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 = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -11.400000000000000
0.0000000000000000 11.400000000000000 0.0000000000000000
11.400000000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.400 11.400 11.400 90.000 90.000 90.000
In UNIT-cell, number of atoms: 24 8 32 total: 64
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 8.7719298245614030E-002
0.0000000000000000 8.7719298245614030E-002 -0.0000000000000000
-8.7719298245614030E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 24 8 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps
['K', 'Li', 'Cl']
elements: ['K', 'Li', 'Cl']
counts: [24, 8, 32]
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 = 47233.598600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 39571.945300
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 32086.325700
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 26729.844400
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 21642.456100
New scale = 1.05
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 25092.005500
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 20964.589300
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 16448.675200
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 13284.278880
New scale = 1.09
==============================
Iteration 5
Current scale = 1.09
Pressure = 9675.304900
New scale = 1.1
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 14813.247100
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 12485.061520
New scale = 1.12
==============================
Iteration 3
Current scale = 1.12
Pressure = 10503.041650
New scale = 1.1300000000000001
==============================
Iteration 4
Current scale = 1.1300000000000001
Pressure = 8272.038760
New scale = 1.1400000000000001
==============================
Iteration 5
Current scale = 1.1400000000000001
Pressure = 6843.363970
New scale = 1.15
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.15
==============================
Iteration 1
Current scale = 1.15
Pressure = 8990.994480
New scale = 1.15
==============================
Iteration 2
Current scale = 1.15
Pressure = 9590.526730
New scale = 1.15
==============================
Iteration 3
Current scale = 1.15
Pressure = 9468.354830
New scale = 1.15
==============================
Iteration 4
Current scale = 1.15
Pressure = 10314.980390
New scale = 1.15
==============================
Iteration 5
Current scale = 1.15
Pressure = 8976.422690
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 0.00 K
Uncertainty = 2291.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2287.5671221094435
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 250.0 K
250, 250, 1
Adaptive temp step = 100
250
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 11894.987980
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 7914.706539
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 4458.287850
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 252.43 K
Uncertainty = 2086.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2085.6926781985953
250 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 375.00000000000000 K
375, 375, 1
Adaptive temp step = 100
375
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 5935.353310
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 2819.406950
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/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
---------------------------------------------
250 | 1 | 0 | 1
375 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 377.56 K
Uncertainty = 1737.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 377.55775199999999 1742.3543615959429
250 1 0 1
375 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3746.233370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 4011.464110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 4620.327190
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 16641.162100
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 12977.834510
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 9028.257607
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 6280.348760
New scale = 1.09
==============================
Iteration 5
Current scale = 1.09
Pressure = 3093.553350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 2891.102450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 3421.777220
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 2 | 2 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 501.54 K
Uncertainty = 977.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 501.53704462625001 976.14987414819780
250 1 0 1
375 4 0 4
500 2 2 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 1 MD duplicate(s) at 750.00000000000000 K
next job: 1 MD duplicate(s) at 750.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 6401.066390
New scale = 1.1
==============================
Iteration 2
Current scale = 1.1
Pressure = 3903.552590
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 1
Adaptive temp step = 100
750
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 2 | 2 | 4
750 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 589.94 K
Uncertainty = 1669.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 589.93973574999995 1668.2487286721935
250 1 0 1
375 4 0 4
500 2 2 4
750 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 1 MD duplicate(s) at 625.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 2510.048990
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 6664.230650
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 3874.819600
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 1
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 2 | 2 | 4
625 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 617.34 K
Uncertainty = 1686.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 617.34289324999997 1689.2831430430028
250 1 0 1
375 4 0 4
500 2 2 4
625 1 0 1
750 1 0 1
875 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 2288.256630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 1989.987280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 3363.248870
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: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 3963.750720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 4469.521990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 4592.210210
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 4276.249640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 4236.112240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 3032.436090
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 2 | 2 | 4
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 697.82 K
Uncertainty = 1083.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 697.82399933749991 1084.5928636449141
250 1 0 1
375 4 0 4
500 2 2 4
625 4 0 4
750 3 1 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 697.82399933749991 1084.5928636449141
possibilities:
current fit
1 697.82399933749991 1079.0734422635451
possibilities:
250.00000000000000 2 0 2
1 696.14807924000002 1010.4675922511900
375.00000000000000 8 0 8
1 700.88942604625004 810.02711193999392
375.00000000000000 6 2 8
1 637.85277000000008 1338.2017826114393
500.00000000000000 4 4 8
1 654.55064725000011 1195.8402235193878
500.00000000000000 6 2 8
1 712.54597007999996 846.04977766785612
625.00000000000000 8 0 8
1 748.57139451875003 1002.8063586772791
625.00000000000000 5 3 8
1 648.33634719199995 829.08547017805176
750.00000000000000 6 2 8
1 747.40317955000000 1082.4124732190542
750.00000000000000 4 4 8
1 673.01043631550010 720.33043776698048
875.00000000000000 0 8 8
1 694.39800960921332 115.67706478901324
875.00000000000000 3 5 8
1 774.01085000000000 1468.7480532966688
1000.0000000000000 0 2 2
1 689.50122937499987 896.81666253893923
1000.0000000000000 0 2 2
1 689.50122937499987 897.96792342356650
1500.0000000000000 0 2 2
1 691.72155448000012 887.00902058312806
1500.0000000000000 0 2 2
1 691.72155448000012 893.60587085321129
2000.0000000000000 0 2 2
1 693.43244204250004 894.44515806764730
312.50000000000000 4 0 4
1 696.84910287250000 838.14893067154333
437.50000000000000 3 1 4
1 674.26070262500002 1003.7529814345369
562.50000000000000 3 1 4
1 698.65309482399994 906.43828502925555
687.50000000000000 3 1 4
1 729.05452199999991 988.63217504948204
812.50000000000000 1 3 4
1 683.82741284799999 720.20637349223807
937.50000000000000 0 4 4
1 698.82983942799103 111.81884501420475
1250.0000000000000 0 4 4
1 715.30498783537280 115.28746533191530
1750.0000000000000 0 4 4
1 729.37357656287213 127.09360063816835
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 937.50000000000000 K
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
937, 937, 4
Adaptive temp step = 100
937
Start running job (temp, id) 937 1000 ...
Using closest available scale or default: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 4343.075450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 937 1100 ...
Using scale from current temperature folder: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 4070.448710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 937 1200 ...
Using scale from current temperature folder: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 4766.264030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 937 1300 ...
Using scale from current temperature folder: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 5689.586040
New scale = 1.12
==============================
Iteration 2
Current scale = 1.12
Pressure = 3315.433130
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 2 | 2 | 4
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 0 | 4 | 4
937 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 697.98 K
Uncertainty = 111.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 698.78482836399837 112.83772877485599
250 1 0 1
375 4 0 4
500 2 2 4
625 4 0 4
750 3 1 4
875 0 4 4
937 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 698.78482836399837 112.83772877485599
possibilities:
current fit
1 697.93640869199010 112.15721156587379
possibilities:
250.00000000000000 2 0 2
1 697.25799685346988 107.38993396815127
375.00000000000000 8 0 8
1 698.48307105815354 90.012409571870464
375.00000000000000 6 2 8
1 589.40317224999990 1268.9538385412059
500.00000000000000 4 4 8
1 689.86874320768356 183.41130622459593
500.00000000000000 6 2 8
1 713.25539604842572 85.809810035868495
625.00000000000000 8 0 8
1 752.59772546578279 114.51410665884895
625.00000000000000 5 3 8
1 648.07286176239631 89.653121855014490
750.00000000000000 6 2 8
1 868.14799156504853 476.50772175584046
750.00000000000000 4 4 8
1 668.96871018438185 80.972574551808933
875.00000000000000 0 8 8
1 655.14547155707885 67.908809506948685
875.00000000000000 3 5 8
1 720.25515407499995 767.28041726416234
937.00000000000000 0 8 8
1 659.81276483205977 68.390901333755693
937.00000000000000 0 8 8
1 659.98582877180320 68.012018782673607
1000.0000000000000 0 2 2
1 683.36951927304744 89.905846754769911
1000.0000000000000 0 2 2
1 683.32343409044893 89.899394284280802
1500.0000000000000 0 2 2
1 687.34674965586930 92.491187409613360
1500.0000000000000 0 2 2
1 687.37231982490789 91.993657479333990
2000.0000000000000 0 2 2
1 689.03370070684252 93.577146369918964
312.50000000000000 4 0 4
1 696.13077863676017 95.274483195476691
437.50000000000000 3 1 4
1 702.05204215433503 159.82370836627112
562.50000000000000 3 1 4
1 704.95022796613409 107.01700210448413
687.50000000000000 3 1 4
1 744.47301591099199 139.70601055878456
812.50000000000000 1 3 4
1 677.51462363648136 82.866263560517424
906.00000000000000 0 4 4
1 657.90521370876354 68.066934067939087
968.50000000000000 0 4 4
1 661.71064314838463 69.162109459329102
1250.0000000000000 0 4 4
1 671.92120206764605 72.287282314364475
1750.0000000000000 0 4 4
1 676.75808041455093 75.856403326721690
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 2 MD duplicate(s) at 1000.0000000000000 K
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 2
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 7001.435700
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 5226.612370
New scale = 1.12
==============================
Iteration 3
Current scale = 1.12
Pressure = 3034.546522
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 2 | 2 | 4
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 0 | 4 | 4
937 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 682.71 K
Uncertainty = 89.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 683.51795187286700 89.911908753835178
250 1 0 1
375 4 0 4
500 2 2 4
625 4 0 4
750 3 1 4
875 0 4 4
937 0 4 4
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 683.51795187286700 89.911908753835178
possibilities:
current fit
1 683.25986449578647 89.639849359983970
possibilities:
250.00000000000000 2 0 2
1 683.56483696911994 88.091566170607180
375.00000000000000 8 0 8
1 688.10162730165484 78.032524186958398
375.00000000000000 6 2 8
1 579.66973450000000 987.63173140739968
500.00000000000000 4 4 8
1 652.97327682934974 110.53476337821589
500.00000000000000 6 2 8
1 702.87599609133213 73.915505753011544
625.00000000000000 8 0 8
1 733.62272897547666 86.001060709631659
625.00000000000000 5 3 8
1 639.31393508560393 77.317913038665097
750.00000000000000 6 2 8
1 741.03387573911039 123.89922502479553
750.00000000000000 4 4 8
1 662.62048117969653 73.150351516830924
875.00000000000000 0 8 8
1 652.17547445893092 65.045243422349515
875.00000000000000 3 5 8
1 713.99358998750006 598.90733419945354
937.00000000000000 0 8 8
1 656.94859397285779 65.453260355000182
937.00000000000000 0 8 8
1 656.35539476093004 65.657792504855834
1000.0000000000000 0 4 4
1 667.91553950494688 73.304586486646826
1000.0000000000000 0 4 4
1 668.81575106571586 73.350289423445687
1500.0000000000000 0 2 2
1 677.29124109792008 80.889493834705036
1500.0000000000000 0 2 2
1 678.14155623359545 81.070296054791726
2000.0000000000000 0 2 2
1 678.58817811381778 81.833349734369591
312.50000000000000 4 0 4
1 684.39775513762129 81.888496931349067
437.50000000000000 3 1 4
1 672.38604467919868 108.24642018682114
562.50000000000000 3 1 4
1 689.54015037022634 84.583529149953364
687.50000000000000 3 1 4
1 720.31311155478227 96.776473202026082
812.50000000000000 1 3 4
1 670.47467300806159 75.038457333795421
906.00000000000000 0 4 4
1 654.67814493269327 65.324766736184273
968.50000000000000 0 4 4
1 658.54212728075333 65.946448414782452
1250.0000000000000 0 4 4
1 666.88574461405267 68.642024358042235
1750.0000000000000 0 4 4
1 671.93843336374630 71.768895854289951
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 2 MD duplicate(s) at 1500.0000000000000 K
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.15
==============================
Iteration 1
Current scale = 1.15
Pressure = 5707.613350
New scale = 1.15
==============================
Iteration 2
Current scale = 1.15
Pressure = 5750.518960
New scale = 1.15
==============================
Iteration 3
Current scale = 1.15
Pressure = 5658.132110
New scale = 1.15
==============================
Iteration 4
Current scale = 1.15
Pressure = 5680.425010
New scale = 1.15
==============================
Iteration 5
Current scale = 1.15
Pressure = 5708.571430
New scale = 1.15
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 16
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 2 | 2 | 4
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 0 | 4 | 4
937 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 677.84 K
Uncertainty = 80.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 677.39751033014556 80.937967772240626
250 1 0 1
375 4 0 4
500 2 2 4
625 4 0 4
750 3 1 4
875 0 4 4
937 0 4 4
1000 0 2 2
1500 0 2 2
2000 0 1 1
current fit
1 677.39751033014556 80.937967772240626
possibilities:
current fit
1 677.22078201006923 80.738798249734785
possibilities:
250.00000000000000 2 0 2
1 678.05213151796670 80.200829271107992
375.00000000000000 8 0 8
1 683.76651680607631 73.493424170154796
375.00000000000000 6 2 8
1 578.05387932375004 721.20013849789757
500.00000000000000 4 4 8
1 640.90648296687061 90.115718323752432
500.00000000000000 6 2 8
1 698.84900649282736 68.764730899250907
625.00000000000000 8 0 8
1 726.66747644305190 75.249228611114034
625.00000000000000 5 3 8
1 635.92990462524722 71.380119977037381
750.00000000000000 6 2 8
1 725.19056907392496 94.405072501899113
750.00000000000000 4 4 8
1 660.49810507143843 69.115437924344477
875.00000000000000 0 8 8
1 651.39628734926703 63.615842975897102
875.00000000000000 3 5 8
1 760.89569046440556 155.27790152580027
937.00000000000000 0 8 8
1 655.69972613963205 64.187433773111991
937.00000000000000 0 8 8
1 656.01625381519113 64.134849124742090
1000.0000000000000 0 4 4
1 666.35177382745485 70.557092843317534
1000.0000000000000 0 4 4
1 666.03988208426847 70.138885077135058
1500.0000000000000 0 4 4
1 672.16539852067990 72.718661185517476
1500.0000000000000 0 4 4
1 672.14945807716344 72.831482076806623
2000.0000000000000 0 2 2
1 675.00111547568770 76.716441529722502
312.50000000000000 4 0 4
1 681.04248833672386 76.196289820975494
437.50000000000000 3 1 4
1 661.61135306664278 90.858304975237502
562.50000000000000 3 1 4
1 682.97375744889041 74.840253971464179
687.50000000000000 3 1 4
1 711.90159396237266 82.167250808111731
812.50000000000000 1 3 4
1 668.07991364980796 71.139334963190464
906.00000000000000 0 4 4
1 653.63898336627199 64.079476433906791
968.50000000000000 0 4 4
1 657.87807380602055 64.505229135782585
1250.0000000000000 0 4 4
1 666.00118968289667 67.265876662878682
1750.0000000000000 0 4 4
1 670.28089402084606 69.911601144573055
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.12
==============================
Iteration 1
Current scale = 1.12
Pressure = 4395.550790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.12
==============================
Iteration 1
Current scale = 1.12
Pressure = 3348.530210
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 2 | 2 | 4
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 0 | 4 | 4
937 | 0 | 4 | 4
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 666.67 K
Uncertainty = 70.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 666.11516519667987 70.286486118077264
250 1 0 1
375 4 0 4
500 2 2 4
625 4 0 4
750 3 1 4
875 0 4 4
937 0 4 4
1000 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 666.11516519667987 70.286486118077264
possibilities:
current fit
1 665.42844436818359 70.322589684325621
possibilities:
250.00000000000000 2 0 2
1 666.55033224187525 70.304855812831647
375.00000000000000 8 0 8
1 673.13872447270762 64.926591738627579
375.00000000000000 6 2 8
1 602.00552171976233 119.23175353448337
500.00000000000000 4 4 8
1 625.36457402790199 72.664097685097602
500.00000000000000 6 2 8
1 688.51079777092320 60.385637301452391
625.00000000000000 8 0 8
1 713.52857925074841 62.327566920087527
625.00000000000000 5 3 8
1 628.47766612732482 63.517440267858440
750.00000000000000 6 2 8
1 707.41069444975699 74.247072633103627
750.00000000000000 4 4 8
1 654.19803338041959 63.114669139279620
875.00000000000000 0 8 8
1 647.70864890302698 60.320951422304596
875.00000000000000 3 5 8
1 720.46879930451485 95.048657362740414
937.00000000000000 0 8 8
1 651.84703479324480 60.885093176571388
937.00000000000000 0 8 8
1 651.58103929824460 60.735015756740495
1000.0000000000000 0 8 8
1 654.62665260160861 61.496694784157327
1000.0000000000000 0 8 8
1 654.73052738167792 61.442994367495096
1500.0000000000000 0 4 4
1 663.84243633142898 66.774850479946025
1500.0000000000000 0 4 4
1 663.72348393552193 66.698983890390409
2000.0000000000000 0 2 2
1 665.39502922571023 68.796291494959746
312.50000000000000 4 0 4
1 669.69922008699450 67.235044083966883
437.50000000000000 3 1 4
1 644.26017466167343 74.099492074437535
562.50000000000000 3 1 4
1 671.28536619562442 63.872925781177223
687.50000000000000 3 1 4
1 697.84713382734788 67.340764003652097
812.50000000000000 1 3 4
1 661.41529801590968 65.246895544490769
906.00000000000000 0 4 4
1 649.53036402709438 60.765783030859190
968.50000000000000 0 4 4
1 653.36261000071909 61.388391254081945
1250.0000000000000 0 4 4
1 660.13696267081161 63.422480500230172
1750.0000000000000 0 4 4
1 663.19959298799176 64.853025941717192
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 8 MD duplicate(s) at 875.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 8
Adaptive temp step = 100
875
Start running job (temp, id) 875 1400 ...
Using scale from current temperature folder: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 3251.793550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1500 ...
Using scale from current temperature folder: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 3987.764600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1600 ...
Using scale from current temperature folder: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 4355.654730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1700 ...
Using scale from current temperature folder: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 3086.716140
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.out
Collected 36 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 21
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 2 | 2 | 4
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 1 | 7 | 8
937 | 0 | 4 | 4
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 666.10 K
Uncertainty = 67.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 666.06145506918131 67.549878174699643
250 1 0 1
375 4 0 4
500 2 2 4
625 4 0 4
750 3 1 4
875 1 7 8
937 0 4 4
1000 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 666.06145506918131 67.549878174699643
possibilities:
current fit
1 666.00500879983144 67.326124600466159
possibilities:
250.00000000000000 2 0 2
1 666.51685643272322 67.092478075436702
375.00000000000000 8 0 8
1 674.13979974382755 62.224388077548127
375.00000000000000 6 2 8
1 587.65440996957591 96.109835186838097
500.00000000000000 4 4 8
1 624.71758107048038 69.133865814233957
500.00000000000000 6 2 8
1 689.10243679601047 57.056535256956103
625.00000000000000 8 0 8
1 711.07533356802548 57.379547847738806
625.00000000000000 5 3 8
1 629.53533718695132 62.112643582783676
750.00000000000000 6 2 8
1 702.06125257925225 68.137033548438453
750.00000000000000 4 4 8
1 655.41109441760068 62.338531978526326
875.00000000000000 2 14 16
1 652.46754042185205 59.777943010079177
875.00000000000000 6 10 16
1 723.34352876348748 85.480703560495016
937.00000000000000 0 8 8
1 654.63109832326131 60.617436643954704
937.00000000000000 0 8 8
1 654.51008777100731 60.757007858919621
1000.0000000000000 0 8 8
1 657.57803496202484 60.853251822834636
1000.0000000000000 0 8 8
1 657.46021303661701 61.072529344096324
1500.0000000000000 0 4 4
1 665.00610856908258 64.844552754713121
1500.0000000000000 0 4 4
1 664.89758125470746 64.521331791710324
2000.0000000000000 0 2 2
1 665.89778827974703 66.247532850056302
312.50000000000000 4 0 4
1 670.06375592852885 64.028631987705324
437.50000000000000 3 1 4
1 642.81920022436714 68.805261925528328
562.50000000000000 3 1 4
1 671.06147408878962 60.474379015670998
687.50000000000000 3 1 4
1 694.97910252668748 62.840912022672050
812.50000000000000 1 3 4
1 661.92655844849889 63.877960952109099
906.00000000000000 0 4 4
1 652.74828073556114 60.130517933435598
968.50000000000000 0 4 4
1 656.11545209396945 60.857963060956202
1250.0000000000000 0 4 4
1 662.47285715356509 62.289123385634561
1750.0000000000000 0 4 4
1 665.05104564563021 63.284451007671159
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 937.00000000000000 K
next job: 8 MD duplicate(s) at 500.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
937, 937, 4
Adaptive temp step = 100
937
500, 500, 8
Adaptive temp step = 100
500
Start running job (temp, id) 500 1400 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 3489.985044
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1500 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 2200.545828
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1600 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 2539.842570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1700 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 3341.704335
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.out
Collected 40 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 21
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 6 | 2 | 8
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 1 | 7 | 8
937 | 0 | 4 | 4
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 689.23 K
Uncertainty = 56.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 689.14951313354334 56.924947210385959
250 1 0 1
375 4 0 4
500 6 2 8
625 4 0 4
750 3 1 4
875 1 7 8
937 0 4 4
1000 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 689.14951313354334 56.924947210385959
possibilities:
current fit
1 689.33703144889012 57.346506466091526
possibilities:
250.00000000000000 2 0 2
1 688.98122724767882 57.096373656296734
375.00000000000000 8 0 8
1 691.55776259437403 55.394905100587081
375.00000000000000 7 1 8
1 660.41202523082961 69.724368232187345
500.00000000000000 12 4 16
1 668.58355510980334 55.726688398154401
500.00000000000000 14 2 16
1 708.63634475873437 49.207590393856826
625.00000000000000 8 0 8
1 721.17552920123717 51.521979420690123
625.00000000000000 6 2 8
1 676.80890207885523 52.551923581123781
750.00000000000000 6 2 8
1 718.99999879132088 57.462723906653139
750.00000000000000 4 4 8
1 677.84930995809043 51.836505981339307
875.00000000000000 2 14 16
1 675.78287702824196 49.529368709050125
875.00000000000000 6 10 16
1 744.72842713690875 70.315737239241528
937.00000000000000 0 8 8
1 677.10202127258583 51.141645633426819
937.00000000000000 0 8 8
1 676.97390978725741 50.879229946190193
1000.0000000000000 0 8 8
1 679.29747190861553 51.623281057460936
1000.0000000000000 0 8 8
1 679.90208675916676 51.831935891423136
1500.0000000000000 0 4 4
1 687.25300772721653 55.312543941382756
1500.0000000000000 0 4 4
1 687.27321593402326 55.276316530498207
2000.0000000000000 0 2 2
1 688.73019740847485 56.211566529194307
312.50000000000000 4 0 4
1 689.88223789400752 56.394324151478294
437.50000000000000 3 1 4
1 667.42170566148911 61.892078263659499
562.50000000000000 3 1 4
1 686.69096035091445 53.403942091075727
687.50000000000000 3 1 4
1 710.42608733401801 53.975230671446475
812.50000000000000 1 3 4
1 684.94496478124336 53.314711060835847
906.00000000000000 0 4 4
1 675.40998783164173 50.743301227505981
968.50000000000000 0 4 4
1 678.57307971120929 51.398488898907580
1250.0000000000000 0 4 4
1 684.57435669268193 53.256446906216780
1750.0000000000000 0 4 4
1 686.65765055200848 54.284119482302387
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 937.00000000000000 K
next job: 4 MD duplicate(s) at 906.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
937, 937, 4
Adaptive temp step = 100
937
906, 906, 4
Adaptive temp step = 100
906
Start running job (temp, id) 906 1000 ...
Using closest available scale or default: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 4230.608060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 906 1100 ...
Using scale from current temperature folder: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 3331.924170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 906 1200 ...
Using scale from current temperature folder: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 2845.319510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 906 1300 ...
Using scale from current temperature folder: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 3870.716080
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.out
Collected 44 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 25
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 6 | 2 | 8
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 1 | 7 | 8
906 | 0 | 4 | 4
937 | 0 | 4 | 4
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 675.34 K
Uncertainty = 50.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 675.23917471958907 50.668027835788905
250 1 0 1
375 4 0 4
500 6 2 8
625 4 0 4
750 3 1 4
875 1 7 8
906 0 4 4
937 0 4 4
1000 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 675.23917471958907 50.668027835788905
possibilities:
current fit
1 675.23747414262209 50.781235200379463
possibilities:
250.00000000000000 2 0 2
1 675.16390918872457 50.689813640422429
375.00000000000000 8 0 8
1 677.85138843025925 48.958113570931864
375.00000000000000 7 1 8
1 638.88793586430859 57.656988324346528
500.00000000000000 12 4 16
1 652.70407429689953 47.272450741221050
500.00000000000000 14 2 16
1 694.94921139352095 43.270358357533880
625.00000000000000 8 0 8
1 706.64923410243750 44.698601166932782
625.00000000000000 6 2 8
1 664.69413869570451 46.219694670151007
750.00000000000000 6 2 8
1 703.41760461402396 49.977618531439113
750.00000000000000 4 4 8
1 668.13836709451016 47.194676531340008
875.00000000000000 2 14 16
1 668.45655434931518 46.681715009726908
875.00000000000000 6 10 16
1 721.83762318572030 58.664441116540793
906.00000000000000 0 8 8
1 666.79017534326147 47.169604308051717
906.00000000000000 0 8 8
1 666.69655711666019 47.025542855458866
937.00000000000000 0 8 8
1 667.94826051103121 47.639278082753442
937.00000000000000 0 8 8
1 667.83375120166079 47.503606679156931
1000.0000000000000 0 8 8
1 670.05029304808909 47.962201674767648
1000.0000000000000 0 8 8
1 670.10597739943989 47.929102350395326
1500.0000000000000 0 4 4
1 674.71481023050546 49.964591205939236
1500.0000000000000 0 4 4
1 674.93409897209403 49.944927139018475
2000.0000000000000 0 2 2
1 675.26775512064501 50.458610183865446
312.50000000000000 4 0 4
1 675.93109700688103 50.127916131405755
437.50000000000000 3 1 4
1 650.26761310244001 52.617402990687971
562.50000000000000 3 1 4
1 672.73609785028782 46.498068127093582
687.50000000000000 3 1 4
1 696.20942863096150 46.952349446136587
812.50000000000000 1 3 4
1 674.07214522492643 48.401501058817281
890.50000000000000 0 4 4
1 665.66955539824266 47.045617422179916
921.50000000000000 0 4 4
1 667.27872396794942 47.339925347835049
968.50000000000000 0 4 4
1 669.13837399588408 47.949610203933339
1250.0000000000000 0 4 4
1 673.62636379728917 48.745868017446448
1750.0000000000000 0 4 4
1 675.07533424160897 49.710284503830145
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 906.00000000000000 K
next job: 8 MD duplicate(s) at 625.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
906, 906, 4
Adaptive temp step = 100
906
625, 625, 8
Adaptive temp step = 100
625
Start running job (temp, id) 625 1400 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 2285.466410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1500 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 2354.672420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1600 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 2595.295122
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1700 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 2722.744236
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.out
Collected 48 folders
Wrote phase_pred.csv
Label counts:
solid = 22
liquid = 26
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 6 | 2 | 8
625 | 7 | 1 | 8
750 | 3 | 1 | 4
875 | 1 | 7 | 8
906 | 0 | 4 | 4
937 | 0 | 4 | 4
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 685.30 K
Uncertainty = 45.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 685.46992836711229 45.782151766464438
250 1 0 1
375 4 0 4
500 6 2 8
625 7 1 8
750 3 1 4
875 1 7 8
906 0 4 4
937 0 4 4
1000 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 685.46992836711229 45.782151766464438
possibilities:
current fit
1 685.34585756831450 45.730654394235422
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 -3.253136 0.129516 1009.870596 38.665107 1802.345390 0.00000460 up 3.920e-05 P1 (1)
1000/2 -3.249625 0.126485 986.239336 38.863386 990.983714 0.00000397 up 6.140e-05 P1 (1)
1000/3 -3.248654 0.126676 987.726251 39.374370 1017.001241 0.00000343 up 3.640e-05 P1 (1)
1000/4 -3.252429 0.125932 981.924262 39.207917 522.080895 0.00000351 up 3.790e-05 P1 (1)
1500/1 -3.165515 0.190430 1484.832140 42.274624 2377.113938 0.00000300 up 1.260e-04 P1 (1)
1500/2 -3.163727 0.192697 1502.505870 42.430761 2909.714279 0.00000395 up 1.140e-04 P1 (1)
2000/1 -3.103844 0.255421 1991.581975 43.473083 5344.240395 0.00000238 up 2.430e-04 P1 (1)
250/1 -3.412413 0.032076 250.101325 32.405434 128.950079 -0.00000051 down 3.450e-07 P1 (1)
375/1 -3.399538 0.048838 380.803525 33.181817 -2268.550700 -0.00000112 down 7.180e-08 P1 (1)
375/2 -3.395458 0.048895 381.243450 33.468226 -980.762100 -0.00000021 down 6.250e-07 P1 (1)
375/3 -3.396414 0.048850 380.894152 33.225366 -1148.279700 -0.00000022 down 5.530e-07 P1 (1)
375/4 -3.384227 0.047874 373.284446 34.038214 -754.893201 -0.00000013 down 1.110e-07 P1 (1)
500/1 -3.359865 0.064031 499.262945 35.367034 -3148.777471 0.00000242 up 3.330e-06 P1 (1)
500/2 -3.383582 0.064476 502.738242 34.133521 -1068.763198 -0.00000048 down 2.760e-07 P1 (1)
500/3 -3.372542 0.063432 494.591968 33.679260 -726.967350 0.00000027 up 4.330e-06 P1 (1)
500/4 -3.378246 0.064056 499.459193 33.763416 -596.111674 -0.00000044 down 4.030e-07 P1 (1)
500/5 -3.380018 0.064641 504.025437 34.031617 -2222.781556 -0.00000203 down 2.450e-07 P1 (1)
500/6 -3.373538 0.063706 496.730525 34.288314 -133.054522 -0.00000030 down 1.400e-06 P1 (1)
500/7 -3.365777 0.065493 510.665061 34.557812 -2059.952106 -0.00000042 down 1.630e-06 P1 (1)
500/8 -3.362976 0.064326 501.566360 35.076777 -1714.900641 0.00000107 up 3.730e-07 P1 (1)
625/1 -3.333214 0.081141 632.679595 36.059840 -1587.602286 0.00000169 up 2.040e-06 P1 (1)
625/2 -3.338898 0.080078 624.391359 35.911422 -1532.411962 0.00000068 up 8.860e-07 P1 (1)
625/3 -3.360595 0.079249 617.921820 34.404531 -857.543594 -0.00000080 down 3.610e-07 P1 (1)
625/4 -3.341692 0.080381 626.748412 36.125901 -2213.262724 0.00000039 up 5.100e-07 P1 (1)
625/5 -3.358545 0.080514 627.790915 34.996342 -2838.823490 -0.00000106 down 3.300e-08 P1 (1)
625/6 -3.339939 0.080500 627.680561 35.553460 -1341.242505 0.00000118 up 4.370e-06 P1 (1)
625/7 -3.357677 0.080594 628.412644 34.827824 -2097.941432 -0.00000052 down 2.260e-06 P1 (1)
625/8 -3.353711 0.080619 628.608547 34.965421 -2458.102813 -0.00000126 down 1.450e-06 P1 (1)
750/1 -3.327642 0.094583 737.484768 35.869156 126.176058 0.00000181 up 4.580e-07 P1 (1)
750/2 -3.326308 0.095060 741.207651 35.931992 -1237.658051 0.00000213 up 8.460e-07 P1 (1)
750/3 -3.326654 0.096791 754.706142 36.179411 -1159.274379 0.00000214 up 8.040e-07 P1 (1)
750/4 -3.310083 0.094696 738.371123 36.716281 -1595.807785 0.00000339 up 1.610e-05 P1 (1)
875/1 -3.278395 0.112275 875.438116 37.883072 596.491992 0.00000427 up 3.990e-05 P1 (1)
875/2 -3.297744 0.110896 864.682263 36.736031 1868.022363 0.00000318 up 6.560e-06 P1 (1)
875/3 -3.289725 0.113073 881.657710 37.924632 -467.070305 0.00000281 up 8.170e-06 P1 (1)
875/4 -3.278975 0.113366 883.940716 38.058116 253.940145 0.00000241 up 2.150e-05 P1 (1)
875/5 -3.283819 0.110791 863.864871 37.940308 1115.838151 0.00000097 up 2.120e-07 P1 (1)
875/6 -3.280614 0.111534 869.661645 37.725672 1025.715148 0.00000510 up 4.580e-05 P1 (1)
875/7 -3.274577 0.112737 879.039479 37.857224 1071.097548 0.00000323 up 4.250e-05 P1 (1)
875/8 -3.284033 0.112378 876.236038 37.864226 288.752387 0.00000173 up 2.570e-05 P1 (1)
906/1 -3.273532 0.113906 888.152963 37.970365 1640.030272 0.00000406 up 3.680e-05 P1 (1)
906/2 -3.271156 0.114075 889.473655 37.877453 799.988670 0.00000490 up 2.380e-05 P1 (1)
906/3 -3.268883 0.114944 896.250323 38.237541 1067.458178 0.00000467 up 2.560e-05 P1 (1)
906/4 -3.271867 0.115807 902.974938 37.982443 734.634826 0.00000521 up 2.800e-05 P1 (1)
937/1 -3.265387 0.121506 947.409808 38.624401 679.228062 0.00000362 up 2.360e-05 P1 (1)
937/2 -3.264308 0.118198 921.618181 38.395116 1317.318095 0.00000377 up 5.160e-05 P1 (1)
937/3 -3.267616 0.120080 936.295346 38.534662 1233.278249 0.00000219 up 3.670e-05 P1 (1)
937/4 -3.267434 0.120640 940.662552 38.650683 403.427479 0.00000146 up 4.490e-05 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/summary.out
Collected 48 folders
Wrote phase_pred.csv
Label counts:
solid = 22
liquid = 26
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 6 | 2 | 8
625 | 7 | 1 | 8
750 | 3 | 1 | 4
875 | 1 | 7 | 8
906 | 0 | 4 | 4
937 | 0 | 4 | 4
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 685.30 K
Uncertainty = 45.75 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/409528b9-6424-48a6-ad90-063343367974/K24Li8Cl32/Dir_lammps/cost_table.out
Collected 128 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 48
Total log files (incl. subruns) = 128
Total wall time = 13:16:25
Total seconds = 47785
Total GPU hours = 13.27
====================================
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No output files have been received yet.