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:
-7.9504958900000009 2.6482962800000003 -11.924797479999999
6.5045151199999998 -10.954055779999999 -6.7448199799999999
-10.507976070000002 -8.1854692800000013 3.9121061999999966
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.575 14.415 13.883 91.452 85.688 90.080
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-3.3727983717574003E-002 3.0008834019611668E-002 -5.1071004148309451E-002
1.5624623679513424E-002 -5.3795539529307622E-002 -4.5121667906853846E-002
-5.7901794346329284E-002 -3.1954558506487374E-002 2.4029277125651522E-002
In SUPER-cell, number of atoms: 51 102 total: 153
POSCAR_STRCT atoms = 153
Accepted radius = 14 with 153 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps
['W', 'S']
elements: ['W', 'S']
counts: [51, 102]
solid atom IDs: 1:153
liquid atom IDs: 154:306
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 = 12378.460590
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -8795.475554
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 1616.281976
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 11316.076266
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -9185.102270
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 923.874700
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 26546.653790
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 14687.657510
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 6094.021550
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = -3909.776296
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 5743.646019
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 931.229620
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7241.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7236.9358542384152
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -6350.321750
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -1238.771010
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1539.20 K
Uncertainty = 7269.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7294.0821514474137
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 4709.414500
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1655.45 K
Uncertainty = 7014.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1655.4482070000001 7018.3121998288643
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -3245.656960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 370.476650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 3711.805870
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -4971.540010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 1420.636100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -84.600908
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 1 | 3 | 4
1750 | 1 | 3 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1589.11 K
Uncertainty = 7127.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1589.1127850000000 7128.0100889045398
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 3 4
1750 1 3 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -6643.230263
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 93.070256
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 1611.976110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 2383.165290
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -5722.646830
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 1298.461486708972
STD_LMP = 69.4963393872002
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.43480196
PBE_energy_eV_per_atom = -7.40562537
N_solid_PBE = 3
SEM_lammps_solid_PBE = 1.03515922e-02 eV/atom
SEM_PBE_solid = 1.23556122e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.42934424
PBE_energy_eV_per_atom = -7.40317532
N_liquid_PBE = 13
SEM_lammps_liquid_PBE = 7.47946326e-03 eV/atom
SEM_PBE_liquid = 7.00068163e-03 eV/atom
DH_LMP_raw_PBE = 0.00545772 eV/atom
DH_LMP_PBE = 0.00605591 eV/atom
DH_PBE = 0.00304824 eV/atom
STD_DH_LMP_PBE = 1.27709761e-02 eV/atom
STD_DH_PBE = 1.42010808e-02 eV/atom
COV_DH_PBE_LMP = 1.80000925e-04 (eV/atom)^2
Cp_solid_PBE = 7.77647059e-06 eV/atom/K
Cp_liquid_PBE = 2.48440741e-04 eV/atom/K
Cp_avg_PBE = 1.16647059e-05 eV/atom/K
DeltaT_PBE = -51.28 K
DH_raw_PBE = 0.00245005 eV/atom
MT_PBE = 653.58094094 K
STD_PBE = 1685.73667463 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 16
MT_LMP = 1298.461486708972
STD_LMP = 69.4963393872002
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.43480196
R2SCAN_energy_eV_per_atom = -22.84998804
N_solid_R2SCAN = 3
SEM_lammps_solid_R2SCAN = 1.03515922e-02 eV/atom
SEM_R2SCAN_solid = 1.32435965e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.42934424
R2SCAN_energy_eV_per_atom = -22.84810718
N_liquid_R2SCAN = 13
SEM_lammps_liquid_R2SCAN = 7.47946326e-03 eV/atom
SEM_R2SCAN_liquid = 7.56260080e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.00545772 eV/atom
DH_LMP_R2SCAN = 0.00605591 eV/atom
DH_R2SCAN = 0.00247905 eV/atom
STD_DH_LMP_R2SCAN = 1.27709761e-02 eV/atom
STD_DH_R2SCAN = 1.52507632e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.93193570e-04 (eV/atom)^2
Cp_solid_R2SCAN = 7.77647059e-06 eV/atom/K
Cp_liquid_R2SCAN = 2.48440741e-04 eV/atom/K
Cp_avg_R2SCAN = 1.16647059e-05 eV/atom/K
DeltaT_R2SCAN = -51.28 K
DH_raw_R2SCAN = 0.00188086 eV/atom
MT_R2SCAN = 531.53912519 K
STD_R2SCAN = 2162.94138711 K
=== DFT corrections end ===
Pressure = -995.501310
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 2 | 2 | 4
1625 | 1 | 3 | 4
1750 | 1 | 3 | 4
1875 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1512.05 K
Uncertainty = 7167.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1512.0500479999998 7150.2907592701649
500 1 0 1
1000 1 0 1
1500 2 2 4
1625 1 3 4
1750 1 3 4
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
nelicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 26097.909420
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 13025.739290
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -4090.656100
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 1831.025370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -5925.261880
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 274.912300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -481.974759
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 1
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1500 | 2 | 2 | 4
1625 | 1 | 3 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1395.71 K
Uncertainty = 243.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1397.8159527013945 241.53855413429866
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 2 2 4
1625 1 3 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 7203.974750
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -5100.371950
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -798.073383
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1375, 1375, 1
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 0 | 1 | 1
1500 | 2 | 2 | 4
1625 | 1 | 3 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1281.25 K
Uncertainty = 324.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1282.8863424451392 323.64768377764079
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 0 1 1
1500 2 2 4
1625 1 3 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -1599.888813
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -3083.874870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -2080.255010
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 564.997830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -2380.242450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -3264.022599
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 19
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 2 | 2 | 4
1625 | 1 | 3 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1013.40 K
Uncertainty = 370.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1013.4722075562183 371.20233661158318
500 1 0 1
1000 1 0 1
1250 2 2 4
1375 0 4 4
1500 2 2 4
1625 1 3 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 23281.302000
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 11351.608070
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -4541.455370
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1125, 1125, 1
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 19
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 1 | 0 | 1
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 2 | 2 | 4
1625 | 1 | 3 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1084.52 K
Uncertainty = 341.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1085.3015766183998 343.31505385399203
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 2 2 4
1375 0 4 4
1500 2 2 4
1625 1 3 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -4385.984620
Converged!
Now running full trajectory..Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 2645.090839
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -1639.445893
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/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
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 2 | 2 | 4
1625 | 1 | 3 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1295.58 K
Uncertainty = 129.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1296.4516494226893 130.12009614824817
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 2 2 4
1375 0 4 4
1500 2 2 4
1625 1 3 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
current fit
1 1296.4516494226893 130.12009614824817
possibilities:
current fit
1 1295.2573252472928 130.71382904515386
possibilities:
500.00000000000000 2 0 2
1 1300.8966712153444 120.89471639792667
1000.0000000000000 2 0 2
1 1314.5839976560853 107.23102452516081
1000.0000000000000 2 0 2
1 1315.0619528592181 107.53723423261319
1125.0000000000000 8 0 8
1 1354.8748446954123 81.144141580661966
1125.0000000000000 6 2 8
1 1241.0360722200426 158.09670421846451
1250.0000000000000 4 4 8
1 1282.9895915127172 122.57948172708544
1250.0000000000000 4 4 8
1 1283.3305421423638 122.67025523496352
1375.0000000000000 0 8 8
1 1228.1199314584710 136.09522686387700
1375.0000000000000 4 4 8
1 1391.2046958908054 111.19173038395490
1500.0000000000000 4 4 8
1 1312.4326493081730 140.91866951266584
1500.0000000000000 2 6 8
1 1266.7841045636237 109.80788755145790
1625.0000000000000 2 6 8
1 1293.6122686189315 129.94793706183503
1625.0000000000000 3 5 8
1 1302.6734936277253 182.96943260325847
1750.0000000000000 2 6 8
1 1293.8032842445778 139.00928018116062
1750.0000000000000 1 7 8
1 1292.9526902843359 101.92179281074823
1875.0000000000000 0 8 8
1 1297.8364263677763 101.27801568153198
1875.0000000000000 1 7 8
1 1289.5731954099660 151.75484380393783
2000.0000000000000 0 2 2
1 1297.1566133479048 119.44727257959299
750.00000000000000 4 0 4
1 1318.8268704799559 97.093112025618439
1062.5000000000000 4 0 4
1 1346.3971511713603 82.099823208135149
1187.5000000000000 3 1 4
1 1322.8551566184544 98.690539037850954
1312.5000000000000 1 3 4
1 1245.4832703169666 143.38072317782266
1437.5000000000000 1 3 4
1 1278.9883054598145 124.15267145239943
1562.5000000000000 1 3 4
1 1291.8268084572712 125.62426464277370
1687.5000000000000 1 3 4
1 1294.4806217828498 134.19050378768279
1812.5000000000000 0 4 4
1 1295.8144836073773 101.48995559704515
1937.5000000000000 0 4 4
1 1299.5718863420129 101.35342873052210
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 2 MD duplicate(s) at 1000.000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1000, 1000, 2
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 2896.383576
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 19
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 2 | 0 | 2
1125 | 4 | 0 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 2 | 2 | 4
1625 | 1 | 3 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1314.93 K
Uncertainty = 107.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1314.7556328119579 107.52037937765067
500 1 0 1
1000 2 0 2
1125 4 0 4
1250 2 2 4
1375 0 4 4
1500 2 2 4
1625 1 3 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
current fit
1 1314.7556328119579 107.52037937765067
possibilities:
current fit
1 1314.3186917919313 106.84665469656190
possibilities:
500.00000000000000 2 0 2
1 1316.3205174309560 104.47046678856975
1000.0000000000000 4 0 4
1 1333.6349544128111 88.541106559318251
1000.0000000000000 4 0 4
1 1333.2158621022447 88.832323923139043
1125.0000000000000 8 0 8
1 1357.9512858632456 77.733559660640196
1125.0000000000000 6 2 8
1 1268.4577315323538 120.71492882079814
1250.0000000000000 4 4 8
1 1300.5091375144541 101.05727953814932
1250.0000000000000 4 4 8
1 1300.9566229426866 101.14557344916670
1375.0000000000000 0 8 8
1 1255.2918134646795 103.07426109080251
1375.0000000000000 4 4 8
1 1397.4409754863605 99.197967785990883
1500.0000000000000 4 4 8
1 1334.0060689457246 111.68208458290091
1500.0000000000000 2 6 8
1 1283.6952225495609 91.539403571183456
1625.0000000000000 2 6 8
1 1314.1176139875931 106.08741170098337
1625.0000000000000 3 5 8
1 1335.1612154168101 131.40915293020714
1750.0000000000000 2 6 8
1 1316.0692084690643 113.15332872855474
1750.0000000000000 1 7 8
1 1306.2837905435279 89.421628458812961
1875.0000000000000 0 8 8
1 1310.3885332048162 89.269072834908059
1875.0000000000000 1 7 8
1 1315.6497817302175 120.13643820266219
2000.0000000000000 0 2 2
1 1313.9718258309911 101.37146066529920
750.00000000000000 4 0 4
1 1326.1931498504925 91.397312167033618
1062.5000000000000 4 0 4
1 1350.0075166749375 79.094346590836651
1187.5000000000000 3 1 4
1 1330.2695163146218 90.118657185857430
1312.5000000000000 1 3 4
1 1272.2005050128350 107.98212786516604
1437.5000000000000 1 3 4
1 1298.9327113937256 100.78282969288726
1562.5000000000000 1 3 4
1 1310.9832675742457 103.14322451387281
1687.5000000000000 1 3 4
1 1316.1082589689117 109.18730372374452
1812.5000000000000 0 4 4
1 1308.5933538764416 88.829005834918519
1937.5000000000000 0 4 4
1 1311.4430521003196 89.918926059900556
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 1528.188598
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 2325.588581
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.out
Collected 34 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 19
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 4 | 0 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 2 | 2 | 4
1625 | 1 | 3 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1333.37 K
Uncertainty = 88.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1333.3764130108398 88.985914612752055
500 1 0 1
1000 4 0 4
1125 4 0 4
1250 2 2 4
1375 0 4 4
1500 2 2 4
1625 1 3 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
current fit
1 1333.3764130108398 88.985914612752055
possibilities:
current fit
1 1333.7030891786192 89.136002075128062
possibilities:
500.00000000000000 2 0 2
1 1333.8179848699071 88.410050481998894
1000.0000000000000 8 0 8
1 1349.9248746869566 77.056659263309584
1000.0000000000000 8 0 8
1 1350.0758837197691 76.737541272592622
1125.0000000000000 8 0 8
1 1362.5260375860887 73.836630198657389
1125.0000000000000 6 2 8
1 1292.4102425792537 95.927885458374206
1250.0000000000000 4 4 8
1 1317.8503917941587 83.222382616085298
1250.0000000000000 4 4 8
1 1317.9396712757371 83.734564496724957
1375.0000000000000 0 8 8
1 1279.5330807160233 79.235749480103848
1375.0000000000000 4 4 8
1 1405.0077840364709 87.126208897104405
1500.0000000000000 4 4 8
1 1354.4618386076038 90.268112226468261
1500.0000000000000 2 6 8
1 1301.7372105768889 75.794583367165188
1625.0000000000000 2 6 8
1 1335.1221901701504 87.079180016368284
1625.0000000000000 3 5 8
1 1361.1947956003430 101.40227166537893
1750.0000000000000 2 6 8
1 1339.5207264107050 92.209576331922193
1750.0000000000000 1 7 8
1 1321.0409633360746 77.400321687630523
1875.0000000000000 0 8 8
1 1325.0877556721116 78.841630890303847
1875.0000000000000 1 7 8
1 1341.8710049405433 97.046765239673576
2000.0000000000000 0 2 2
1 1331.3672737371885 85.383407127455229
750.00000000000000 4 0 4
1 1337.0911719481817 84.295257354953804
1062.5000000000000 4 0 4
1 1355.4785839528877 75.031925508511435
1187.5000000000000 3 1 4
1 1340.2279132776148 80.115132211775958
1312.5000000000000 1 3 4
1 1296.8320393172626 83.743707061432019
1437.5000000000000 1 3 4
1 1318.8039691394206 81.087873169665130
1562.5000000000000 1 3 4
1 1331.7821870726680 84.309302567332551
1687.5000000000000 1 3 4
1 1337.5821004892891 89.591789012367244
1812.5000000000000 0 4 4
1 1323.1026962671199 77.819247088898962
1937.5000000000000 0 4 4
1 1326.1404703353373 78.821388597495741
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 8 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1125, 1125, 8
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1400 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -2026.108230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1500 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -2177.909450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1600 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -3728.859080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1700 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -52.296510
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.out
Collected 38 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 20
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 7 | 1 | 8
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 2 | 2 | 4
1625 | 1 | 3 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1329.58 K
Uncertainty = 82.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1330.0627661601786 83.394682062294407
500 1 0 1
1000 4 0 4
1125 7 1 8
1250 2 2 4
1375 0 4 4
1500 2 2 4
1625 1 3 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
current fit
1 1330.0627661601786 83.394682062294407
possibilities:
current fit
1 1329.8053637611526 83.465434939659346
possibilities:
500.00000000000000 2 0 2
1 1330.0036708708221 83.152124266813146
1000.0000000000000 8 0 8
1 1341.7541407040214 74.950789299437389
1000.0000000000000 7 1 8
1 1315.0255929176433 88.610443019540696
1125.0000000000000 14 2 16
1 1347.9927713645354 72.737957849122793
1125.0000000000000 12 4 16
1 1303.8590819773628 82.482849012315242
1250.0000000000000 4 4 8
1 1317.7552188117390 78.701311330564337
1250.0000000000000 3 5 8
1 1288.8662929203572 79.298181597390268
1375.0000000000000 0 8 8
1 1282.5547608213869 70.752738726350131
1375.0000000000000 4 4 8
1 1397.3849989190842 89.728983081745355
1500.0000000000000 4 4 8
1 1350.2006909920647 85.509383867941580
1500.0000000000000 2 6 8
1 1298.7706439314591 69.176625873908037
1625.0000000000000 2 6 8
1 1331.5007195396913 80.656791804776503
1625.0000000000000 3 5 8
1 1359.8764817113458 94.835333205575509
1750.0000000000000 2 6 8
1 1337.0376947824452 85.071698604862192
1750.0000000000000 1 7 8
1 1314.5154224508487 70.934784642990181
1875.0000000000000 0 8 8
1 1318.3720804976963 72.551401871248487
1875.0000000000000 1 7 8
1 1340.8841621688778 88.986406294715366
2000.0000000000000 0 2 2
1 1326.5679250128148 79.879194169660849
750.00000000000000 4 0 4
1 1332.1115843548398 80.070763348481876
1062.5000000000000 3 1 4
1 1321.2653467763530 83.463820679736060
1187.5000000000000 2 2 4
1 1308.1235703072614 81.312699123480712
1312.5000000000000 1 3 4
1 1299.0783072066320 75.903535847798040
1437.5000000000000 1 3 4
1 1315.9766411626363 74.925078774413308
1562.5000000000000 1 3 4
1 1327.7185217000429 78.064028211499306
1687.5000000000000 1 3 4
1 1335.1364689421939 82.254801286128156
1812.5000000000000 0 4 4
1 1316.1624030750659 71.865908829112385
1937.5000000000000 0 4 4
1 1319.6522528218172 72.789558913393762
=== Find next job to run ===
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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 8 MD duplicate(s) at 1500.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1500, 1500, 8
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1400 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 3737.370350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1500 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 3942.560208
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1600 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 6892.485390
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -10522.308330
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -2032.807540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1700 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 268.526930
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.out
Collected 42 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 24
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 7 | 1 | 8
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 2 | 6 | 8
1625 | 1 | 3 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1298.90 K
Uncertainty = 69.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1298.2254389782331 68.926427760548492
500 1 0 1
1000 4 0 4
1125 7 1 8
1250 2 2 4
1375 0 4 4
1500 2 6 8
1625 1 3 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
current fit
1 1298.2254389782331 68.926427760548492
possibilities:
current fit
1 1298.6663464001278 69.129282181750483
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 -7.733458 0.127247 987.650831 19.774598 853.378924 0.00000013 up 6.350e-09 P1 (1)
1000/2 -7.736931 0.130245 1010.919137 19.763594 1505.535920 -0.00000056 down 7.530e-08 P1 (1)
1000/3 -7.734957 0.128434 996.868440 19.759584 851.781820 -0.00000036 down 3.530e-08 P1 (1)
1000/4 -7.736038 0.129433 1004.622585 19.733846 2230.019712 -0.00000029 down 7.820e-08 P1 (1)
1125/1 -7.654983 0.146045 1133.556660 20.518037 -67.528330 -0.00000670 down 1.160e-06 P1 (1)
1125/2 -7.592729 0.145823 1131.835080 21.567909 -1971.411017 -0.00000396 down 7.570e-07 P1 (1)
1125/3 -7.590964 0.145845 1132.004435 21.919229 -5213.388580 -0.00000379 down 8.590e-08 P1 (1)
1125/4 -7.596083 0.145391 1128.484140 21.799285 -7207.978675 -0.00000665 down 4.000e-07 P1 (1)
1125/5 -7.611392 0.149183 1157.911760 22.119363 -9710.720305 -0.00000811 down 3.630e-06 P1 (1)
1125/6 -7.527427 0.145074 1126.019075 22.699285 -6322.286562 -0.00000262 down 2.940e-06 P1 (1)
1125/7 -7.544093 0.146267 1135.282890 22.042576 -6761.031544 -0.00000387 down 4.940e-07 P1 (1)
1125/8 -7.559483 0.144730 1123.353820 22.296411 -7028.847705 -0.00000757 down 2.650e-06 P1 (1)
1250/1 -7.574570 0.161104 1250.439980 22.211217 -6444.237713 -0.00000620 down 1.550e-06 P1 (1)
1250/2 -7.584623 0.161543 1253.850765 21.686842 -2395.948654 -0.00000695 down 3.070e-06 P1 (1)
1250/3 -7.539399 0.162033 1257.654565 22.308367 -7131.797040 -0.00000677 down 5.530e-06 P1 (1)
1250/4 -7.530253 0.162869 1264.143085 22.157735 -4083.722392 -0.00000555 down 1.450e-06 P1 (1)
1375/1 -7.472794 0.177804 1380.063375 22.773763 -8174.293950 -0.00000823 down 8.010e-06 P1 (1)
1375/2 -7.470113 0.178573 1386.032330 22.756975 -2609.611400 -0.00000486 down 6.520e-06 P1 (1)
1375/3 -7.440145 0.176862 1372.748805 23.134073 -2109.212159 -0.00000490 down 3.930e-06 P1 (1)
1375/4 -7.448906 0.178101 1382.364415 23.045661 -1862.132513 -0.00000702 down 8.350e-06 P1 (1)
1500/1 -7.417580 0.192273 1492.368320 23.078325 -3031.033057 -0.00000089 down 1.450e-06 P1 (1)
1500/2 -7.444753 0.195398 1516.621165 22.890053 -3257.094122 -0.00000681 down 1.170e-06 P1 (1)
1500/3 -7.434905 0.195103 1514.328010 22.820177 -999.548327 -0.00000800 down 6.410e-06 P1 (1)
1500/4 -7.420417 0.192727 1495.892100 23.023546 -788.364975 -0.00000587 down 1.030e-05 P1 (1)
1500/5 -7.408434 0.190477 1478.422565 23.206886 -420.732780 -0.00001098 down 8.280e-06 P1 (1)
1500/6 -7.391381 0.193939 1505.297740 23.143127 194.907566 -0.00000339 down 7.420e-06 P1 (1)
1500/7 -7.427551 0.192938 1497.525400 23.020551 -3887.175400 -0.00001085 down 6.420e-06 P1 (1)
1500/8 -7.415420 0.193985 1505.657335 23.187506 -5724.514300 -0.00000466 down 4.520e-06 P1 (1)
1625/1 -7.410711 0.213274 1655.368160 23.186360 -189.543436 -0.00000663 down 1.350e-06 P1 (1)
1625/2 -7.406029 0.207658 1611.776975 23.305606 -2420.784276 -0.00001105 down 8.860e-06 P1 (1)
1625/3 -7.386873 0.212090 1646.181210 23.419073 -2594.480748 -0.00001193 down 1.600e-05 P1 (1)
1625/4 -7.389038 0.209199 1623.741885 23.262217 -3750.227775 -0.00000206 down 7.080e-06 P1 (1)
1750/1 -7.363999 0.227894 1768.842435 23.123070 236.361528 -0.00000562 down 9.660e-06 P1 (1)
1750/2 -7.391963 0.226261 1756.168885 23.191101 -3679.980329 -0.00001048 down 1.670e-06 P1 (1)
1750/3 -7.339406 0.223768 1736.819760 23.551528 -8.938046 -0.00000616 down 1.460e-05 P1 (1)
1750/4 -7.342371 0.225458 1749.938200 23.399332 1264.052054 -0.00000391 down 1.010e-05 P1 (1)
1875/1 -7.322263 0.241040 1870.878025 23.527009 -450.728910 -0.00000009 down 1.070e-05 P1 (1)
1875/2 -7.301788 0.240269 1864.899555 23.739471 -1332.852483 -0.00000699 down 1.150e-05 P1 (1)
1875/3 -7.300098 0.243277 1888.242415 23.390344 4077.729152 -0.00000368 down 1.240e-05 P1 (1)
1875/4 -7.320687 0.244630 1898.747475 23.517601 467.404646 -0.00000529 down 1.350e-05 P1 (1)
2000/1 -7.291602 0.254907 1978.510445 23.796456 2504.257555 -0.00000690 down 7.160e-06 P1 (1)
500/1 -7.823616 0.063587 493.540089 19.538367 77.641243 0.00000020 up 4.730e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/summary.out
Collected 42 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 24
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 7 | 1 | 8
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 2 | 6 | 8
1625 | 1 | 3 | 4
1750 | 1 | 3 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1298.46 K
Uncertainty = 69.50 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/f5f58133-805a-4200-9ad6-717d069d7572/WS2/Dir_lammps/cost_table.out
Collected 104 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 42
Total log files (incl. subruns) = 104
Total wall time = 4:07:16
Total seconds = 14836
Total GPU hours = 4.12
====================================
W1 S2 1.0 3.1538589400000001 0.0400967400000000 5.9623987400000003 1.5110809300000001 2.7685865000000001 5.9623987400000003 0.0665969200000000 0.0400967400000000 6.7448199799999999 W S 1 2 direct 0.0006678700000000 0.0006678700000000 0.0006678700000000 W 0.4141123200000000 0.4141123200000000 0.4141123200000000 S 0.2539198100000000 0.2539198100000000 0.2539198100000000 S
No output files have been received yet.