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:
0.0000000000000000 0.0000000000000000 14.660739899999999
11.441085660000001 7.6273904400000001 0.0000000000000000
-7.6273904400000001 11.441085660000001 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.661 13.750 13.750 90.000 90.000 90.000
In UNIT-cell, number of atoms: 2 2 total: 4
Inverse Matrix is:
0.0000000000000000 6.0510664187063898E-002 -4.0340442791375934E-002
-0.0000000000000000 4.0340442791375934E-002 6.0510664187063898E-002
6.8209381437835906E-002 -0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 78 78 total: 156
POSCAR_STRCT atoms = 156
Accepted radius = 14 with 156 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps
['Sn', 'O']
elements: ['Sn', 'O']
counts: [78, 78]
solid atom IDs: 1:156
liquid atom IDs: 157:312
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 = 30316.074000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 16528.510900
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 7274.567698
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -151.231890
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 = 5570.975970
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 5205.346770
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = -1781.625160
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 3781.102260
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 12222.054830
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 5720.204700
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 60.886430
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7597.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7603.9875300958338
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
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: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 614.719060
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7616.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7594.3101033655357
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
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: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -3967.733600
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 0 | 1 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1014.72 K
Uncertainty = 3502.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1014.7184720000000 3503.2123676509727
500 1 0 1
1000 1 0 1
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 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -2767.610406
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -3768.442996
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -3603.031090
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -839.253249
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -1471.317210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -1891.201525
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 3 | 4
1125 | 1 | 3 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 896.06 K
Uncertainty = 2420.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 896.05620500000009 2419.2680274855038
500 1 0 1
1000 1 3 4
1125 1 3 4
1250 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
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: 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 = 2690.124390
Converged!
Now running full trajectory...
Completed!
==============================
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
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2538.025200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -60.227350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -2165.066290
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 1
Adaptive temp step = 100
750
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 1 | 3 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 603.16 K
Uncertainty = 255.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 603.70144953983640 256.11976981611537
500 1 0 1
750 0 1 1
1000 1 3 4
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 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: 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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2035.577299
Converged!
Now running full trajectory...
Completed!
==============================
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
625, 625, 1
Adaptive temp step = 100
625
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 887.7470915003485
STD_LMP = 54.282923902670106
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 = 887.7470915003485
STD_LMP = 54.282923902670106
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/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 1 | 3 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 691.18 K
Uncertainty = 213.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 690.22319770369666 213.70024852358375
500 1 0 1
625 1 0 1
750 0 1 1
1000 1 3 4
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 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 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2535.263530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1641.852000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 989.178536
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2919.086290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3986.527930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 6800.129816
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -1140.764580
Converged!
Now running full trajectory...
Completed!
==============================
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
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 2 | 2 | 4
1000 | 1 | 3 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 827.44 K
Uncertainty = 91.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 827.79473371777294 92.014091747023130
500 1 0 1
625 4 0 4
750 2 2 4
1000 1 3 4
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 827.79473371777294 92.014091747023130
possibilities:
current fit
1 827.67123454841214 91.286834037698611
possibilities:
500.00000000000000 2 0 2
1 831.95917251538719 87.086189630690555
625.00000000000000 8 0 8
1 853.39153882231017 75.123538057076473
625.00000000000000 6 2 8
1 768.92843170435015 115.72798329342622
750.00000000000000 4 4 8
1 805.06818363624166 83.301546697175709
75050.00000000000000 5 3 8
1 844.63715971729175 78.886066197024675
1000.0000000000000 2 6 8
1 823.72643728984679 83.547743529333019
1000.0000000000000 3 5 8
1 856.81749417942819 98.962215000549094
1125.0000000000000 2 6 8
1 832.85368732439815 91.115937407834167
1125.0000000000000 1 7 8
1 808.65350434396828 74.370790140916455
1250.0000000000000 0 8 8
1 814.91903700931744 76.064573333543080
1250.0000000000000 1 7 8
1 836.63883195140420 99.327688968629701
1500.0000000000000 0 2 2
1 824.98022427395836 85.844891348537118
1500.0000000000000 0 2 2
1 825.13986742832822 86.228079125136532
2000.0000000000000 0 2 2
1 826.26749143165068 87.806412161050631
562.50000000000000 4 0 4
1 844.44383085442632 77.288995629468587
687.50000000000000 3 1 4
1 828.34521752208855 81.277568840353595
875.00000000000000 1 3 4
1 801.42734823791204 79.097310421703426
1062.5000000000000 1 3 4
1 828.60581421742290 87.322955659180266
1187.5000000000000 0 4 4
1 812.74318597898798 75.178097319528689
1375.0000000000000 0 4 4
1 818.75479772853987 77.892001866790281
1750.0000000000000 0 4 4
1 823.52981555108840 79.789112620887636
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 2 MD duplicate(s) at 1500.0000000000000 K
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: 1.04
==============================
Iteration 1
Current scale = 1.0Pressure = -386.644248
Converged!
Now running full trajectory...
Completed!
==============================
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
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 4163.924760
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 2 | 2 | 4
875 | 1 | 0 | 1
1000 | 1 | 3 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 851.26 K
Uncertainty = 86.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 851.09889054069743 86.932824451825553
500 1 0 1
625 4 0 4
750 2 2 4
875 1 0 1
1000 1 3 4
1125 1 3 4
1250 0 4 4
1500 0 2 2
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
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: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -2137.817404
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 414.829650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 1290.063427
Converged!
Now running full trajectory...
Completed!
==============================
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
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/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 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 2 | 2 | 4
875 | 3 | 1 | 4
1000 | 1 | 3 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 873.64 K
Uncertainty = 81.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 873.99967215694551 82.228420190491207
500 1 0 1
625 4 0 4
750 2 2 4
875 3 1 4
1000 1 3 4
1125 1 3 4
1250 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 873.99967215694551 82.228420190491207
possibilities:
current fit
1 873.76758388837129 81.782352031958936
possibilities:
500.00000000000000 2 0 2
1 876.24686387505722 79.413841185277363
625.00000000000000 8 0 8
1 889.79231254895490 69.788005525599161
625.00000000000000 6 2 8
1 823.62980826481032 128.38755717261319
750.00000000000000 4 4 8
1 846.24356681123470 82.479205952242822
750.00000000000000 6 2 8
1 908.57148560826352 67.837851387691856
875.00000000000000 6 2 8
1 905.87845269210982 77.783789056898684
875.00000000000000 3 5 8
1 813.50719043866025 71.304957431526148
1000.0000000000000 2 6 8
1 864.66908970789666 73.805372979532365
1000.0000000000000 4 4 8
1 930.69442329583524 102.56950831442651
1125.0000000000000 2 6 8
1 875.11649842753752 79.402414159462623
1125.0000000000000 1 7 8
1 854.18425492265374 66.893902594755332
1250.0000000000000 0 8 8
1 860.94922179966363 68.255076919808928
1250.0000000000000 1 7 8
1 880.04418323747188 85.721533764149413
1500.0000000000000 0 4 4
1 869.60717552125152 75.030283078568317
1500.0000000000000 0 4 4
1 869.23255003692179 74.723382880884131
2000.0000000000000 0 2 2
1 872.25102514446621 78.908987366577861
562.50000000000000 4 0 4
1 883.89816199715585 71.976423687885543
687.50000000000000 3 1 4
1 867.46655131152625 79.153989856092380
812.50000000000000 2 2 4
1 860.67610114258002 76.338404700404340
937.50000000000000 2 2 4
1 885.17657365498121 78.299888647612192
1062.5000000000000 1 3 4
1 870.73372321741147 76.696359044022174
1187.5000000000000 0 4 4
1 857.52797886743804 67.714674429496810
1375.0000000000000 0 4 4
1 864.45150668238307 69.205001035336082
1750.0000000000000 0 4 4
1 868.62550623397840 72.076608701726670
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 8 MD duplicate(s) at 1125.0000000000000 K
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
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1125, 1125, 8
Adapaptive temp step = 100
1125
Start running job (temp, id) 1125 1400 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -1733.945280
Converged!
Now running full trajectory..Completed!
==============================
Start running job (temp, id) 1125 1500 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -1718.230480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1600 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -340.868315
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1700 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -4073.031344
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/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 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 2 | 2 | 4
875 | 3 | 1 | 4
1000 | 1 | 3 | 4
1125 | 1 | 7 | 8
1250 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 854.29 K
Uncertainty = 66.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 854.37555650716604 66.904149323771449
500 1 0 1
625 4 0 4
750 2 2 4
875 3 1 4
1000 1 3 4
1125 1 7 8
1250 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 854.37555650716604 66.904149323771449
possibilities:
current fit
1 853.92318852780522 66.793094176800906
possibilities:
500.00000000000000 2 0 2
1 855.77566222437883 64.978175763073196
625.00000000000000 8 0 8
1 869.36851094581152 57.803582439767609
625.00000000000000 6 2 8
1 789.11225642789191 80.357120468835248
750.00000000000000 4 4 8
1 827.17912919443245 63.722762234249579
750.00000000000000 6 2 8
1 887.41224899054828 54.056778320015475
875.00000000000000 6 2 8
1 884.20554453622117 59.974243490226534
875.00000000000000 3 5 8
1 806.65413210363749 61.757931324329427
1000.0000000000000 2 6 8
1 851.66680924483865 63.684998853887670
1000.0000000000000 3 5 8
1 872.73192383997275 67.672992416290825
1125.0000000000000 2 14 16
1 849.39241953064231 62.500612682937188
1125.0000000000000 2 14 16
1 849.21336302165957 62.455031604155764
1250.0000000000000 0 8 8
1 849.06512599978089 61.134237745670895
1250.0000000000000 0 8 8
1 849.29167587984909 61.251235334226713
1500.0000000000000 0 4 4
1 853.46158553858379 64.296010917568580
1500.0000000000000 0 4 4
1 853.09608058892593 64.289638333531173
2000.0000000000000 0 2 2
1 853.74150079617959 66.019005676469035
562.50000000000000 4 0 4
1 863.48004680721465 59.911752773803784
687.50000000000000 3 1 4
1 843.71657043936091 62.208622724521938
812.50000000000000 2 2 4
1 843.31808334572213 60.673144412879694
937.50000000000000 2 2 4
1 867.40645461285385 63.611844765295210
1062.5000000000000 1 3 4
1 855.70363682643983 65.893660595776240
1187.5000000000000 0 4 4
1 847.47243511827992 60.897396588024250
1375.0000000000000 0 4 4
1 851.14014296686753 62.157762426810017
1750.0000000000000 0 4 4
1 853.74094110809949 63.077350630550704
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 8 MD duplicate(s) at 750.00000000000000 K
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
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
750, 750, 8
Adaptive temp step = 100
750
Start running job (temp, id) 750 1400 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -1891.716710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1500 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -2334.067232
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1600 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 18.417740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1700 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -1806.262730
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out
Collected 36 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 20
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 6 | 2 | 8
875 | 3 | 1 | 4
1000 | 1 | 3 | 4
1125 | 1 | 7 | 8
1250 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 887.41 K
Uncertainty = 54.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 887.38485485145452 54.225520576283678
500 1 0 1
625 4 0 4
750 6 2 8
875 3 1 4
1000 1 3 4
1125 1 7 8
1250 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 887.38485485145452 54.225520576283678
possibilities:
current fit
1 887.39141030480323 54.322574521587619
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 -5.531071 0.129829 1007.628514 22.026659 1878.254930 -0.00000023 down 2.790e-06 P1 (1)
1000/2 -5.516713 0.129462 1004.779174 21.980365 606.006240 -0.00000089 down 4.490e-06 P1 (1)
1000/3 -5.516442 0.128546 997.672274 22.132047 4520.038493 -0.00000178 down 6.900e-06 P1 (1)
1000/4 -5.520742 0.129157 1002.412707 22.069194 832.767190 -0.00000229 down 1.200e-05 P1 (1)
1125/1 -5.481890 0.144048 1117.986095 22.696846 5791.039681 -0.00000145 down 8.620e-06 P1 (1)
1125/2 -5.487907 0.142625 1106.941755 22.777120 4079.849295 -0.00000020 down 6.490e-06 P1 (1)
1125/3 -5.500930 0.143870 1116.604085 22.852479 3719.048750 -0.00000308 down 1.490e-06 P1 (1)
1125/4 -5.478172 0.143963 1117.324350 22.559567 3319.305148 0.00000026 up 7.380e-06 P1 (1)
1125/5 -5.476516 0.143604 1114.537475 23.146501 3547.124504 -0.00000180 down 1.090e-05 P1 (1)
1125/6 -5.484394 0.145047 1125.738570 22.577882 3094.609935 -0.00000179 down 1.540e-05 P1 (1)
1125/7 -5.489971 0.145634 1130.298005 22.461474 2684.538899 -0.00000326 down 7.100e-06 P1 (1)
1125/8 -5.484445 0.145114 1126.261875 22.521809 4684.663045 -0.00000034 down 3.610e-06 P1 (1)
1250/1 -5.452614 0.161274 1251.684815 23.362146 4252.055700 -0.00000123 down 1.910e-05 P1 (1)
1250/2 -5.454325 0.160797 1247.976830 23.193675 4424.703109 -0.00000153 down 8.980e-06 P1 (1)
1250/3 -5.454462 0.160607 1246.503625 23.228831 7066.015333 -0.00000015 down 1.840e-05 P1 (1)
1250/4 -5.455214 0.160754 1247.644670 23.189999 4753.998128 -0.00000079 down 1.290e-05 P1 (1)
1500/1 -5.378222 0.190159 1475.861555 23.737797 8580.639150 0.00000306 up 3.040e-05 P1 (1)
1500/2 -5.378159 0.192485 1493.914390 23.524066 6790.106720 0.00000336 up 4.230e-05 P1 (1)
2000/1 -5.263217 0.255575 1983.570055 24.622842 7215.589940 0.00000096 up 9.350e-05 P1 (1)
500/1 -5.637722 0.064987 504.378731 20.258284 -1124.282049 -0.00000219 down 6.660e-07 P1 (1)
625/1 -5.597126 0.080033 621.156301 21.287300 -1968.343155 -0.00000051 down 8.130e-07 P1 (1)
625/2 -5.598671 0.080922 628.056254 20.877631 -1085.132364 -0.00000104 down 2.680e-06 P1 (1)
625/3 -5.602666 0.079966 620.631028 21.017688 -2135.605213 0.00000018 up 1.540e-07 P1 (1)
625/4 -5.597822 0.081136 629.715115 20.935660 -2227.418179 -0.00000055 down 4.270e-07 P1 (1)
750/1 -5.582725 0.097422 756.115522 21.305174 -1126.717609 -0.00000156 down 3.670e-06 P1 (1)
750/2 -5.579564 0.097598 757.481511 21.228942 -698.110450 -0.00000133 down 8.660e-07 P1 (1)
750/3 -5.580723 0.096491 748.889767 21.140667 -3827.401764 -0.00000008 down 3.590e-07 P1 (1)
750/4 -5.580832 0.096536 749.236956 21.108687 -1387.116053 -0.00000182 down 3.480e-06 P1 (1)
750/5 -5.577312 0.096250 747.019667 21.465052 -1694.524705 -0.00000120 down 1.630e-06 P1 (1)
750/6 -5.580330 0.096998 752.823727 21.178379 -1501.474899 -0.00000089 down 1.200e-06 P1 (1)
750/7 -5.570487 0.098443 764.033662 21.133904 -423.415432 -0.00000044 down 1.360e-06 P1 (1)
750/8 -5.569763 0.096429 748.407048 21.238494 -36.867391 -0.00000140 down 6.620e-07 P1 (1)
875/1 -5.555173 0.113002 877.033983 21.450428 553.961447 -0.00000159 down 5.690e-07 P1 (1)
875/2 -5.548131 0.111308 863.882407 21.990656 -121.373908 -0.00000063 down 1.370e-06 P1 (1)
875/3 -5.545035 0.112671 874.465912 21.854925 -1264.068360 -0.00000090 down 1.310e-07 P1 (1)
875/4 -5.547283 0.111511 865.463473 22.101269 695.824449 -0.00000170 down 3.830e-06 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out
Collected 36 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 20
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 6 | 2 | 8
875 | 3 | 1 | 4
1000 | 1 | 3 | 4
1125 | 1 | 7 | 8
1250 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 887.75 K
Uncertainty = 54.28 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/cost_table.out
Collected 80 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 36
Total log files (incl. subruns) = 80
Total wall time = 3:25:15
Total seconds = 12315
Total GPU hours = 3.42
====================================
Sn2 O2 1.0 3.8136952200000001 -0.0000000000000000 -0.0000000000000000 0.0000000000000000 3.8136952200000001 -0.0000000000000000 0.0000000000000000 0.0000000000000000 4.8869132999999998 Sn O 2 2 direct 0.7500000000000000 0.7500000000000000 0.2353738600000000 Sn 0.2500000000000000 0.2500000000000000 0.7646261400000000 Sn 0.2500000000000000 0.7500000000000000 -0.0000000000000000 O 0.7500000000000000 0.2500000000000000 -0.0000000000000000 O
No output files have been received yet.