2200 | 1 | 0 | 1
2400 | 3 | 1 | 4
2600 | 1 | 0 | 1
2800 | 3 | 1 | 4
3000 | 0 | 1 | 1
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2662.91 K
Uncertainty = 13756.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2662.9132508039997 13755.932925900748
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 2 1 3
2200 1 0 1
2400 3 1 4
2600 1 0 1
2800 3 1 4
3000 0 1 1
3200 0 4 4
3600 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 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 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 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: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -13133.887296
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 5028.729970
Step reduced to 0.0025
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -5167.559480
Step reduced to 0.00125
New scale = 1.0237500000000002
==============================
Iteration 4
Current scale = 1.0237500000000002
Pressure = 4871.186597
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 980.008991
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -3946.076200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -1194.590630
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps
['Nb', 'C']
elements: ['Nb', 'C']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 9
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 | 2 | 0 | 2
2400 | 3 | 1 | 4
2600 | 1 | 0 | 1
2800 | 3 | 1 | 4
3000 | 0 | 1 | 1
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2694.57 K
Uncertainty = 11137.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2694.5731248090356 11129.731912221790
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 2 0 2
2400 3 1 4
2600 1 0 1
2800 3 1 4
3000 0 1 1
3200 0 4 4
3600 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 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 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: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = 12029.546240
New scale = 1.0337500000000002
==============================
Iteration 2
Current scale = 1.0337500000000002
Pressure = -33944.841800
Step reduced to 0.005
New scale = 1.0287500000000003
==============================
Iteration 3
Current scale = 1.0287500000000003
Pressure = -15920.605350
New scale = 1.0237500000000004
==============================
Iteration 4
Current scale = 1.0237500000000004
Pressure = 9009.962100
Step reduced to 0.0025
New scale = 1.0262500000000003
==============================
Iteration 5
Current scale = 1.0262500000000003
Pressure = -9851.787292
Step reduced to 0.00125
New scale = 1.0250000000000004
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 596.828280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -2149.084704
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 8281.985020
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -39601.097030
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -17577.151080
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = -1617.274480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = 3483.448310
Converged!
Now running full trajectory...
Completed!
==============================
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
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -11422.604720
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = 13951.225806
Step reduced to 0.0025
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = 1571.663820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 11455.023410
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -27368.409570
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = -10981.437010
New scale = 1.0350000000000008
==============================
Iteration 4
Current scale = 1.0350000000000008
Pressure = -148.534110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 3429.048010
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps
['Nb', 'C']
elements: ['Nb', 'C']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out
Collected 33 folders
Wrote phase_pred.csv
Label counts:
solid = 24
liquid = 9
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 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 4 | 0 | 4
2400 | 3 | 1 | 4
2600 | 3 | 0 | 3
2800 | 3 | 1 | 4
3000 | 0 | 1 | 1
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2770.06 K
Uncertainty = 8330.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2770.0632018110364 8394.0544726679218
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 4 0 4
2400 3 1 4
2600 3 0 3
2800 3 1 4
3000 0 1 1
3200 0 4 4
3600 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 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
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
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 4559.811550
Converged!
Now running full trajectory...
Completed!
==============================
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1100 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 6486.572180
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -39463.900430
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = -25177.021690
New scale = 1.0400000000000007
==============================
Iteration 4
Current scale = 1.0400000000000007
Pressure = 62.193830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1200 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 432.191913
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1300 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 9521.253000
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = -29075.170960
Step reduced to 0.005
New scale = 1.0450000000000008
==============================
Iteration 3
Current scale = 1.0450000000000008
Pressure = -10195.355679
New scale = 1.040000000000001
==============================
Iteration 4
Current scale = 1.040000000000001
Pressure = 13320.865710
Step reduced to 0.0025
New scale = 1.0425000000000009
==============================
Iteration 5
Current scale = 1.0425000000000009
Pressure = 7032.928200
New scale = 1.0450000000000008
Now running full trajectory...
Completed!
==============================
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out
Collected 37 folders
Wrote phase_pred.csv
Label counts:
solid = 26
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 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 4 | 0 | 4
2400 | 3 | 1 | 4
2600 | 4 | 0 | 4
2800 | 3 | 1 | 4
3000 | 1 | 3 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2799.86 K
Uncertainty = 704.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2799.8623122987301 705.66352784813728
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 4 0 4
2400 3 1 4
2600 4 0 4
2800 3 1 4
3000 1 3 4
3200 0 4 4
3600 0 1 1
current fit
1 2799.8623122987301 705.66352784813728
possibilities:
current fit
1 2799.8623122987301 701.39511963429220
possibilities:
500.00000000000000 2 0 2
1 2804.7403948510241 704.89152688712511
1000.0000000000000 2 0 2
1 2802.5771603924795 675.37509859434772
1000.0000000000000 2 0 2
1 2802.5771603924795 669.16010632852556
1500.0000000000000 2 0 2
1 2803.3991018911011 609.90989518790798
1500.0000000000000 2 0 2
1 2803.3991018911011 599.84009879331416
1750.0000000000000 2 0 2
1 2804.0071858389501 574.84329583270335
1750.0000000000000 2 0 2
1 2804.0071858389501 571.38478330111616
1875.0000000000000 8 0 8
1 2967.1021482698311 378.03093841814064
1875.0000000000000 7 1 8
1 2776.9467705153133 9911.2720320762910
2000.0000000000000 6 2 8
1 2766.2228264604983 8973.9908855075664
2000.0000000000000 7 1 8
1 2967.3081491952016 371.37486090683774
2200.0000000000000 8 0 8
1 2981.0743424454336 383.17193160501006
2200.0000000000000 6 2 8
1 2727.7586308590417 9712.2747745741017
2400.0000000000000 6 2 8
1 2791.0190020747759 764.54068686149651
2400.0000000000000 7 1 8
1 3039.8770208673941 467.44557762883221
2600.0000000000000 8 0 8
1 2872.8004060560997 1094.9772188177285
2600.0000000000000 6 2 8
1 2769.3207017118721 517.91873254752375
2800.0000000000000 6 2 8
1 2857.7616689113052 1800.6500809079439
2800.0000000000000 5 3 8
1 2992.5410503938342 455.16730849202281
3000.0000000000000 2 6 8
1 2861.7263212090224 237.81795916791657
3000.0000000000000 3 5 8
1 2837.3131526824322 572.70365701021808
3200.0000000000000 0 8 8
1 2782.5036543152214 155.91756317477345
3200.0000000000000 1 7 8
1 2892.4483257363709 247.66048378395783
3600.0000000000000 0 2 2
1 2917.9566983257032 313.92637214032163
750.00000000000000 4 0 4
1 2801.7877117570579 672.21117956552541
1250.0000000000000 4 0 4
1 2802.1052252008103 523.25708035822458
1625.0000000000000 4 0 4
1 2986.3792334230179 428.09349405016684
1812.5000000000000 4 0 4
1 2969.8813345044509 387.88039876246194
1937.5000000000000 3 1 4
1 2783.4108714930053 9501.6604405727558
2100.0000000000000 3 1 4
1 2785.4549242612266 7925.3252570236700
2300.0000000000000 3 1 4
1 2780.8957085286720 976.14622329582699
2500.0000000000000 3 1 4
1 2803.9129048321042 708.80848047087852
2700.0000000000000 3 1 4
1 2842.0549324308290 1000.9605270834359
2900.0000000000000 2 2 4
1 3025.3981580483423 489.57415881673109
3100.0000000000000 0 4 4
1 2772.7977771897827 156.14616128113198
3400.0000000000000 0 4 4
1 2799.0309827256247 158.59909536184082
=== 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 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 2 MD duplicate(s) at 3600.0000000000000 K
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
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
3000, 3000, 4
Adaptive temp step = 100
3000
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 2
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = 3198.033961
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out
Collected 38 folders
Wrote phase_pred.csv
Label counts:
solid = 26
liquid = 12
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 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 4 | 0 | 4
2400 | 3 | 1 | 4
2600 | 4 | 0 | 4
2800 | 3 | 1 | 4
3000 | 1 | 3 | 4
3200 | 0 | 4 | 4
3600 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2918.51 K
Uncertainty = 314.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2915.5354504568058 310.01776252272793
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 4 0 4
2400 3 1 4
2600 4 0 4
2800 3 1 4
3000 1 3 4
3200 0 4 4
3600 0 2 2
current fit
1 2915.5354504568058 310.01776252272793
possibilities:
current fit
1 2917.1771218455488 311.61080786640275
possibilities:
500.00000000000000 2 0 2
1 2916.9031344668033 314.17808942007753
1000.0000000000000 2 0 2
1 2916.7788789574647 311.46329751290227
1000.0000000000000 2 0 2
1 2915.1509685532415 308.37880876921514
1500.0000000000000 2 0 2
1 2910.8361568951063 298.11784706679998
1500.0000000000000 2 0 2
1 2912.3720445019276 300.43346763138106
1750.0000000000000 2 0 2
1 2909.8354195390093 295.72706464375267
1750.0000000000000 2 0 2
1 2909.5891006785218 294.78337295259217
1875.0000000000000 8 0 8
1 2892.1209094784399 249.15811309374448
1875.0000000000000 7 1 8
1 2765.6065824413695 7584.1933676206991
2000.0000000000000 6 2 8
1 2763.0299363769350 865.56013896128820
2000.0000000000000 7 1 8
1 2891.1621059580789 243.34149102265727
2200.0000000000000 8 0 8
1 2901.0280513136645 241.50409703736921
2200.0000000000000 6 2 8
1 2726.3672845740361 1199.9044822661349
2400.0000000000000 6 2 8
1 2919.5165425863934 324.94156187925302
2400.0000000000000 7 1 8
1 2932.3732808723462 262.91439156619663
2600.0000000000000 8 0 8
1 3014.3014360840111 361.68297349105245
2600.0000000000000 6 2 8
1 2869.4894302865678 275.15428866901857
2800.0000000000000 6 2 8
1 3026.3064447417223 421.44921707576862
2800.0000000000000 5 3 8
1 2893.5035273605454 261.98317974481449
3000.0000000000000 2 6 8
1 2827.5939336840183 187.00412832862193
3000.0000000000000 3 5 8
1 2943.2906760862179 296.88201346965525
3200.0000000000000 0 8 8
1 2770.7849786406978 143.56151497785774
3200.0000000000000 1 7 8
1 2855.2405511857241 197.22139832517254
3600.0000000000000 0 4 4
1 2832.0488161993098 184.58358122894475
750.00000000000000 4 0 4
1 2916.8960513488114 310.86273560407375
1250.0000000000000 4 0 4
1 2908.7367070908640 294.74659410749808
1625.0000000000000 4 0 4
1 2895.6093407007174 263.23098709190225
1812.5000000000000 4 0 4
1 2892.2842331067773 253.23064463634523
1937.5000000000000 3 1 4
1 2762.0882567131089 1396.6364976505058
2100.0000000000000 3 1 4
1 2764.0602352204796 558.56267780663791
2300.0000000000000 3 1 4
1 2928.1098942780422 360.69308124943092
2500.0000000000000 3 1 4
1 2926.7348321652817 314.79003866943867
2700.0000000000000 3 1 4
1 2979.6100836625815 356.64901571994034
2900.0000000000000 2 2 4
1 2918.0758038263953 275.64986732012437
3100.0000000000000 0 4 4
1 2760.7216280790526 142.04579735584772
3400.0000000000000 0 4 4
1 2785.5979778655465 146.28893250501000
=== 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 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
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
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
3000, 3000, 4
Adaptive temp step = 100
3000
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = 4797.583980
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = 7919.694675
New scale = 1.0575
==============================
Iteration 2
Current scale = 1.0575
Pressure = -24237.243270
Step reduced to 0.005
New scale = 1.0525000000000002
==============================
Iteration 3
Current scale = 1.0525000000000002
Pressure = -3998.694274
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/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
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 4 | 0 | 4
2400 | 3 | 1 | 4
2600 | 4 | 0 | 4
2800 | 3 | 1 | 4
3000 | 1 | 3 | 4
3200 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2830.23 K
Uncertainty = 183.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2831.6681653745868 185.25463786282856
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 4 0 4
2400 3 1 4
2600 4 0 4
2800 3 1 4
3000 1 3 4
3200 0 4 4
3600 0 4 4
current fit
1 2831.6681653745868 185.25463786282856
possibilities:
current fit
1 2831.4454989746505 185.30979148253510
possibilities:
500.00000000000000 2 0 2
1 2832.7836212600846 186.21361806950250
1000.0000000000000 2 0 2
1 2830.8275818920051 183.94731710407032
1000.0000000000000 2 0 2
1 2832.1081661816211 184.91599903264810
1500.0000000000000 2 0 2
1 2830.5938542693348 183.69912799639184
1500.0000000000000 2 0 2
1 2831.2212778069097 182.86437328354972
1750.0000000000000 2 0 2
1 2830.7724188320899 182.47632156681195
1750.0000000000000 2 0 2
1 2830.1587320054728 181.72776229029267
1875.0000000000000 8 0 8
1 2829.8158814625090 172.54863678528486
1875.0000000000000 7 1 8
1 2873.6195818245069 326.73797493990736
2000.0000000000000 6 2 8
1 2841.1369151486151 262.53424667361838
2000.0000000000000 7 1 8
1 2830.7801663472642 169.02044474563658
2200.0000000000000 8 0 8
1 2840.8516734950576 166.71483189854769
2200.0000000000000 6 2 8
1 2805.4857920564777 269.51219714858871
2400.0000000000000 6 2 8
1 2826.9315464601914 186.84126504139826
2400.0000000000000 7 1 8
1 2862.3473712587297 168.19045629003992
2600.0000000000000 8 0 8
1 2903.9636106352800 185.14942696089778
2600.0000000000000 6 2 8
1 2798.3655348751454 172.63686950170774
2800.0000000000000 6 2 8
1 2897.8816423190588 198.60716561440435
2800.0000000000000 5 3 8
1 2828.0683815997409 168.86328126238999
3000.0000000000000 2 6 8
1 2791.1898763720737 147.08826286470634
3000.0000000000000 3 5 8
1 2864.2877366481694 182.43819173456887
3200.0000000000000 0 8 8
1 2753.8433601306765 128.91572237563693
3200.0000000000000 1 7 8
1 2815.5642096762390 154.90247321507022
3600.0000000000000 0 8 8
1 2777.1938591154008 135.78083234828793
750.00000000000000 4 0 4
1 2831.0918794231284 185.14787244271901
1250.0000000000000 4 0 4
1 2830.4082853750738 183.50965702163961
1625.0000000000000 4 0 4
1 2829.5459040686733 178.19138818190618
1812.5000000000000 4 0 4
1 2830.0382585207431 174.53479334948372
1937.5000000000000 3 1 4
1 2855.1769571926516 289.39820077009875
2100.0000000000000 3 1 4
1 2826.5185418731426 231.02180274891074
2300.0000000000000 3 1 4
1 2820.7039112035723 196.10683801422127
2500.0000000000000 3 1 4
1 2837.7695649260809 181.37904171768341
2700.0000000000000 3 1 4
1 2872.8912106856756 186.51178294861924
2900.0000000000000 2 2 4
1 2845.5507731796001 173.05221186260493
3100.0000000000000 0 4 4
1 2744.4643783088063 127.12215955607790
3400.0000000000000 0 4 4
1 2767.4156916721695 132.29283767666189
=== 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 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
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
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
3000, 3000, 4
Adaptive temp step = 100
3000
3200, 3200, 4
Adaptive temp step = 100
3200
3100, 3100, 4
Adaptive temp step = 100
3100
Start running job (temp, id) 3100 1000 ...
Using closest available scale or default: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -12551.056983
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 194.065430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1100 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
/projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps
['Nb', 'C']
elements: ['Nb', 'C']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/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
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 4 | 0 | 4
2400 | 3 | 1 | 4
2600 | 4 | 0 | 4
2800 | 3 | 1 | 4
3000 | 1 | 3 | 4
3100 | 0 | 1 | 1
3200 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2801.99 K
Uncertainty = 162.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2802.0721963032938 162.34780791353404
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 4 0 4
2400 3 1 4
2600 4 0 4
2800 3 1 4
3000 1 3 4
3100 0 1 1
3200 0 4 4
3600 0 4 4
=== 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 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3100.0000000000000 K
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
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
3000, 3000, 4
Adaptive temp step = 100
3000
3100, 3100, 4
Adaptive temp step = 100
3100
Start running job (temp, id) 3100 1100 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 8650.348500
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -25037.956860
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = -8354.127200
New scale = 1.0400000000000007
==============================
Iteration 4
Current scale = 1.0400000000000007
Pressure = 15557.661760
Step reduced to 0.0025
New scale = 1.0425000000000006
==============================
Iteration 5
Current scale = 1.0425000000000006
Pressure = -2350.689408
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1200 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 7208.969050
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = -30049.476549
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 3
Current scale = 1.0475000000000008
Pressure = -25818.412000
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = 1990.837480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3100 1300 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = -144.436522
Converged!
Now running full trajectory...
Completed!
==============================
3000, 3000, 4
Adaptive temp step = 100
3000
3100, 3100, 4
Adaptive temp step = 100
3100
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out
Collected 44 folders
Wrote phase_pred.csv
Label counts:
solid = 26
liquid = 18
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 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 4 | 0 | 4
2400 | 3 | 1 | 4
2600 | 4 | 0 | 4
2800 | 3 | 1 | 4
3000 | 1 | 3 | 4
3100 | 0 | 4 | 4
3200 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2743.89 K
Uncertainty = 126.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2744.6910530644532 128.11894328142822
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 4 0 4
2400 3 1 4
2600 4 0 4
2800 3 1 4
3000 1 3 4
3100 0 4 4
3200 0 4 4
3600 0 4 4
current fit
1 2744.6910530644532 128.11894328142822
possibilities:
current fit
1 2743.7214987942748 127.09312524381765
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 -9.999062 0.129111 1002.647720 11.703197 1715.672674 0.00000049 up 5.520e-09
1500/1 -9.911876 0.192499 1494.896870 11.902354 -2432.801079 0.00000034 up 3.740e-10
1750/1 -9.865429 0.226259 1757.068125 11.896181 20333.768475 -0.00001294 down 6.660e-08
1875/1 -9.783603 0.245958 1910.049830 12.175777 -6174.585064 -0.00002316 down 6.500e-07
1875/2 -9.800928 0.243963 1894.559310 12.050722 17993.481195 -0.00001760 down 2.580e-08
1875/3 -9.837410 0.242464 1882.914000 12.004413 9418.371825 -0.00002626 down 1.490e-07
1875/4 -9.785694 0.247127 1919.125310 12.224251 -8121.134788 -0.00002572 down 1.540e-06
2000/1 -9.775620 0.261390 2029.888725 12.136674 14541.387360 -0.00001701 down 5.270e-07
2000/2 -9.682465 0.260731 2024.769145 12.419848 -3544.148299 -0.00001868 down 3.110e-06
2000/3 -9.815242 0.257189 1997.265005 11.914803 41838.950600 -0.00002447 down 9.560e-08
2000/4 -9.718092 0.264031 2050.402550 12.316213 8138.308452 -0.00001320 down 2.170e-06
2200/1 -9.718776 0.281924 2189.354885 12.240168 18347.361330 -0.00001554 down 1.590e-07
2200/2 -9.742762 0.289110 2245.155630 12.315427 -11128.899830 -0.00002905 down 2.690e-07
2200/3 -9.759140 0.291145 2260.962375 12.234322 549.720475 -0.00003518 down 1.570e-08
2200/4 -9.756041 0.288239 2238.392210 12.168838 9522.572367 -0.00003202 down 3.530e-07
2400/1 -9.699190 0.313791 2436.824220 12.496393 -23828.270150 -0.00003738 down 3.970e-07
2400/2 -9.674248 0.308805 2398.106800 12.480572 -13006.014776 -0.00002894 down 5.870e-07
2400/3 -9.665528 0.313048 2431.054750 12.505870 -9152.544802 -0.00002571 down 7.450e-07
2400/4 -9.658627 0.311554 2419.451750 12.518509 -6897.965520 -0.00002379 down 3.980e-06
2600/1 -9.556327 0.333627 2590.863755 12.740031 -9474.645457 -0.00001811 down 4.650e-08
2600/2 -9.634472 0.337513 2621.045910 12.685128 -31224.789950 -0.00003748 down 2.840e-07
2600/3 -9.592167 0.341211 2649.758210 12.769306 -28476.658300 -0.00002593 down 3.660e-07
2600/4 -9.559941 0.336672 2614.513865 12.804987 -18735.614600 -0.00002101 down 2.870e-06
2800/1 -9.557906 0.368775 2863.818280 12.878563 -22510.207310 -0.00002484 down 9.160e-07
2800/2 -9.459725 0.363621 2823.787685 12.996484 -3220.806283 -0.00000610 down 1.090e-05
2800/3 -9.588969 0.363974 2826.530305 12.755532 -19464.237005 -0.00002431 down 7.450e-07
2800/4 -9.598893 0.367766 2855.976160 12.731439 -27604.417650 -0.00003148 down 6.250e-07
3000/1 -9.432721 0.388391 3016.150340 13.083014 -4220.238181 -0.00001073 down 5.170e-06
3000/2 -9.372388 0.382075 2967.103475 13.167932 -1846.740749 0.00000069 up 5.670e-06
3000/3 -9.445265 0.386277 2999.733725 13.145726 -21918.377885 -0.00001497 down 1.230e-06
3000/4 -9.423042 0.388692 3018.482520 13.129413 -14514.080140 -0.00001357 down 9.100e-06
3100/1 -9.413163 0.406417 3156.130525 13.188270 -11846.092615 -0.00001000 down 1.020e-05
3100/2 -9.360657 0.402192 3123.320050 13.260644 -141.482988 -0.00000376 down 4.970e-06
3100/3 -9.277671 0.397881 3089.848255 13.441962 -2118.995142 -0.00000084 down 1.950e-05
3100/4 -9.388180 0.401960 3121.521645 13.290243 -22129.341214 -0.00000891 down 9.240e-06
3200/1 -9.280823 0.413517 3211.266950 13.621962 -16556.181899 -0.00000517 down 2.140e-05
3200/2 -9.255003 0.415211 3224.427600 13.526780 -864.839948 0.00000348 up 1.650e-05
3200/3 -9.360884 0.415206 3224.387375 13.168605 1349.143950 -0.00000692 down 8.970e-06
3200/4 -9.390878 0.417272 3240.428330 13.271219 -13495.934995 -0.00001576 down 8.750e-06
3600/1 -9.051025 0.457616 3553.735880 13.848565 21472.970906 0.00002958 up 4.530e-05
3600/2 -9.060641 0.459067 3564.999930 13.941934 14574.809632 0.00003212 up 5.870e-05
3600/3 -8.994287 0.457585 3553.489110 14.075654 15943.230847 0.00003072 up 5.910e-05
3600/4 -8.970975 0.464823 3609.696805 14.130266 8906.696494 0.00003074 up 4.830e-05
500/1 -10.062948 0.062978 489.073907 11.558337 2466.996466 0.00000021 up 1.640e-10
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out
Collected 44 folders
Wrote phase_pred.csv
Label counts:
solid = 26
liquid = 18
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 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 4 | 0 | 4
2400 | 3 | 1 | 4
2600 | 4 | 0 | 4
2800 | 3 | 1 | 4
3000 | 1 | 3 | 4
3100 | 0 | 4 | 4
3200 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2744.78 K
Uncertainty = 127.84 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/cost_table.out
Collected 154 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 44
Total log files (incl. subruns) = 154
Total wall time = 135:58:45
Total seconds = 489525
Total GPU hours = 135.98
====================================
Nb1 C1 1.0 2.7606307999999999 -0.0000000000000000 1.5938507600000000 0.9202099300000000 2.6027474599999998 1.5938507600000000 -0.0000000000000000 -0.0000000000000000 3.1877015100000001 Nb C 1 1 direct -0.0000000000000000 0.0000000000000000 -0.0000000000000000 Nb 0.5000000000000000 0.5000000000000000 0.5000000000000000 C
No output files have been received yet.