Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
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:
-10.715771340000000 0.0000000000000000 -8.8757098100000000
0.0000000000000000 14.356365320000000 0.0000000000000000
10.715771340000000 0.0000000000000000 -8.8757098100000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.914 14.356 13.914 90.000 100.731 90.000
In UNIT-cell, number of atoms: 4 4 16 total: 24
Inverse Matrix is:
-4.6660196838429369E-002 0.0000000000000000 4.6660196838429369E-002
0.0000000000000000 6.9655513614360995E-002 0.0000000000000000
-5.6333522693212068E-002 0.0000000000000000 -5.6333522693212068E-002
In SUPER-cell, number of atoms: 32 32 128 total: 192
POSCAR_STRCT atoms = 192
Accepted radius = 14 with 192 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps
['Sn', 'S', 'O']
elements: ['Sn', 'S', 'O']
counts: [32, 32, 128]
solid atom IDs: 1:192
liquid atom IDs: 193:384
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 = 26468.072100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 17659.339700
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 9936.970550
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 3284.708850
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 15073.290400
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 10553.324780
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 6354.004830
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = 1334.548246
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 19465.313400
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 14120.677600
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 11928.276500
New scale = 1.09
==============================
Iteration 4
Current scale = 1.09
Pressure = 8562.756040
New scale = 1.1
==============================
Iteration 5
Current scale = 1.1
Pressure = 4080.782500
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 11696.709120
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 12981.251670
New scale = 1.12
==============================
Iteration 3
Current scale = 1.12
Pressure = 6951.963460
New scale = 1.1300000000000001
==============================
Iteration 4
Current scale = 1.1300000000000001
Pressure = 3778.077930
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/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 = 8265.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8273.3136922389403
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 9999.892870
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 3727.571720
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 506.77 K
Uncertainty = 3021.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3020.0562104258934
500 1 0 1
750 0 1 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 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 = 172.793120
Converged!
Now running full trajectory...
Completed!
==============================
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 735.1572637052024
STD_LMP = 47.16376020594589
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 = 735.1572637052024
STD_LMP = 47.16376020594589
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 ===
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 0 | 1 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 507.08 K
Uncertainty = 2217.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.07956951500006 2224.1469090754717
500 1 0 1
625 0 1 1
750 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 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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3898.848730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 6659.804950
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -2306.356540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -69.598140
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -361.368680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -1308.740680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 701.178230
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 3 | 1 | 4
750 | 0 | 1 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 629.00 K
Uncertainty = 1154.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 629.00289243199995 1157.6977879346173
500 4 0 4
625 3 1 4
750 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 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 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 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
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scaPressure = 4416.073880
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 = 2081.806284
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 = 5238.351788
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 358.733640
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 3 | 1 | 4
750 | 3 | 1 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 788.86 K
Uncertainty = 2155.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 788.86467139500007 2162.6925322732372
500 4 0 4
625 3 1 4
750 3 1 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: 1 MD duplicate(s) at 875.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 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
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2752.259530
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 1
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammp/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 3 | 1 | 4
750 | 3 | 1 | 4
875 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 766.83 K
Uncertainty = 1682.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 766.83258111999999 1683.5853255763216
500 4 0 4
625 3 1 4
750 3 1 4
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 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 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 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
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scaPressure = 362.463491
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1078.222435
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2355.819200
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/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 | 4 | 0 | 4
625 | 3 | 1 | 4
750 | 3 | 1 | 4
875 | 1 | 3 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 774.37 K
Uncertainty = 1239.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 774.36774656000000 1247.4838567642962
500 4 0 4
625 3 1 4
750 3 1 4
875 1 3 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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 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
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 4268.660120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -552.133300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3406.712260
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 3 | 1 | 4
750 | 3 | 1 | 4
875 | 1 | 3 | 4
1000 | 1 | 3 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 794.81 K
Uncertainty = 1112.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 794.80849340999998 1113.9780846744673
500 4 0 4
625 3 1 4
750 3 1 4
875 1 3 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 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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 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
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 9954.373860
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 5401.054350
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 468.876810
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 1
Adaptive temp step = 1Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 3 | 1 | 4
750 | 3 | 1 | 4
875 | 1 | 3 | 4
1000 | 1 | 3 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 885.39 K
Uncertainty = 263.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 885.66384058131564 264.11528503170922
500 4 0 4
625 3 1 4
750 3 1 4
875 1 3 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 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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 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
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 9895.893980
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 1875.164391
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 1
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 3 | 1 | 4
750 | 3 | 1 | 4
875 | 1 | 3 | 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 = 819.36 K
Uncertainty = 115.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 819.31755465190281 116.40596299707062
500 4 0 4
625 3 1 4
750 3 1 4
875 1 3 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 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
nexjob: 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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 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
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
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
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: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = -568.387320
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3751.615570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3289.040640
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/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/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
---------------------------------------------
500 | 4 | 0 | 4
625 | 3 | 1 | 4
750 | 3 | 1 | 4
875 | 1 | 3 | 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 = 787.22 K
Uncertainty = 71.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 787.35333927664715 71.317112715668102
500 4 0 4
625 3 1 4
750 3 1 4
875 1 3 4
1000 1 3 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 787.35333927664715 71.317112715668102
possibilities:
current fit
1 787.27737534227867 71.408356383497278
possibilities:
500.00000000000000 8 0 8
1 793.86301437393251 64.703660612615707
625.00000000000000 6 2 8
1 780.17629985092026 68.886533990045038
625.00000000000000 7 1 8
1 807.75006559997337 60.737902466474438
750.00000000000000 6 2 8
1 807.48500851173162 64.975814000947821
750.00000000000000 4 4 8
1 749.87041142625526 63.287478416358070
875.00000000000000 2 6 8
1 776.19712077937527 62.620342830395806
875.00000000000000 4 4 8
1 835.60732492135901 80.621374025894127
1000.0000000000000 2 6 8
1 789.32705669399331 68.430910581968106
1000.0000000000000 1 7 8
1 768.01228106573149 58.261923813420040
1125.0000000000000 0 8 8
1 775.06289256613957 60.259138423275971
1125.0000000000000 1 7 8
1 795.60018877924051 74.393671295119219
1250.0000000000000 0 2 2
1 784.63131928711641 67.695694861191029
1250.0000000000000 0 2 2
1 784.57824372990592 68.003499166351276
1500.0000000000000 0 2 2
1 785.43395305284525 68.431381828259106
1500.0000000000000 0 2 2
1 785.39996729364975 68.629081262253550
2000.0000000000000 0 2 2
1 786.08375374576372 69.187075768723659
562.50000000000000 3 1 4
1 769.85270744492050 77.139048539923095
687.50000000000000 3 1 4
1 792.92442165243654 64.685093335459811
812.50000000000000 2 2 4
1 792.24814031270819 65.390863011904145
937.50000000000000 1 3 4
1 784.09260746262908 65.251208870384403
1062.5000000000000 0 4 4
1 772.72135708933070 59.645745987990594
1187.5000000000000 0 4 4
1 777.10328396152465 60.894006781060845
1375.0000000000000 0 4 4
1 780.99636575312923 62.811435976111966
1750.0000000000000 0 4 4
1 783.59203130687024 64.727055726011315
=== 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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 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
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
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
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: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 4244.085935
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/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
---------------------------------------------
500 | 4 | 0 | 4
625 | 3 | 1 | 4
750 | 3 | 1 | 4
875 | 1 | 3 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 = 784.37 K
Uncertainty = 67.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 784.73874363288644 67.704488729591489
500 4 0 4
625 3 1 4
750 3 1 4
875 1 3 4
1000 1 3 4
1125 0 4 4
1250 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 784.73874363288644 67.704488729591489
possibilities:
current fit
1 784.51752358786507 67.771521890368447
possibilities:
500.00000000000000 8 0 8
1 790.73177713817358 62.330441471974709
625.00000000000000 6 2 8
1 775.60649891881746 64.533005025693328
625.00000000000000 7 1 8
1 804.58471814743359 57.910343508560366
750.00000000000000 6 2 8
1 804.24617552444568 60.853592442845510
750.00000000000000 4 4 8
1 748.05064391260669 60.468779636987321
875.00000000000000 2 6 8
1 775.18343821913516 60.413861444833699
875.00000000000000 4 4 8
1 829.67294107788223 72.752917322370223
1000.0000000000000 2 6 8
1 787.42096442090508 66.045617897939763
1000.0000000000000 1 7 8
1 767.68949772159760 57.604963709159264
1125.0000000000000 0 8 8
1 774.09433411729424 59.088293433037926
1125.0000000000000 1 7 8
1 792.51210980665712 71.263607877996549
1250.0000000000000 0 4 4
1 780.07633103125556 63.170999258462871
1250.0000000000000 0 4 4
1 780.30065735255778 62.759090414595683
1500.0000000000000 0 2 2
1 782.66191601926710 66.113134863924174
1500.0000000000000 0 2 2
1 782.68613049106477 65.895036546686924
2000.0000000000000 0 2 2
1 783.74911335423212 65.935962945158380
562.50000000000000 3 1 4
1 764.66503852885467 72.058086245023873
687.50000000000000 3 1 4
1 788.93142227585747 61.147786059102955
812.50000000000000 2 2 4
1 789.78391994132312 62.055365005484006
937.50000000000000 1 3 4
1 782.50178317155132 63.114621176943665
1062.5000000000000 0 4 4
1 771.42224238682422 58.346728167820082
1187.5000000000000 0 4 4
1 776.19930996684195 59.781671334752367
1375.0000000000000 0 4 4
1 779.34442286312776 61.548172899184394
1750.0000000000000 0 4 4
1 781.62895280558882 63.028857402605745
=== 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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 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 1000.0000000000000 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
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1000, 1000, 8
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1400 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2471.162916
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1500 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3419.278090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1600 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 4356.704350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1700 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3135.159780
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 20
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 3 | 1 | 4
750 | 3 | 1 | 4
875 | 1 | 3 | 4
1000 | 1 | 7 | 8
1125 | 0 | 4 | 4
1250 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 767.61 K
Uncertainty = 57.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 767.52540318622971 57.341973917082015
500 4 0 4
625 3 1 4
750 3 1 4
875 1 3 4
1000 1 7 8
1125 0 4 4
1250 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 767.52540318622971 57.341973917082015
possibilities:
current fit
1 767.54486440814571 57.676302771201819
possibilities:
500.00000000000000 8 0 8
1 773.72444008192440 53.252252900548037
625.00000000000000 6 2 8
1 757.08254043107286 53.032458224783682
625.00000000000000 7 1 8
1 787.59238243463631 48.621496852684807
750.00000000000000 6 2 8
1 787.27597824164866 49.691561090291223
750.00000000000000 4 4 8
1 737.31806912255990 52.475882104849802
875.00000000000000 2 6 8
1 764.47455326323461 53.743845721157655
875.00000000000000 3 5 8
1 784.57730971367732 56.047955941208670
1000.0000000000000 2 14 16
1 764.52118976068857 54.526312643454972
1000.0000000000000 2 14 16
1 764.35436229604318 54.572681066108586
1125.0000000000000 0 8 8
1 763.34600015075330 53.968138794533921
1125.0000000000000 0 8 8
1 763.51738484047416 54.029523448935201
1250.0000000000000 0 4 4
1 766.53918904242096 55.739186530183389
1250.0000000000000 0 4 4
1 766.76941193076198 55.750039606584330
1500.0000000000000 0 2 2
1 767.64656129244463 57.137004564240399
1500.0000000000000 0 2 2
1 767.48211840377894 56.885948030465215
2000.0000000000000 0 2 2
1 767.47801486135984 57.094952151393514
562.50000000000000 3 1 4
1 742.31523096918863 57.718545885953390
687.50000000000000 3 1 4
1 771.94376818270769 49.940794080482910
812.50000000000000 2 2 4
1 776.22085331600294 52.668315452702046
937.50000000000000 1 3 4
1 770.00019318484874 56.312237669257811
1062.5000000000000 0 4 4
1 761.48057798098421 53.365126957385350
1187.5000000000000 0 4 4
1 764.87721278184551 54.327727702153645
1375.0000000000000 0 4 4
1 766.61655481649143 54.993797176995010
1750.0000000000000 0 4 4
1 767.62470371094480 55.812041641950678
=== 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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 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 625.00000000000000 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
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
625, 625, 8
Adaptive temp step = 100
625
Start running job (temp, id) 625 1400 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 1449.322550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1500 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 1275.770744
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1600 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 688.274760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1700 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 693.668360
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out
Collected 36 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 21
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 6 | 2 | 8
750 | 3 | 1 | 4
875 | 1 | 3 | 4
1000 | 1 | 7 | 8
1125 | 0 | 4 | 4
1250 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 757.11 K
Uncertainty = 53.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 756.91930544864101 53.188529727645346
500 4 0 4
625 6 2 8
750 3 1 4
875 1 3 4
1000 1 7 8
1125 0 4 4
1250 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 756.91930544864101 53.188529727645346
possibilities:
current fit
1 757.11977252719657 53.132337902275523
possibilities:
500.00000000000000 8 0 8
1 761.71634728726895 50.068847112783473
625.00000000000000 12 4 16
1 748.72073278034657 47.457509862097965
625.00000000000000 14 2 16
1 784.78924898565981 44.558112206136393
750.00000000000000 6 2 8
1 776.30839859360754 49.006963044669519
750.00000000000000 4 4 8
1 734.86066738754243 47.681607535948388
875.00000000000000 2 6 8
1 754.20001325034229 49.533462328625312
875.00000000000000 3 5 8
1 773.36694292981235 53.096223251218362
1000.0000000000000 2 14 16
1 753.23832830776587 48.874740982136053
1000.0000000000000 2 14 16
1 753.19719294992854 48.964601742822936
1125.0000000000000 0 8 8
1 750.89793611136747 49.126456238498754
1125.0000000000000 0 8 8
1 751.30847312851222 48.860204639996226
1250.0000000000000 0 4 4
1 754.87999325845135 50.840464619229998
1250.0000000000000 0 4 4
1 755.03372064231098 51.054603977160589
1500.0000000000000 0 2 2
1 756.50118295351342 52.268558367420461
1500.0000000000000 0 2 2
1 756.45804016478496 52.483234540997181
2000.0000000000000 0 2 2
1 756.76809122277837 52.436101194654775
562.50000000000000 3 1 4
1 742.01169439231649 53.732198990045710
687.50000000000000 3 1 4
1 763.83554303868084 48.257819149164476
812.50000000000000 2 2 4
1 766.03721243441146 50.180604470718620
937.50000000000000 1 3 4
1 759.31365155761068 51.506295142473824
1062.5000000000000 0 4 4
1 749.45977823945691 48.432674260783187
1187.5000000000000 0 4 4
1 752.57890181114885 49.522755617379545
1375.0000000000000 0 4 4
1 754.55566888566796 50.403664341355629
1750.0000000000000 0 4 4
1 755.61953214341645 51.254038490794841
=== 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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 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 750.00000000000000 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
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
750, 750, 8
Adaptive temp step = 100
750
Start running job (temp, id) 750 1400 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 634.514950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1500 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1952.268739
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1600 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 642.944031
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1700 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 208.007990
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out
Collected 40 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 24
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 6 | 2 | 8
750 | 4 | 4 | 8
875 | 1 | 3 | 4
1000 | 1 | 7 | 8
1125 | 0 | 4 | 4
1250 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 735.09 K
Uncertainty = 47.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 735.03086374592203 47.294082845320638
500 4 0 4
625 6 2 8
750 4 4 8
875 1 3 4
1000 1 7 8
1125 0 4 4
1250 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 735.03086374592203 47.294082845320638
possibilities:
current fit
1 735.04913033537912 47.391634531488073
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 -5.821297 0.127423 988.358887 19.063176 3650.273615 -0.00000024 down 4.760e-06 P1 (1)
1000/2 -5.810578 0.127972 992.622010 19.268392 3816.594482 -0.00000048 down 1.170e-05 P1 (1)
1000/3 -5.814677 0.129556 1004.908945 19.000456 3594.197886 -0.00000073 down 4.120e-06 P1 (1)
1000/4 -5.811273 0.128502 996.734171 19.197935 3765.100620 -0.00000086 down 2.530e-07 P1 (1)
1000/5 -5.805477 0.129351 1003.314711 19.176896 5653.571105 -0.00000032 down 1.650e-05 P1 (1)
1000/6 -5.807581 0.127869 991.816745 18.968318 4980.751363 -0.00000042 down 8.350e-06 P1 (1)
1000/7 -5.820357 0.128614 997.596482 19.070102 4102.813627 -0.00000026 down 8.810e-06 P1 (1)
1000/8 -5.811975 0.129075 1001.175907 19.090039 4692.413819 0.00000036 up 1.530e-05 P1 (1)
1125/1 -5.789226 0.145724 1130.311070 19.377941 4950.301822 0.00000029 up 4.010e-06 P1 (1)
1125/2 -5.768958 0.144659 1122.050750 19.677317 4699.211761 0.00000072 up 1.000e-05 P1 (1)
1125/3 -5.785583 0.146488 1136.237420 19.694022 4932.552918 -0.00000111 down 1.070e-05 P1 (1)
1125/4 -5.782186 0.143304 1111.540610 19.586818 8240.761545 0.00000089 up 1.420e-05 P1 (1)
1250/1 -5.751247 0.162658 1261.664065 20.176189 7539.836105 -0.00000319 down 4.530e-05 P1 (1)
1250/2 -5.721768 0.161916 1255.904335 20.545187 6379.117562 -0.00000281 down 1.850e-05 P1 (1)
1500/1 -5.699475 0.195743 1518.290080 21.048614 6903.316728 -0.00000132 down 7.220e-05 P1 (1)
2000/1 -5.564728 0.256586 1990.221045 23.023160 9638.945576 -0.00000341 down 8.420e-05 P1 (1)
500/1 -5.935778 0.064164 497.687678 17.422606 -1472.744271 -0.00000008 down 7.240e-08 P1 (1)
500/2 -5.935919 0.064483 500.161983 17.644022 -634.722777 0.00000032 up 1.330e-08 P1 (1)
500/3 -5.938570 0.064494 500.248884 17.634978 -1618.875289 0.00000030 up 6.120e-07 P1 (1)
500/4 -5.936344 0.064190 497.888183 17.378909 -72.570850 0.00000041 up 1.680e-08 P1 (1)
625/1 -5.920258 0.080244 622.417609 17.503850 135.038516 -0.00000043 down 7.550e-06 P1 (1)
625/2 -5.915782 0.080590 625.097012 17.525564 -884.347321 0.00000135 up 4.090e-07 P1 (1)
625/3 -5.915685 0.080691 625.884003 17.841643 31.723698 0.00000092 up 2.810e-07 P1 (1)
625/4 -5.916380 0.080108 621.359890 17.722016 -782.253578 0.00000077 up 7.480e-07 P1 (1)
625/5 -5.916406 0.080657 625.619633 17.663353 1239.820608 0.00000098 up 7.540e-07 P1 (1)
625/6 -5.916192 0.080024 620.710132 17.583148 1616.313230 0.00000099 up 2.740e-06 P1 (1)
625/7 -5.917335 0.080973 628.071482 17.629860 -425.009303 0.00000052 up 3.320e-06 P1 (1)
625/8 -5.916197 0.080635 625.448297 17.830580 -546.437668 0.00000061 up 1.030e-07 P1 (1)
750/1 -5.891121 0.097108 753.218843 17.864907 2754.118925 0.00000055 up 3.140e-06 P1 (1)
750/2 -5.884155 0.096798 750.816299 18.029755 556.293293 0.00000070 up 4.620e-07 P1 (1)
750/3 -5.883195 0.097434 755.747005 18.117485 921.831694 -0.00000007 down 2.400e-06 P1 (1)
750/4 -5.882670 0.097011 752.466720 18.348441 683.162796 -0.00000011 down 1.020e-06 P1 (1)
750/5 -5.885465 0.096197 746.154045 18.126800 614.971330 0.00000031 up 3.030e-06 P1 (1)
750/6 -5.887974 0.097668 757.563159 18.267824 1462.007165 -0.00000085 down 2.780e-06 P1 (1)
750/7 -5.886664 0.096169 745.936669 18.197808 -155.968174 0.00000016 up 3.180e-06 P1 (1)
750/8 -5.883534 0.096189 746.091561 18.286589 568.097302 -0.00000021 down 5.370e-06 P1 (1)
875/1 -5.845856 0.112409 871.904669 18.412119 1971.883594 0.00000155 up 4.940e-06 P1 (1)
875/2 -5.858116 0.113159 877.725215 18.430739 3096.231242 -0.00000017 down 3.530e-06 P1 (1)
875/3 -5.862152 0.113590 881.067115 18.451784 921.938744 -0.00000016 down 3.640e-06 P1 (1)
875/4 -5.861355 0.112401 871.841564 18.324826 3124.193798 0.00000049 up 6.960e-07 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out
Collected 40 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 24
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 6 | 2 | 8
750 | 4 | 4 | 8
875 | 1 | 3 | 4
1000 | 1 | 7 | 8
1125 | 0 | 4 | 4
1250 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 735.16 K
Uncertainty = 47.16 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/cost_table.out
Collected 99 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 40
Total log files (incl. subruns) = 99
Total wall time = 4:39:32
Total seconds = 16772
Total GPU hours = 4.66
====================================
Sn4 S4 O16 1.0 5.3578856699999999 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 7.1781826600000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.8757098100000000 Sn S O 4 4 16 direct 0.7500000000000000 0.7201744300000000 0.2859142200000000 Sn 0.2500000000000000 0.2798255700000000 0.7140857800000000 Sn 0.2500000000000000 0.2201744300000000 0.2140857800000000 Sn 0.7500000000000000 0.7798255700000000 0.7859142200000000 Sn 0.7500000000000000 0.3241543100000000 0.9196918500000000 S 0.2500000000000000 0.6758456900000001 0.0803081500000000 S 0.2500000000000000 0.8241543099999999 0.5803081500000000 S 0.7500000000000000 0.1758456900000000 0.4196918500000000 S 0.7500000000000000 0.4003682000000000 0.0708701500000000 O 0.2500000000000000 0.5996318000000000 0.9291298500000000 O 0.2500000000000000 0.9003682000000000 0.4291298500000000 O 0.7500000000000000 0.0996318000000000 0.5708701500000000 O 0.7500000000000000 0.4696349900000000 0.7997387900000000 O 0.2500000000000000 0.5303650100000000 0.2002612100000000 O 0.2500000000000000 0.9696349900000000 0.7002612100000000 O 0.7500000000000000 0.0303650100000000 0.2997387900000000 O 0.9755709500000000 0.2065416800000000 0.8956652200000000 O 0.4755709500000000 0.7934583200000001 0.1043347800000000 O 0.0244290500000000 0.7065416799999999 0.6043347800000000 O 0.5244290500000000 0.2934583200000000 0.3956652200000000 O 0.0244290500000000 0.7934583200000001 0.1043347800000000 O 0.5244290500000000 0.2065416800000000 0.8956652200000000 O 0.9755709500000000 0.2934583200000000 0.3956652200000000 O 0.4755709500000000 0.7065416799999999 0.6043347800000000 O
No output files have been received yet.