=======================================================================================================
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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
9.1939069999999994 -1.9267099999999999 9.8114430000000006
6.2563809999999993 11.560260000000000 -3.2704810000000002
-7.5839229999999986 7.7068399999999997 9.8114430000000006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.583 13.545 14.601 87.230 86.621 89.016
In UNIT-cell, number of atoms: 1 1 1 1 total: 4
Inverse Matrix is:
5.1760034082570815E-002 3.5290932329025561E-002 -3.9996389972895632E-002
-1.3658407063691064E-002 6.1462831786609794E-002 3.4146017659227666E-002
5.0737416591456475E-002 -2.1000019787586331E-002 4.4184383829243612E-002
In SUPER-cell, number of atoms: 38 38 38 38 total: 152
POSCAR_STRCT atoms = 152
Accepted radius = 14 with 152 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps
['Cu', 'C', 'S', 'N']
elements: ['Cu', 'C', 'S', 'N']
counts: [38, 38, 38, 38]
solid atom IDs: 1:152
liquid atom IDs: 153:304
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 = 14320.217430
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 6101.501020
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -103.587910
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 11762.406020
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 6367.199330
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 3230.091009
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 1152.535370
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 6971.839592
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 4573.570350
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 507.78 K
Uncertainty = 8270.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8294.1346439344125
500 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 8617.205960
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 2484.589070
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 759.09 K
Uncertainty = 8220.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8268.7908112767709
500 1 0 1
750 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1875.356030
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 758.85 K
Uncertainty = 3298.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 758.84672341199996 3301.6797483973569
500 1 0 1
750 1 0 1
875 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 5548.312840
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -1346.757856
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -244.003150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -1720.954430
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3229.194650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1323.109850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 4195.568160
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 596.34 K
Uncertainty = 179.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 595.50635669373514 179.68483017103134
500 1 0 1
750 1 3 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 1 MD duplicate(s) at 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -5067.394583
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -745.404990
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
625, 625, 1
Adaptive temp step = 100
625
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 1 | 0 | 1
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 661.07 K
Uncertainty = 136.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 660.15253980504701 138.18433393125076
500 1 0 1
625 1 0 1
750 1 3 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -666.343930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -2760.298236
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -603.837047
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 3 | 1 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 656.70 K
Uncertainty = 88.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 657.12742559121068 87.797841591398480
500 1 0 1
625 3 1 4
750 1 3 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -303.033509
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -704.315322
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -2209.122139
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 648.5975500321583
STD_LMP = 58.18292309785694
SOLID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_solid_PBE = 0
SEM_lammps_solid_PBE = N/A
SEM_PBE_solid = N/A
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_liquid_PBE = 0
SEM_lammps_liquid_PBE = N/A
SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 648.5975500321583
STD_LMP = 58.18292309785694
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_solid_R2SCAN = 0
SEM_lammps_solid_R2SCAN = N/A
SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_liquid_R2SCAN = 0
SEM_lammps_liquid_R2SCAN = N/A
SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 3 | 1 | 4
625 | 3 | 1 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 640.43 K
Uncertainty = 236.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 641.39521593511779 234.98621144648925
500 3 1 4
625 3 1 4
750 1 3 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 1 MD duplicate(s) at 300.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
300, 300, 1
Adaptive temp step = 100
300
Start running job (temp, id) 300 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -7007.202545
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -3463.571878
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 1 | 0 | 1
500 | 3 | 1 | 4
625 | 3 | 1 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 635.59 K
Uncertainty = 108.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 635.56467603141380 108.55811649651945
300 1 0 1
500 3 1 4
625 3 1 4
750 1 3 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
300, 300, 4
Adaptive temp step = 100
300
Start running job (temp, id) 300 1100 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -3035.068189
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1200 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -3501.458197
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1300 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -4006.708232
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 3 | 1 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 640.27 K
Uncertainty = 79.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 639.92530430978491 80.005795960461526
300 4 0 4
500 3 1 4
625 3 1 4
750 1 3 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 639.92530430978491 80.005795960461526
possibilities:
current fit
1 639.90666079047435 80.115014665640032
possibilities:
300.00000000000000 8 0 8
1 641.84466377088847 73.169004987592345
500.00000000000000 6 2 8
1 637.51972738975894 81.726241180633266
500.00000000000000 7 1 8
1 660.55164864434721 62.431475287989763
625.00000000000000 6 2 8
1 668.63376828283197 78.094024959563370
625.00000000000000 4 4 8
1 604.69576408761475 65.471606064485599
750.00000000000000 2 6 8
1 630.50275104351874 66.866855190780186
750.00000000000000 3 5 8
1 665.35970847370754 90.167534590798624
875.00000000000000 0 8 8
1 620.24327784648892 58.107220778774106
875.00000000000000 1 7 8
1 642.08730539636645 76.072313177884539
1000.0000000000000 0 2 2
1 633.62171629745569 70.647257262607553
1000.0000000000000 0 2 2
1 634.09273075482997 70.427629259153491
1500.0000000000000 0 2 2
1 636.62675995465872 72.581542165559497
1500.0000000000000 0 2 2
1 636.60278752401507 73.060286969308748
2000.0000000000000 0 2 2
1 636.92249571293917 73.886722995260740
400.00000000000000 3 1 4
1 634.66884333661301 134.86750925796471
562.50000000000000 3 1 4
1 650.79374939340960 73.619276103866866
687.50000000000000 2 2 4
1 651.89378462310935 76.846324310534129
812.50000000000000 0 4 4
1 615.75786384840694 57.173321651778913
937.50000000000000 0 4 4
1 623.37222277898570 59.001552755235828
1250.0000000000000 0 4 4
1 630.12112574400032 62.807379176515454
1750.0000000000000 0 4 4
1 632.68764037456492 64.986573122946169
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 2 MD duplicate(s) at 1000.0000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 2
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 3369.121090
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 3 | 1 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 633.81 K
Uncertainty = 70.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 633.79356732901249 70.708236546262441
300 4 0 4
500 3 1 4
625 3 1 4
750 1 3 4
875 0 4 4
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 633.79356732901249 70.708236546262441
possibilities:
current fit
1 633.58756884264540 70.664347064604982
possibilities:
300.00000000000000 8 0 8
1 636.69559050827490 66.167139626219893
500.00000000000000 6 2 8
1 628.23866986667531 68.614660534876677
500.00000000000000 7 1 8
1 655.48918731457422 56.811782609609061
625.00000000000000 6 2 8
1 660.88765140815838 65.097372556339565
625.00000000000000 4 4 8
1 601.70880806943308 60.249234350938160
750.00000000000000 2 6 8
1 627.83473728167564 62.572592889813855
750.00000000000000 3 5 8
1 656.30116141677718 76.285126778443512
875.00000000000000 0 8 8
1 619.68525271003932 56.418404189296808
875.00000000000000 1 7 8
1 637.56712305056840 70.955951096119009
1000.0000000000000 0 4 4
1 627.81116674304167 62.221845771746679
1000.0000000000000 0 4 4
1 627.67609662462803 62.059664664093560
1500.0000000000000 0 2 2
1 632.32256744985170 66.928903173539823
1500.0000000000000 0 2 2
1 632.16891035825961 67.047977307787519
2000.0000000000000 0 2 2
1 632.37217464987259 67.840783127321487
400.00000000000000 3 1 4
1 612.75650830392817 96.015485460582909
562.50000000000000 3 1 4
1 643.17743515173447 62.767314657188003
687.50000000000000 2 2 4
1 646.33766432097491 67.070715619178529
812.50000000000000 0 4 4
1 615.19859331521275 55.502222792460763
937.50000000000000 0 4 4
1 622.55934496082136 57.195821593799835
1250.0000000000000 0 4 4
1 627.71092255972428 60.327098203494472
1750.0000000000000 0 4 4
1 630.33934731423881 62.338997160413484
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 936.401705
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 1183.780820
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 3 | 1 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 1 | 3 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 658.50 K
Uncertainty = 100.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 658.02792419965806 100.38537640383244
300 4 0 4
500 3 1 4
625 3 1 4
750 1 3 4
875 0 4 4
1000 1 3 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 4900.312980
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 1
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 3 | 1 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 1 | 3 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 649.56 K
Uncertainty = 86.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting t temperature and std error: 650.42007277773132 87.157142241033014
300 4 0 4
500 3 1 4
625 3 1 4
750 1 3 4
875 0 4 4
1000 1 3 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.0Pressure = 1356.120880
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 1
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 16
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 3 | 1 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 1 | 3 | 4
1125 | 0 | 1 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 645.25 K
Uncertainty = 80.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 645.37126495025154 79.672909995770979
300 4 0 4
500 3 1 4
625 3 1 4
750 1 3 4
875 0 4 4
1000 1 3 4
1125 0 1 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 1743.659500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 4727.829520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2154.001574
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out
Collected 31 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 19
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 3 | 1 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 1 | 3 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 637.11 K
Uncertainty = 69.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 637.40346766997641 70.244038076106648
300 4 0 4
500 3 1 4
625 3 1 4
750 1 3 4
875 0 4 4
1000 1 3 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 637.40346766997641 70.244038076106648
possibilities:
current fit
1 637.65273158386276 70.288059851587178
possibilities:
300.00000000000000 8 0 8
1 641.47111680757985 66.256921160002364
500.00000000000000 6 2 8
1 631.21269442760934 63.541050805972276
500.00000000000000 7 1 8
1 665.79052900733404 57.146273578418871
625.00000000000000 6 2 8
1 662.82256147754288 61.029053230911792
625.00000000000000 4 4 8
1 603.93810681622540 63.221196813378548
750.00000000000000 2 6 8
1 630.07607481985940 65.100556846097533
750.00000000000000 3 5 8
1 654.37382050724511 68.630719649078785
875.00000000000000 0 8 8
1 624.08270750744600 62.251041091728993
875.00000000000000 2 6 8
1 660.57818598476467 78.113091650731732
1000.0000000000000 2 6 8
1 642.49776041127654 73.908023655167938
1000.0000000000000 1 7 8
1 630.40932389794466 63.291791192930056
1125.0000000000000 0 8 8
1 633.59600296647261 64.119413999723378
1125.0000000000000 1 7 8
1 642.67653449248087 76.770905820578093
1250.0000000000000 0 2 2
1 636.82808165857375 68.029170025543394
1250.0000000000000 0 2 2
1 636.15303739130320 68.353753475611015
1500.0000000000000 0 2 2
1 637.02098814881822 69.022895255668672
1500.0000000000000 0 2 2
1 637.10633639143646 68.601567110742138
2000.0000000000000 0 2 2
1 637.14577968145466 69.346192819971378
400.00000000000000 3 1 4
1 602.88503844572256 72.828548644905183
562.50000000000000 3 1 4
1 647.69959533986423 60.222557703117616
687.50000000000000 2 2 4
1 646.52097748689960 64.482865521664536
812.50000000000000 0 4 4
1 618.34532946174386 61.428511073214423
937.50000000000000 0 4 4
1 627.71720006670432 63.040830348960284
1062.5000000000000 0 4 4
1 632.11472036470775 63.639527626857657
1187.5000000000000 0 4 4
1 634.05297711518404 64.518045219945080
1375.0000000000000 0 4 4
1 635.49902330494513 65.389559006412711
1750.0000000000000 0 4 4
1 636.73284595301288 66.250060481760485
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 8 MD duplicate(s) at 500.00000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
500, 500, 8
Adaptive temp step = 100
500
Start running job (temp, id) 500 1400 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 985.334500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1500 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 121.265850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1600 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 1215.188310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1700 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -129.706057
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 20
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 6 | 2 | 8
625 | 3 | 1 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 1 | 3 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 631.15 K
Uncertainty = 63.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 630.63880148276212 63.289497203021540
300 4 0 4
500 6 2 8
625 3 1 4
750 1 3 4
875 0 4 4
1000 1 3 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 630.63880148276212 63.289497203021540
possibilities:
current fit
1 631.51573665364981 63.102402827348563
possibilities:
300.00000000000000 8 0 8
1 633.68185401548328 60.884390832693356
500.00000000000000 12 4 16
1 626.95302819927383 55.723357338334083
500.00000000000000 14 2 16
1 666.73608905094693 52.173214152093209
625.00000000000000 6 2 8
1 654.21312739552843 59.361824868252270
625.00000000000000 4 4 8
1 605.97755040410595 56.012664236362227
750.00000000000000 2 6 8
1 624.98081880373763 57.970338150534324
750.00000000000000 3 5 8
1 647.05596953174336 63.801738497562809
875.00000000000000 0 8 8
1 616.50806926072380 54.267566111371998
875.00000000000000 2 6 8
1 654.58620170960103 71.695457567076900
1000.0000000000000 2 6 8
1 637.50451643003964 65.812539396806372
1000.0000000000000 1 7 8
1 621.51402248045792 55.792926322546506
1125.0000000000000 0 8 8
1 624.19998730320435 56.506752478889702
1125.0000000000000 1 7 8
1 639.44042555331373 68.387905881799028
1250.0000000000000 0 2 2
1 629.35680750160122 61.349854013249029
1250.0000000000000 0 2 2
1 629.22466977842953 60.950545962282163
1500.0000000000000 0 2 2
1 629.96334675317246 61.403128308707068
1500.0000000000000 0 2 2
1 629.64887031560738 61.131103101407319
2000.0000000000000 0 2 2
1 630.28691078500231 61.872047194394348
400.00000000000000 3 1 4
1 609.43943659611739 66.932887651592182
562.50000000000000 3 1 4
1 641.43953542937572 57.237003651200418
687.50000000000000 2 2 4
1 639.93181343909430 59.784895402790411
812.50000000000000 0 4 4
1 612.42475913788769 53.680594016123550
937.50000000000000 0 4 4
1 619.53728230282229 54.997276192191975
1062.5000000000000 0 4 4
1 623.17547162729215 56.092015724073420
1187.5000000000000 0 4 4
1 625.21150695987922 57.160759272996053
1375.0000000000000 0 4 4
1 626.76369830506917 57.857738453370423
1750.0000000000000 0 4 4
1 628.06009272622737 58.935176144791804
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 812.50000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
812, 812, 4
Adaptive temp step = 100
812
Start running job (temp, id) 812 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -240.512991
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 812 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -565.972593
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 812 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -434.361846
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 812 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -394.756021
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out
Collected 39 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 22
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 6 | 2 | 8
625 | 3 | 1 | 4
750 | 1 | 3 | 4
812 | 2 | 2 | 4
875 | 0 | 4 | 4
1000 | 1 | 3 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 651.58 K
Uncertainty = 67.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 652.00575269769979 67.525956594078167
300 4 0 4
500 6 2 8
625 3 1 4
750 1 3 4
812 2 2 4
875 0 4 4
1000 1 3 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 652.00575269769979 67.525956594078167
possibilities:
current fit
1 651.89609347561839 67.659178710290263
possibilities:
300.00000000000000 8 0 8
1 654.96224198606592 64.482868531883227
500.00000000000000 12 4 16
1 647.64943806380950 60.785304647070788
500.00000000000000 14 2 16
1 687.76422914951775 54.564420459837244
625.00000000000000 6 2 8
1 671.54349283244642 62.887764523944568
625.00000000000000 4 4 8
1 623.13307444917666 61.670658973946196
750.00000000000000 2 6 8
1 641.81006507475854 61.696752549877978
750.00000000000000 5 3 8
1 714.74075057564573 81.229463046132992
812.00000000000000 4 4 8
1 667.83386035080116 69.861771171579022
812.00000000000000 2 6 8
1 630.09348142182546 57.836133683479908
875.00000000000000 0 8 8
1 634.80067779296814 58.360169107461580
875.00000000000000 3 5 8
1 696.24341964666735 87.288769850078651
1000.0000000000000 2 6 8
1 654.49075697415367 67.839747969472938
1000.0000000000000 1 7 8
1 640.78657680356264 59.072773648998776
1125.0000000000000 0 8 8
1 643.70924542445471 59.836581018485731
1125.0000000000000 1 7 8
1 656.65637897909983 70.790723083132704
1250.0000000000000 0 2 2
1 649.47348785556449 64.923484785933667
1250.0000000000000 0 2 2
1 649.76194127178451 65.085991702266668
1500.0000000000000 0 2 2
1 650.17316257152277 65.340561505166974
1500.0000000000000 0 2 2
1 650.07592695810899 65.866187325416249
2000.0000000000000 0 2 2
1 650.83964040013416 65.881894127024069
400.00000000000000 3 1 4
1 630.96804300826500 72.439832694278223
562.50000000000000 3 1 4
1 660.60592657940606 61.791781767792941
687.50000000000000 2 2 4
1 656.80005589506959 63.328541563520439
781.00000000000000 1 3 4
1 644.97074575213594 62.578223974002242
843.50000000000000 1 3 4
1 649.56008329139058 63.814237605066282
937.50000000000000 0 4 4
1 637.79173516848186 58.805530326227455
1062.5000000000000 0 4 4
1 642.34078039787755 59.578163778888168
1187.5000000000000 0 4 4
1 644.75687405435099 60.122519503620886
1375.0000000000000 0 4 4
1 646.67091285937533 60.832677645932215
1750.0000000000000 0 4 4
1 648.23486041331364 61.657080537295194
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 812.00000000000000 K
next job: 4 MD duplicate(s) at 812.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 2 MD duplicate(s) at 1250.0000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
812, 812, 4
Adaptive temp step = 100
812
812, 812, 4
Adaptive temp step = 100
812
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 2
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 3299.851390
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out
Collected 40 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 23
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 6 | 2 | 8
625 | 3 | 1 | 4
750 | 1 | 3 | 4
812 | 2 | 2 | 4
875 | 0 | 4 | 4
1000 | 1 | 3 | 4
1125 | 0 | 4 | 4
1250 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 649.91 K
Uncertainty = 64.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 649.77019581578350 65.157643832977641
300 4 0 4
500 6 2 8
625 3 1 4
750 1 3 4
812 2 2 4
875 0 4 4
1000 1 3 4
1125 0 4 4
1250 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 649.77019581578350 65.157643832977641
possibilities:
current fit
1 649.75672583470543 65.061970459120403
possibilities:
300.00000000000000 8 0 8
1 652.72802356563432 62.558340263622156
500.00000000000000 12 4 16
1 644.57173863213393 58.120554848190324
500.00000000000000 14 2 16
1 685.46378331180756 52.631474223792523
625.00000000000000 6 2 8
1 669.01529776286213 60.460891262262066
625.00000000000000 4 4 8
1 621.47383981859355 59.875751177475536
750.00000000000000 2 6 8
1 641.08279321505393 60.118332871138314
750.00000000000000 5 3 8
1 708.66176681971297 74.503067934633350
812.00000000000000 4 4 8
1 665.61723163768829 66.772167816789718
812.00000000000000 2 6 8
1 629.11169652309593 56.720330074353129
875.00000000000000 0 8 8
1 634.28942758944129 57.251231536540956
875.00000000000000 3 5 8
1 690.94241837279264 80.644675779369408
1000.0000000000000 2 6 8
1 653.40653800325526 66.231350304305380
1000.0000000000000 1 7 8
1 639.42301087340240 57.993616018086804
1125.0000000000000 0 8 8
1 642.35941344430489 58.685207696926490
1125.0000000000000 1 7 8
1 654.86964323853056 68.435340381734321
1250.0000000000000 0 4 4
1 646.57199341249031 61.688642259506700
1250.0000000000000 0 4 4
1 646.52607838895153 61.720244321497468
1500.0000000000000 0 2 2
1 648.68719575403372 63.719429507237052
1500.0000000000000 0 2 2
1 648.50016187447955 63.359459713885357
2000.0000000000000 0 2 2
1 648.93137981794086 63.912553750549577
400.00000000000000 3 1 4
1 626.95168106848007 68.780240422372202
562.50000000000000 3 1 4
1 658.17617009170158 59.525358317032016
687.50000000000000 2 2 4
1 654.56565949865876 61.338729099400460
781.00000000000000 1 3 4
1 643.39533965563714 60.768434942426531
843.50000000000000 1 3 4
1 647.85760148185227 62.740923999090306
937.50000000000000 0 4 4
1 637.66290805541587 57.621931786383691
1062.5000000000000 0 4 4
1 641.40379198100925 58.520487420764255
1187.5000000000000 0 4 4
1 643.58567026492290 58.901217317466113
1375.0000000000000 0 4 4
1 645.47606974279472 59.517063116616093
1750.0000000000000 0 4 4
1 647.04489084999409 60.777988740867961
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 812.00000000000000 K
next job: 4 MD duplicate(s) at 812.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 8 MD duplicate(s) at 812.00000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
812, 812, 4
Adaptive temp step = 100
812
812, 812, 4
Adaptive temp step = 100
812
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
812, 812, 8
Adaptive temp step = 100
812
Start running job (temp, id) 812 1400 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -1577.574198
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 812 1500 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -883.472190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 812 1600 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 453.491410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 812 1700 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -404.451070
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out
Collected 44 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 25
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 6 | 2 | 8
625 | 3 | 1 | 4
750 | 1 | 3 | 4
812 | 4 | 4 | 8
875 | 0 | 4 | 4
1000 | 1 | 3 | 4
1125 | 0 | 4 | 4
1250 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 665.39 K
Uncertainty = 66.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 665.43777328599435 67.135177831312660
300 4 0 4
500 6 2 8
625 3 1 4
750 1 3 4
812 4 4 8
875 0 4 4
1000 1 3 4
1125 0 4 4
1250 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 665.43777328599435 67.135177831312660
possibilities:
current fit
1 665.45007218917056 67.031883220150291
possibilities:
300.00000000000000 8 0 8
1 668.87221573365696 63.873906146950944
500.00000000000000 12 4 16
1 659.67548427049974 60.762408306460031
500.00000000000000 14 2 16
1 700.27538950249721 53.155523743114429
625.00000000000000 6 2 8
1 682.37570936540396 61.893096044785473
625.00000000000000 4 4 8
1 635.11668509694198 63.269971453466638
750.00000000000000 2 6 8
1 654.61411045044224 62.152969060542581
750.00000000000000 5 3 8
1 719.71229058678375 74.618950302642318
812.00000000000000 8 8 16
1 689.09211508563419 68.292869930106718
812.00000000000000 4 12 16
1 628.66852184991933 54.164760344594811
875.00000000000000 0 8 8
1 648.74226620350282 59.011654473695714
875.00000000000000 3 5 8
1 702.49697087486538 80.734565184067392
1000.0000000000000 2 6 8
1 667.02244267200138 66.568859704937893
1000.0000000000000 1 7 8
1 655.15444495306315 59.269090227550215
1125.0000000000000 0 8 8
1 658.06538346028810 60.088576946033349
1125.0000000000000 1 7 8
1 668.27798805604277 69.360207217990094
1250.0000000000000 0 4 4
1 662.21593423914874 63.182945200869469
1250.0000000000000 0 4 4
1 662.12866006370211 63.246550297768550
1500.0000000000000 0 2 2
1 665.00492070934217 64.843189993596880
1500.0000000000000 0 2 2
1 664.28328814270753 65.231491755485379
2000.0000000000000 0 2 2
1 665.11432001934247 65.458734022399113
400.00000000000000 3 1 4
1 643.78961712948637 72.185486755381959
562.50000000000000 3 1 4
1 672.77213411344530 61.472293119014530
687.50000000000000 2 2 4
1 668.19522438205604 63.203764061826739
781.00000000000000 1 3 4
1 657.52426376323672 62.490656751152130
843.50000000000000 1 3 4
1 661.66139620808747 63.710855320902276
937.50000000000000 0 4 4
1 652.12391493583220 59.261178079037030
1062.5000000000000 0 4 4
1 656.63658846616056 59.806625517318999
1187.5000000000000 0 4 4
1 659.11692459166238 60.390741446943920
1375.0000000000000 0 4 4
1 661.21927741789887 60.847756665671255
1750.0000000000000 0 4 4
1 662.96143010694345 62.093549527226266
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 812.00000000000000 K
next job: 4 MD duplicate(s) at 812.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 2 MD duplicate(s) at 1500.0000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
812, 812, 4
Adaptive temp step = 100
812
812, 812, 4
Adaptive temp step = 100
812
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 6100.914710
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 5243.442900
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = -5033.772919
Step reduced to 0.005
New scale = 1.0550000000000002
==============================
Iteration 4
Current scale = 1.0550000000000002
Pressure = 131.441430
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out
Collected 45 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 26
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 6 | 2 | 8
625 | 3 | 1 | 4
750 | 1 | 3 | 4
812 | 4 | 4 | 8
875 | 0 | 4 | 4
1000 | 1 | 3 | 4
1125 | 0 | 4 | 4
1250 | 0 | 2 | 2
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 664.41 K
Uncertainty = 65.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 664.46399504344527 64.939928358840035
300 4 0 4
500 6 2 8
625 3 1 4
750 1 3 4
812 4 4 8
875 0 4 4
1000 1 3 4
1125 0 4 4
1250 0 2 2
1500 0 2 2
2000 0 1 1
current fit
1 664.46399504344527 64.939928358840035
possibilities:
current fit
1 664.48275759659884 65.216171372861510
possibilities:
300.00000000000000 8 0 8
1 667.84019047807135 62.516138670937146
500.00000000000000 12 4 16
1 657.50428639800521 59.001194664679893
500.00000000000000 14 2 16
1 698.93590470141203 52.210189359674906
625.00000000000000 6 2 8
1 681.09354771796495 60.052367586043481
625.00000000000000 4 4 8
1 634.50982259930095 61.600311236566434
750.00000000000000 2 6 8
1 654.04685675985274 60.580453180733116
750.00000000000000 5 3 8
1 716.86383917134879 70.477441958526114
812.00000000000000 8 8 16
1 688.10406261668129 66.019365208087294
812.00000000000000 4 12 16
1 629.21515321024140 53.703547272141634
875.00000000000000 0 8 8
1 648.52874283989149 58.165573419154413
875.00000000000000 3 5 8
1 699.10998906954364 76.596923896625100
1000.0000000000000 2 6 8
1 666.77698263460138 65.218987717613686
1000.0000000000000 1 7 8
1 654.64602606305220 58.648526071131130
1125.0000000000000 0 8 8
1 657.64679836606706 59.542351280227116
1125.0000000000000 1 7 8
1 668.18174078102527 67.361336699228886
1250.0000000000000 0 4 4
1 661.56939850868434 61.964872491938834
1250.0000000000000 0 4 4
1 661.54926276097626 62.052789119312195
1500.0000000000000 0 4 4
1 662.51976474902358 62.305392441275721
1500.0000000000000 0 4 4
1 662.57498698337702 62.545418001120787
2000.0000000000000 0 2 2
1 663.53594474910949 63.891276468565742
400.00000000000000 3 1 4
1 640.38925157107553 69.036167238468764
562.50000000000000 3 1 4
1 671.15199200321752 59.539281298061468
687.50000000000000 2 2 4
1 666.88927414661850 61.390226591523543
781.00000000000000 1 3 4
1 657.06551462420180 61.490337377545501
843.50000000000000 1 3 4
1 660.96064258532499 62.518418493378789
937.50000000000000 0 4 4
1 652.31791118350873 58.383301756046571
1062.5000000000000 0 4 4
1 656.46275870228510 59.197463818509831
1187.5000000000000 0 4 4
1 658.43177295571593 59.466048717292118
1375.0000000000000 0 4 4
1 660.84066060836312 60.164992464638459
1750.0000000000000 0 4 4
1 662.03922609739038 60.903733201239866
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 812.00000000000000 K
next job: 4 MD duplicate(s) at 812.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 8 MD duplicate(s) at 875.00000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
812, 812, 4
Adaptive temp step = 100
812
812, 812, 4
Adaptive temp step = 100
812
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
875, 875, 8
Adaptive temp step = 100
875
Start running job (temp, id) 875 1400 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 5415.019140
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -1102.308090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1500 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -138.229160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1600 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -1196.026100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1700 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -413.369780
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out
Collected 49 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 30
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 6 | 2 | 8
625 | 3 | 1 | 4
750 | 1 | 3 | 4
812 | 4 | 4 | 8
875 | 0 | 8 | 8
1000 | 1 | 3 | 4
1125 | 0 | 4 | 4
1250 | 0 | 2 | 2
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 648.22 K
Uncertainty = 58.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 648.59755003215832 58.182923097856943
300 4 0 4
500 6 2 8
625 3 1 4
750 1 3 4
812 4 4 8
875 0 8 8
1000 1 3 4
1125 0 4 4
1250 0 2 2
1500 0 2 2
2000 0 1 1
current fit
1 648.59755003215832 58.182923097856943
possibilities:
current fit
1 648.36842856760700 58.166304880950030
possibilities:
300.00000000000000 8 0 8
1 651.10103361617428 55.636284712700473
500.00000000000000 12 4 16
1 640.99797734530478 50.646386916707954
500.00000000000000 14 2 16
1 682.83067032788097 45.334440376205379
625.00000000000000 6 2 8
1 665.32775867376563 52.698574725235211
625.00000000000000 4 4 8
1 622.93970107277323 55.429052052865764
750.00000000000000 2 6 8
1 642.04597496647693 55.372362773466882
750.00000000000000 5 3 8
1 693.78926882095482 59.685009237753739
812.00000000000000 8 8 16
1 671.56742390024544 59.465731573340030
812.00000000000000 4 12 16
1 622.96712809496830 50.846437082809807
875.00000000000000 0 16 16
1 630.91564814556386 51.001847158843177
875.00000000000000 6 10 16
1 703.89121157757450 73.539470306736618
1000.0000000000000 2 6 8
1 650.76153322518826 59.536187886886680
1000.0000000000000 1 7 8
1 643.23846824121028 54.311708433471850
1125.0000000000000 0 8 8
1 645.65268273756703 54.657862949451719
1125.0000000000000 1 7 8
1 650.74485714913624 61.096414872189541
1250.0000000000000 0 4 4
1 647.38239359645513 56.228184383544345
1250.0000000000000 0 4 4
1 647.91088901661089 56.349383508983564
1500.0000000000000 0 4 4
1 648.19232887069802 56.591950887050530
1500.0000000000000 0 4 4
1 648.27968448211493 56.498369201588737
2000.0000000000000 0 2 2
1 648.68705430786758 57.378539905736886
400.00000000000000 3 1 4
1 621.76948162388635 59.866568512014602
562.50000000000000 3 1 4
1 655.40879151960610 52.184423027231695
687.50000000000000 2 2 4
1 652.82897255086323 54.870252315702309
781.00000000000000 1 3 4
1 644.40826839823592 55.829953501922937
843.50000000000000 1 3 4
1 648.50964582957920 56.759337240358910
937.50000000000000 0 4 4
1 641.09933899145017 54.035964875602474
1062.5000000000000 0 4 4
1 644.51055768296874 54.609095360963600
1187.5000000000000 0 4 4
1 646.25326096811636 55.057813207212710
1375.0000000000000 0 4 4
1 647.82814865540945 55.179314927409763
1750.0000000000000 0 4 4
1 648.55767282441559 55.829614285298611
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 812.00000000000000 K
next job: 4 MD duplicate(s) at 812.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 16 MD duplicate(s) at 500.00000000000000 K
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
812, 812, 4
Adaptive temp step = 100
812
812, 812, 4
Adaptive temp step = 100
812
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
500, 500, 16
Adaptive temp step = 100
500
Start running job (temp, id) 500 1800 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2943.550122
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1900 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3939.856880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2000 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3043.141840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 1596.165170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Job lease expired while running. Marked failed and abandoned.
Cu1 C1 S1 N1 1.0 5.5926099999999996 -1.9267099999999999 0.0000000000000000 5.5926099999999996 1.9267099999999999 0.0000000000000000 4.9288390000000000 0.0000000000000000 3.2704810000000002 Cu C S N 1 1 1 1 direct 0.0001010000000000 0.0001010000000000 0.0001010000000000 Cu 0.1875450000000000 0.1875450000000000 0.1875450000000000 C 0.2888610000000000 0.2888610000000000 0.2888610000000000 S 0.1161730000000000 0.1161730000000000 0.1161730000000000 N
No output files have been received yet.