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 -10.484000205999999 0.0000000000000000
-3.3164000511000000 0.0000000000000000 8.7586002349999994
-9.9492001532999996 0.0000000000000000 -4.3793001174999997
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.484 9.365 10.870 93.019 90.000 90.000
In UNIT-cell, number of atoms: 8 total: 8
Inverse Matrix is:
-0.0000000000000000 -4.3075968114811500E-002 -8.6151936229623000E-002
-9.5383439560378813E-002 0.0000000000000000 -0.0000000000000000
0.0000000000000000 9.7862995700802993E-002 -3.2620998566934331E-002
In SUPER-cell, number of atoms: 56 total: 56
POSCAR_STRCT atoms = 56
Accepted radius = 11 with 56 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps
['P']
elements: ['P']
counts: [56]
solid atom IDs: 1:56
liquid atom IDs: 57:112
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 = 19853.801500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 16706.910370
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 5959.050770
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -1010.908670
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 = 3425.336780
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 14462.369700
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 1693.836051
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2079.262231
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/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 = 2281.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2283.5576552768525
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1692.313010
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/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 = 2087.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2087.5718687805715
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1487.540160
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/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 = 1740.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 377.55775199999999 1735.9924282247300
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -2917.787420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -2463.390166
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -4848.829936
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1613.123120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -640.941519
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -686.209817
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 3 | 1 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 503.56 K
Uncertainty = 1734.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 503.56498432000001 1733.2476331248231
250 1 0 1
375 4 0 4
500 3 1 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 243.432800
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 1
Adaptive temp step = 100
750
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/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 | 3 | 1 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 512.36 K
Uncertainty = 1013.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 512.36496520000003 1012.9424982709186
250 1 0 1
375 4 0 4
500 3 1 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 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 625.00000000000000 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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3581.574962
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 1
Adaptive temp step = 100
625
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 604.22 K
Uncertainty = 1440.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 604.22299938399999 1436.1303614053195
250 1 0 1
375 4 0 4
500 3 1 4
625 1 0 1
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 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 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 8.820700
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 = -2731.950689
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 = -2659.850458
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -229.534851
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 = 1287.245738
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 = 2210.303963
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 2 | 2 | 4
750 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 592.93 K
Uncertainty = 66.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 592.46121642695357 66.851782602288267
250 1 0 1
375 4 0 4
500 3 1 4
625 2 2 4
750 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 592.46121642695357 66.851782602288267
possibilities:
current fit
1 592.99921556744175 66.637566954452566
possibilities:
250.00000000000000 2 0 2
1 592.60968593189102 65.553997471632471
375.00000000000000 8 0 8
1 595.00708515586007 57.856811940688502
375.00000000000000 7 1 8
1 608.24838937722484 164.40734279840100
500.00000000000000 6 2 8
1 593.02065813230945 65.010611925863330
500.00000000000000 6 2 8
1 592.48677926102005 65.040800310699083
625.00000000000000 4 4 8
1 603.60384486186342 62.364395556911859
625.00000000000000 3 5 8
1 574.90074052059140 49.623065135826295
750.00000000000000 0 8 8
1 572.30345494254198 45.192947344607838
750.00000000000000 2 6 8
1 642.51317589921621 113.30278624979097
1000.0000000000000 0 2 2
1 587.97997235030937 58.602310910632852
1000.0000000000000 0 2 2
1 587.84731158258649 58.608819004751666
1500.0000000000000 0 2 2
1 589.94643431399788 60.656216166232809
1500.0000000000000 0 2 2
1 589.71566700781364 60.516159519326436
2000.0000000000000 0 2 2
1 590.34311194631448 61.454073881216900
312.50000000000000 4 0 4
1 593.15106231759125 61.454561630823868
437.50000000000000 3 1 4
1 586.50818242014952 84.116064490909977
562.50000000000000 2 2 4
1 583.75611913146508 57.779304131265128
687.50000000000000 1 3 4
1 587.26461241288598 54.153684639386974
875.00000000000000 0 4 4
1 578.52633041785907 47.896990519545369
1250.0000000000000 0 4 4
1 584.13688267390444 52.690106320853744
1750.0000000000000 0 4 4
1 586.27609217314478 54.948176956238463
=== 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: 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
1000, 1000, 2
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1334.975580
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 2 | 2 | 4
750 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 587.59 K
Uncertainty = 58.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 587.81555202860477 58.623768375250137
250 1 0 1
375 4 0 4
500 3 1 4
625 2 2 4
750 0 4 4
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 587.81555202860477 58.623768375250137
possibilities:
current fit
1 588.23144884342184 58.739116501620053
possibilities:
250.00000000000000 2 0 2
1 587.89950744762336 58.054291592602915
375.00000000000000 8 0 8
1 591.47893422454774 53.403155676271524
375.00000000000000 7 1 8
1 575.89943265356931 95.648314192282498
500.00000000000000 6 2 8
1 586.52252761395016 55.628304813323005
500.00000000000000 6 2 8
1 586.83696050202775 55.470997116924934
625.00000000000000 4 4 8
1 599.19758815777061 54.188873163210147
625.00000000000000 3 5 8
1 573.34805483360572 46.862555882162724
750.00000000000000 0 8 8
1 571.86306703488799 44.317458055084664
750.00000000000000 2 6 8
1 626.23388713694158 81.844700259451571
1000.0000000000000 0 4 4
1 582.92888151685986 51.596592789820285
1000.0000000000000 0 4 4
1 583.19257845592131 52.038049572457723
1500.0000000000000 0 2 2
1 586.22765883658860 55.760305893841952
1500.0000000000000 0 2 2
1 586.54748395817273 56.095961351870180
2000.0000000000000 0 2 2
1 586.61117885034935 56.552845862983574
312.50000000000000 4 0 4
1 589.17829078657201 55.593703957824545
437.50000000000000 3 1 4
1 576.09929152475866 67.400055951241100
562.50000000000000 2 2 4
1 580.04038438987914 51.145095769241173
687.50000000000000 1 3 4
1 585.73580535519511 51.130416558470813
875.00000000000000 0 4 4
1 577.90127526474691 47.031068357358173
1250.0000000000000 0 4 4
1 582.63433882051299 50.815573677105213
1750.0000000000000 0 4 4
1 584.42362688207356 52.254757263035344
=== 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: 8 MD duplicate(s) at 750.00000000000000 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, 8
Adaptive temp step = 100
750
Start running job (temp, id) 750 1400 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3590.824394
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1500 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 7463.446000
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -2644.289888
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 = 1406.925455
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 = -4358.889300
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 2 | 2 | 4
750 | 1 | 7 | 8
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 592.77 K
Uncertainty = 57.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 592.82079479972799 56.693208956721570
250 1 0 1
375 4 0 4
500 3 1 4
625 2 2 4
750 1 7 8
1000 0 2 2
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 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
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
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 = 1.04
Pressure = 873.180750
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 1
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 2 | 2 | 4
750 | 1 | 7 | 8
875 | 0 | 1 | 1
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 590.05 K
Uncertainty = 54.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 590.12816239747224 53.907184190850494
250 1 0 1
375 4 0 4
500 3 1 4
625 2 2 4
750 1 7 8
875 0 1 1
1000 0 2 2
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 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
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
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 943.993760
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 = -5288.562510
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -1755.051722
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 1824.750670
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/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 2 | 2 | 4
750 | 1 | 7 | 8
875 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 585.42 K
Uncertainty = 49.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 585.53959071517249 49.214819729852749
250 1 0 1
375 4 0 4
500 3 1 4
625 2 2 4
750 1 7 8
875 0 4 4
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 585.53959071517249 49.214819729852749
possibilities:
current fit
1 585.25909989310662 49.098975986187618
possibilities:
250.00000000000000 2 0 2
1 585.74699042259306 48.721808445831634
375.00000000000000 8 0 8
1 591.06405840554623 44.926262573646937
375.00000000000000 7 1 8
1 548.73103160270887 54.821298656424538
500.00000000000000 6 2 8
1 582.18388913495016 42.862643258117174
500.00000000000000 6 2 8
1 582.15650127979711 42.932920055122196
625.00000000000000 4 4 8
1 594.00593759575258 44.316953979559926
625.00000000000000 3 5 8
1 573.60924601768943 44.122388430550664
750.00000000000000 2 14 16
1 581.15479089510416 45.868038980087107
750.00000000000000 4 12 16
1 604.77740978167560 52.976909221504030
875.00000000000000 0 8 8
1 582.49148233308438 45.830399356542209
875.00000000000000 0 8 8
1 582.43827603738021 45.896292207771445
1000.0000000000000 0 4 4
1 584.57165019333934 47.526764545827916
1000.0000000000000 0 4 4
1 584.68738227260280 47.669345390179984
1500.0000000000000 0 2 2
1 585.20353195187499 48.822004772250899
1500.0000000000000 0 2 2
1 585.49296024262162 48.549060122652335
2000.0000000000000 0 2 2
1 585.55227810720601 48.771438567578507
312.50000000000000 4 0 4
1 587.36416523789501 47.089401702964146
437.50000000000000 3 1 4
1 565.22494221937723 47.697281837896291
562.50000000000000 2 2 4
1 577.40743549092792 42.992631935506274
687.50000000000000 1 3 4
1 584.71422927026754 46.577944445637129
812.50000000000000 0 4 4
1 580.48348535822515 45.375090003974968
937.50000000000000 0 4 4
1 583.57547101410705 46.239750088419775
1250.0000000000000 0 4 4
1 585.18161688031512 47.344858271227544
1750.0000000000000 0 4 4
1 585.79426158970261 47.593394912175064
=== 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 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
500, 500, 8
Adaptive temp step = 100
500
Start running job (temp, id) 500 1400 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1356.927045
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1500 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 205.133873
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1600 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 4549.034800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1700 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 205.791939
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.out
Collected 33 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 20
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 5 | 3 | 8
625 | 2 | 2 | 4
750 | 1 | 7 | 8
875 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 556.76 K
Uncertainty = 45.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 556.45836259698046 45.980755349832336
250 1 0 1
375 4 0 4
500 5 3 8
625 2 2 4
750 1 7 8
875 0 4 4
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 556.45836259698046 45.980755349832336
possibilities:
current fit
1 556.33592915374982 45.811119047704111
possibilities:
250.00000000000000 2 0 2
1 556.89568487846532 45.372461092723576
375.00000000000000 8 0 8
1 563.06291557211989 41.540097892826353
375.00000000000000 6 2 8
1 509.80565089551260 57.958524695476569
500.00000000000000 10 6 16
1 551.23790446363057 38.791011881966327
500.00000000000000 12 4 16
1 580.88242639211671 37.033050318573565
625.00000000000000 4 4 8
1 566.98615113010237 44.536821755579453
625.00000000000000 3 5 8
1 551.06890740872598 41.623664369841393
750.00000000000000 2 14 16
1 552.69501041607907 41.943944415641468
750.00000000000000 4 12 16
1 574.95184426106425 51.790279159990448
875.00000000000000 0 8 8
1 552.55294055668651 41.652674323641250
875.00000000000000 0 8 8
1 552.46300203299234 41.688577481252118
1000.0000000000000 0 4 4
1 555.35299457624569 43.920929390338834
1000.0000000000000 0 4 4
1 555.06330284952969 44.117313909684924
1500.0000000000000 0 2 2
1 556.55960528748471 45.151430237672066
1500.0000000000000 0 2 2
1 556.45094001557391 45.049820068372526
2000.0000000000000 0 2 2
1 556.22660551121612 45.205914780119137
312.50000000000000 4 0 4
1 559.29501849571557 43.379547856679501
437.50000000000000 3 1 4
1 549.71156162777754 43.457603144856037
562.50000000000000 2 2 4
1 557.36541952737969 41.763383712255198
687.50000000000000 1 3 4
1 557.25622334027696 44.171462232427487
812.50000000000000 0 4 4
1 551.04247335937555 40.957233144103235
937.50000000000000 0 4 4
1 553.65037863503403 42.089196065992141
1250.0000000000000 0 4 4
1 555.47476300650339 43.214778011877904
1750.0000000000000 0 4 4
1 556.40720001029331 43.864457876744439
=== 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 812.50000000000000 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
812, 812, 4
Adaptive temp step = 100
812
Start running job (temp, id) 812 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -6848.394039
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -5235.029945
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -636.673235
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 812 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -624.917454
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 812 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 1951.804590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 812 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 2967.188082
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.out
Collected 37 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 22
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 5 | 3 | 8
625 | 2 | 2 | 4
750 | 1 | 7 | 8
812 | 2 | 2 | 4
875 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 575.68 K
Uncertainty = 57.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 575.70080781847696 57.236620025675734
250 1 0 1
375 4 0 4
500 5 3 8
625 2 2 4
750 1 7 8
812 2 2 4
875 0 4 4
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 575.70080781847696 57.236620025675734
possibilities:
current fit
1 575.48115006969317 57.490609700951161
possibilities:
250.00000000000000 2 0 2
1 576.25037142109113 56.359040499350478
375.00000000000000 8 0 8
1 586.68244414597336 49.962795545163331
375.00000000000000 6 2 8
1 528.00293495483663 73.976618893436026
500.00000000000000 10 6 16
1 569.78262870719789 49.880992143709186
500.00000000000000 12 4 16
1 604.86316778380763 46.152800016252428
625.00000000000000 4 4 8
1 581.88727026284801 54.711599370339393
625.00000000000000 3 5 8
1 563.33944190540694 52.619073619679973
750.00000000000000 2 14 16
1 562.57127939540703 49.682934155676207
750.00000000000000 8 8 16
1 649.59961599999997 505.20260284236923
812.00000000000000 4 4 8
1 591.29387243696021 66.242621438479134
812.00000000000000 2 6 8
1 565.69531511959838 49.874656732294291
875.00000000000000 0 8 8
1 568.02098912930819 50.515549196202457
875.00000000000000 2 6 8
1 592.26835265545355 70.652463501550542
1000.0000000000000 0 4 4
1 573.00660944072922 53.622334764003675
1000.0000000000000 0 4 4
1 572.76260443799174 53.558036031491902
1500.0000000000000 0 2 2
1 574.92538190935591 55.719892542589001
1500.0000000000000 0 2 2
1 574.84000673327762 55.779770794509595
2000.0000000000000 0 2 2
1 575.13013217278410 55.676136551263589
312.50000000000000 4 0 4
1 581.34422715885353 52.508406438823933
437.50000000000000 3 1 4
1 570.94423365770081 54.009542458457688
562.50000000000000 2 2 4
1 572.88887306928291 53.071857826993941
687.50000000000000 1 3 4
1 570.31450588658788 53.643670140431183
781.00000000000000 1 3 4
1 575.84321558984425 56.065331971099653
843.50000000000000 1 3 4
1 577.57226054764067 57.640430102621863
937.50000000000000 0 4 4
1 569.20736175998002 50.617065073817059
1250.0000000000000 0 4 4
1 573.11929321592197 51.918084387965919
1750.0000000000000 0 4 4
1 574.53566775081185 53.106128446059778
=== 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 812.00000000000000 K
next job: 4 MD duplicate(s) at 812.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 8 MD duplicate(s) at 812.00000000000000 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
812, 812, 4
Adaptive temp step = 100
812
812, 812, 4
Adaptive temp step = 100
812
875, 875, 4
Adaptive temp step = 100
875
812, 812, 8
Adaptive temp step = 100
812
Start running job (temp, id) 812 1400 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -441.755562
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 812 1500 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -83.234900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 812 1600 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 3876.835440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 812 1700 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 763.586915
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.out
Collected 41 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 23
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 5 | 3 | 8
625 | 2 | 2 | 4
750 | 1 | 7 | 8
812 | 5 | 3 | 8
875 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 612.70 K
Uncertainty = 83.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 612.68895405401690 83.454085445472799
250 1 0 1
375 4 0 4
500 5 3 8
625 2 2 4
750 1 7 8
812 5 3 8
875 0 4 4
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 612.68895405401690 83.454085445472799
possibilities:
current fit
1 613.10788560914693 83.333032219477730
possibilities:
250.00000000000000 2 0 2
1 614.16175947907095 79.205972426556215
375.00000000000000 8 0 8
1 626.30416087994877 66.478573698775847
375.00000000000000 6 2 8
1 551.05475400000000 825.00314868700787
500.00000000000000 10 6 16
1 607.88314617827905 78.491474305612812
500.00000000000000 12 4 16
1 644.56471642487998 65.401604131583255
625.00000000000000 4 4 8
1 614.48092026316192 79.131295501228195
625.00000000000000 3 5 8
1 589.23295009199057 74.192479717067698
750.00000000000000 2 14 16
1 580.97721289199512 61.716005181368566
750.00000000000000 9 7 16
1 703.10890374999997 1002.6786036434088
812.00000000000000 10 6 16
1 645.86730499999999 628.76029632568520
812.00000000000000 5 11 16
1 578.03550527633627 56.344553803158348
875.00000000000000 0 8 8
1 593.77140779326749 63.357432389071782
875.00000000000000 2 6 8
1 633.90875451740067 107.17829495947865
1000.0000000000000 0 4 4
1 603.44577867921157 70.194319830927782
1000.0000000000000 0 4 4
1 603.38899573965807 69.620820124702732
1500.0000000000000 0 2 2
1 608.95300693293166 75.676943271508108
1500.0000000000000 0 2 2
1 609.45063832290316 76.030207590541863
2000.0000000000000 0 2 2
1 609.38198055333794 76.088664362277370
312.50000000000000 4 0 4
1 620.39181191777868 69.136554863354021
437.50000000000000 3 1 4
1 612.04029972652529 79.772236540753937
562.50000000000000 2 2 4
1 605.53345148523022 78.621096731571484
687.50000000000000 1 3 4
1 596.63452016947087 72.791532409248560
781.00000000000000 1 3 4
1 604.45157249792544 73.482217825018125
843.50000000000000 1 3 4
1 607.22451500097736 74.968086009534062
937.50000000000000 0 4 4
1 596.21043153840219 63.482524301224785
1250.0000000000000 0 4 4
1 603.05809144130660 64.336007673716054
1750.0000000000000 0 4 4
1 605.64437798534289 65.655736613529740
=== 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 812.00000000000000 K
next job: 4 MD duplicate(s) at 812.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 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
812, 812, 4
Adaptive temp step = 100
812
812, 812, 4
Adaptive temp step = 100
812
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: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -580.996206
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.out
Collected 42 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 24
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 5 | 3 | 8
625 | 2 | 2 | 4
750 | 1 | 7 | 8
812 | 5 | 3 | 8
875 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 609.32 K
Uncertainty = 75.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 609.59073435472669 75.467244115868439
250 1 0 1
375 4 0 4
500 5 3 8
625 2 2 4
750 1 7 8
812 5 3 8
875 0 4 4
1000 0 2 2
1500 0 2 2
2000 0 1 1
current fit
1 609.59073435472669 75.467244115868439
possibilities:
current fit
1 609.03019255724655 75.982102579186488
possibilities:
250.00000000000000 2 0 2
1 610.74061769159516 73.032215025192997
375.00000000000000 8 0 8
1 623.50861379947048 63.124666633954767
375.00000000000000 6 2 8
1 574.70257734597556 128.23317301354439
500.00000000000000 10 6 16
1 602.66787006129834 69.485410828445367
500.00000000000000 12 4 16
1 641.23720873699551 60.824701498681343
625.00000000000000 4 4 8
1 611.04821424683871 71.921648811924499
625.00000000000000 3 5 8
1 587.79615213342186 68.812399998715875
750.00000000000000 2 14 16
1 581.37235503865986 59.427846233247088
750.00000000000000 9 7 16
1 698.84951000000001 739.24916028651000
812.00000000000000 10 6 16
1 680.40504017392141 150.19053007411864
812.00000000000000 5 11 16
1 578.52597705042342 55.295399682736836
875.00000000000000 0 8 8
1 593.19768519660568 61.434817886429379
875.00000000000000 2 6 8
1 626.58499694762838 90.026028446715586
1000.0000000000000 0 4 4
1 602.22649715657894 66.888716486636014
1000.0000000000000 0 4 4
1 602.06548470701023 66.866838452370601
1500.0000000000000 0 4 4
1 605.56644725180831 67.754890602708329
1500.0000000000000 0 4 4
1 605.51463612386283 67.995732624486976
2000.0000000000000 0 2 2
1 607.51682431480879 71.349168795656411
312.50000000000000 4 0 4
1 617.25388149394462 65.469275247219983
437.50000000000000 3 1 4
1 606.83768042608688 72.250704685160741
562.50000000000000 2 2 4
1 602.47583919213469 71.743223958630821
687.50000000000000 1 3 4
1 595.66693785778443 68.026311145117731
781.00000000000000 1 3 4
1 602.81314643272424 69.317920053605874
843.50000000000000 1 3 4
1 605.43037259302605 70.713845504421528
937.50000000000000 0 4 4
1 596.16290263908968 61.925512666830862
1250.0000000000000 0 4 4
1 601.71231683380199 62.400402423373031
1750.0000000000000 0 4 4
1 604.58410726257932 63.730790970063836
=== 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 812.00000000000000 K
next job: 4 MD duplicate(s) at 812.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
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
812, 812, 4
Adaptive temp step = 100
812
812, 812, 4
Adaptive temp step = 100
812
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 4418.172277
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2234.923050
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.out
Collected 44 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 26
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 5 | 3 | 8
625 | 2 | 2 | 4
750 | 1 | 7 | 8
812 | 5 | 3 | 8
875 | 0 | 4 | 4
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 601.84 K
Uncertainty = 66.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 602.07180093778800 66.789532282291759
250 1 0 1
375 4 0 4
500 5 3 8
625 2 2 4
750 1 7 8
812 5 3 8
875 0 4 4
1000 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 602.07180093778800 66.789532282291759
possibilities:
current fit
1 601.98878982343103 66.901126344139556
possibilities:
250.00000000000000 2 0 2
1 603.53701716765670 65.017084496631000
375.00000000000000 8 0 8
1 616.13239518656019 57.360368359304005
375.00000000000000 6 2 8
1 552.94803080691111 87.947003372405035
500.00000000000000 10 6 16
1 593.94014683916862 59.848128708193698
500.00000000000000 12 4 16
1 632.41101952471809 53.572142368270619
625.00000000000000 4 4 8
1 604.55029482499504 63.413085552538533
625.00000000000000 3 5 8
1 583.98587029369276 62.435582658867204
750.00000000000000 2 14 16
1 580.23939575229247 56.773102895063893
750.00000000000000 9 7 16
1 871.77145794700141 494.63210763639427
812.00000000000000 10 6 16
1 647.90109336762475 91.347921950232333
812.00000000000000 5 11 16
1 577.51542781635203 52.988994521801004
875.00000000000000 0 8 8
1 590.27445050358506 58.377013549403713
875.00000000000000 2 6 8
1 616.02446545223449 75.383429497849818
1000.0000000000000 0 8 8
1 594.62289780968058 58.484052058425910
1000.0000000000000 0 8 8
1 594.48559935544245 58.369791562745569
1500.0000000000000 0 4 4
1 600.85065187124485 62.650338927332179
1500.0000000000000 0 4 4
1 600.76231524278228 62.621107195330431
2000.0000000000000 0 2 2
1 601.78940100203965 64.815545243892430
312.50000000000000 4 0 4
1 610.07581449829433 59.847868017124107
437.50000000000000 3 1 4
1 598.44547171716738 62.827061403326191
562.50000000000000 2 2 4
1 595.89117170121835 63.090940955007454
687.50000000000000 1 3 4
1 591.70840214944349 62.067452611285383
781.00000000000000 1 3 4
1 598.37952096458753 63.620390812004736
843.50000000000000 1 3 4
1 600.96427332494659 64.729181140783922
937.50000000000000 0 4 4
1 592.83263899040958 58.206014061291249
1250.0000000000000 0 4 4
1 598.34516313198276 59.262319559065311
1750.0000000000000 0 4 4
1 600.73067409399698 60.116941451649694
=== 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 812.00000000000000 K
next job: 4 MD duplicate(s) at 812.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 8 MD duplicate(s) at 375.00000000000000 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
812, 812, 4
Adaptive temp step = 100
812
812, 812, 4
Adaptive temp step = 100
812
875, 875, 4
Adaptive temp step = 100
875
375, 375, 8
Adaptive temp step = 100
375
Start running job (temp, id) 375 1400 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -2161.664850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1500 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 384.369700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1600 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2176.944800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1700 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -3428.508010
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/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 | 8 | 0 | 8
500 | 5 | 3 | 8
625 | 2 | 2 | 4
750 | 1 | 7 | 8
812 | 5 | 3 | 8
875 | 0 | 4 | 4
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 616.55 K
Uncertainty = 57.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 616.11843225803375 57.103447508150751
250 1 0 1
375 8 0 8
500 5 3 8
625 2 2 4
750 1 7 8
812 5 3 8
875 0 4 4
1000 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 616.11843225803375 57.103447508150751
possibilities:
current fit
1 616.16721123302352 57.230637911619127
possibilities:
250.00000000000000 2 0 2
1 616.66265459691419 57.041487847499965
375.00000000000000 16 0 16
1 628.54265963910257 50.858537911177230
375.00000000000000 13 3 16
1 572.80904079564755 69.735805255754812
500.00000000000000 10 6 16
1 603.64960816781456 52.918076218907288
500.00000000000000 12 4 16
1 636.90823463613276 50.392565899564588
625.00000000000000 4 4 8
1 616.99955486536146 54.137991397185893
625.00000000000000 3 5 8
1 599.10991086624529 52.502295656843948
750.00000000000000 2 14 16
1 594.67216775565328 47.848049335351071
750.00000000000000 9 7 16
1 732.40442492655950 110.05147832908528
812.00000000000000 10 6 16
1 662.41980718755133 71.766668365558090
812.00000000000000 5 11 16
1 590.25200609650392 46.093217014089255
875.00000000000000 0 8 8
1 603.49440900233071 50.401706327721364
875.00000000000000 2 6 8
1 632.48704373542751 62.780571311702367
1000.0000000000000 0 8 8
1 607.24724067787542 51.186763329426164
1000.0000000000000 0 8 8
1 607.31104312465345 51.263949234320542
1500.0000000000000 0 4 4
1 613.96671611862246 54.528608224080912
1500.0000000000000 0 4 4
1 614.05740961843333 54.958094440171472
2000.0000000000000 0 2 2
1 615.50671827818553 56.181715131369913
312.50000000000000 4 0 4
1 619.75378210515896 55.057884816011146
437.50000000000000 3 1 4
1 609.20522360006305 56.317048731169606
562.50000000000000 2 2 4
1 608.50408993334884 54.000847914123781
687.50000000000000 1 3 4
1 606.46604695793417 52.806532120060332
781.00000000000000 1 3 4
1 613.07367154638052 54.046073323448361
843.50000000000000 1 3 4
1 616.02288827907773 55.490283530448977
937.50000000000000 0 4 4
1 605.86439337496563 50.948629743721881
1250.0000000000000 0 4 4
1 610.96697481775652 52.226301574329405
1750.0000000000000 0 4 4
1 612.99901985038184 53.173794986926453
=== 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 812.00000000000000 K
next job: 4 MD duplicate(s) at 812.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 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
812, 812, 4
Adaptive temp step = 100
812
812, 812, 4
Adaptive temp step = 100
812
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -2885.111675
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1500 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -1543.624090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1600 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -3863.612127
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1700 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 1135.438578
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.out
Collected 52 folders
Wrote phase_pred.csv
Label counts:
solid = 22
liquid = 30
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 8 | 0 | 8
500 | 5 | 3 | 8
625 | 2 | 2 | 4
750 | 1 | 7 | 8
812 | 5 | 3 | 8
875 | 0 | 8 | 8
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 603.55 K
Uncertainty = 50.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 603.52324324777385 50.689208672443556
250 1 0 1
375 8 0 8
500 5 3 8
625 2 2 4
750 1 7 8
812 5 3 8
875 0 8 8
1000 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 603.52324324777385 50.689208672443556
possibilities:
current fit
1 603.60009827206966 50.662815182251947
possibilities:
250.00000000000000 2 0 2
1 603.73941817152183 50.385537976103684
375.00000000000000 16 0 16
1 615.90461120017653 45.428211247067999
375.00000000000000 13 3 16
1 553.63414610528946 55.562419523177915
500.00000000000000 10 6 16
1 591.46427017156611 45.626846808605016
500.00000000000000 12 4 16
1 623.51847227677126 43.248803104373444
625.00000000000000 4 4 8
1 606.01076892509980 47.758590791831189
625.00000000000000 3 5 8
1 590.06036595125215 47.093334760508711
750.00000000000000 2 14 16
1 588.46500886377055 45.116523240461198
750.00000000000000 9 7 16
1 689.17655142112631 68.252800908328751
812.00000000000000 10 6 16
1 641.37225743644615 59.227237019169749
812.00000000000000 5 11 16
1 585.16626646293366 43.879647628885799
875.00000000000000 0 16 16
1 589.87170352543171 44.456783373731675
875.00000000000000 5 11 16
1 643.52287359509705 63.850275575204016
1000.0000000000000 0 8 8
1 598.82862861072044 47.418336501755846
1000.0000000000000 0 8 8
1 599.00869254151826 47.349057299981361
1500.0000000000000 0 4 4
1 602.96658722978736 49.379013732466774
1500.0000000000000 0 4 4
1 602.86392202531147 49.495361908054058
2000.0000000000000 0 2 2
1 603.21229596063165 50.172212973659114
312.50000000000000 4 0 4
1 606.47118130680019 48.980594589933098
437.50000000000000 3 1 4
1 595.21780114744467 48.741405757744488
562.50000000000000 2 2 4
1 597.25506617931808 47.496745830277213
687.50000000000000 1 3 4
1 597.10281092191497 47.756585799337287
781.00000000000000 1 3 4
1 602.93898497503869 49.045861363728058
843.50000000000000 1 3 4
1 605.19215596984827 50.053149070713005
937.50000000000000 0 4 4
1 597.54323443478609 47.080794251207770
1250.0000000000000 0 4 4
1 601.19009091745863 48.050658821350666
1750.0000000000000 0 4 4
1 602.61877242155265 48.843906267199017
=== 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 812.00000000000000 K
next job: 4 MD duplicate(s) at 812.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 16 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
812, 812, 4
Adaptive temp step = 100
812
812, 812, 4
Adaptive temp step = 100
812
875, 875, 4
Adaptive temp step = 100
875
500, 500, 16
Adaptive temp step = 100
500
Start running job (temp, id) 500 1800 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 912.993322
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1900 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1055.190468
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2000 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1527.665508
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 404.858662
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 919.861473
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3112.595350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2400 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -843.333735
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 2500 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1925.532019
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.out
Collected 60 folders
Wrote phase_pred.csv
Label counts:
solid = 27
liquid = 33
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 8 | 0 | 8
500 | 10 | 6 | 16
625 | 2 | 2 | 4
750 | 1 | 7 | 8
812 | 5 | 3 | 8
875 | 0 | 8 | 8
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 591.03 K
Uncertainty = 45.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 591.15982954958042 45.289746000110995
250 1 0 1
375 8 0 8
500 10 6 16
625 2 2 4
750 1 7 8
812 5 3 8
875 0 8 8
1000 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 591.15982954958042 45.289746000110995
possibilities:
current fit
1 591.48961499059953 45.285347801153108
possibilities:
250.00000000000000 2 0 2
1 591.57335866961012 45.210314748501560
375.00000000000000 16 0 16
1 600.71109588388276 41.424640394758164
375.00000000000000 13 3 16
1 558.10254917427289 51.674962672690164
625.00000000000000 4 4 8
1 593.91909530291605 43.817532768607357
625.00000000000000 3 5 8
1 581.39224668673955 42.291824352072531
750.00000000000000 2 14 16
1 578.44310562187491 39.661368990743071
750.00000000000000 9 7 16
1 672.93667590472489 71.592905882557659
812.00000000000000 10 6 16
1 627.34290763423508 56.081933830222695
812.00000000000000 5 11 16
1 574.32042867786424 38.065777822851366
875.00000000000000 0 16 16
1 577.74480722643932 38.688182331222535
875.00000000000000 5 11 16
1 630.97791405774149 60.566731659839689
1000.0000000000000 0 8 8
1 585.86360764796871 41.964318943292412
1000.0000000000000 0 8 8
1 585.73161469099398 41.930368778514030
1500.0000000000000 0 4 4
1 590.12723510205819 43.987214609594915
1500.0000000000000 0 4 4
1 589.92623090176653 43.874813326950438
2000.0000000000000 0 2 2
1 590.72889078193771 44.801673973171589
312.50000000000000 4 0 4
1 593.42945173414603 43.944040751007677
437.50000000000000 3 1 4
1 587.65296023185851 44.333583564089452
562.50000000000000 2 2 4
1 587.91384367506612 43.057640531849970
687.50000000000000 1 3 4
1 586.12097234028522 42.750877620238917
781.00000000000000 1 3 4
1 590.71617562193376 44.056604453921530
843.50000000000000 1 3 4
1 592.43195283450302 44.959115271236577
937.50000000000000 0 4 4
1 584.48699919130524 41.573144982643747
1250.0000000000000 0 4 4
1 587.74454761490131 42.372807682769427
1750.0000000000000 0 4 4
1 589.38588667541137 43.221551948227884
=== 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 812.00000000000000 K
next job: 4 MD duplicate(s) at 812.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 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
812, 812, 4
Adaptive temp step = 100
812
812, 812, 4
Adaptive temp step = 100
812
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -1332.577114
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 937 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -65.709846
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 937 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 2696.664410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 937 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 98.652940
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.out
Collected 64 folders
Wrote phase_pred.csv
Label counts:
solid = 27
liquid = 37
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 8 | 0 | 8
500 | 10 | 6 | 16
625 | 2 | 2 | 4
750 | 1 | 7 | 8
812 | 5 | 3 | 8
875 | 0 | 8 | 8
937 | 0 | 4 | 4
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 584.72 K
Uncertainty = 41.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 584.51303801079496 41.567981652167283
250 1 0 1
375 8 0 8
500 10 6 16
625 2 2 4
750 1 7 8
812 5 3 8
875 0 8 8
937 0 4 4
1000 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 584.51303801079496 41.567981652167283
possibilities:
current fit
1 584.47500972676949 41.563744669413850
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 -5.082667 0.129866 1013.741417 23.556570 6340.544818 -0.00000205 down 1.340e-05 P1 (1)
1000/2 -5.094484 0.125722 981.392928 23.335503 7761.984490 -0.00000080 down 1.700e-05 P1 (1)
1000/3 -5.097911 0.124757 973.856762 23.581444 -1014.651335 -0.00000161 down 1.970e-05 P1 (1)
1000/4 -5.093254 0.132513 1034.398580 23.188904 3724.271089 -0.00000316 down 4.190e-05 P1 (1)
1500/1 -4.932079 0.188364 1470.375515 23.801454 6225.669853 -0.00000207 down 1.010e-04 P1 (1)
1500/2 -4.928821 0.192066 1499.273575 24.042005 6087.117778 -0.00000088 down 1.420e-04 P1 (1)
2000/1 -4.830554 0.253714 1980.496445 23.830512 8110.421590 -0.00000063 down 3.880e-04 P1 (1)
250/1 -5.280571 0.032339 252.438351 20.766565 -5881.419280 -0.00000004 down 9.920e-07 P1 (1)
375/1 -5.261344 0.048056 375.127892 20.840171 3681.690385 -0.00000101 down 5.130e-07 P1 (1)
375/2 -5.249322 0.048132 375.722791 20.978384 -1351.086274 -0.00000224 down 4.160e-07 P1 (1)
375/3 -5.247882 0.047871 373.685637 20.929215 -140.111194 0.00000003 up 2.610e-07 P1 (1)
375/4 -5.259980 0.048486 378.483063 21.585726 -3066.287679 -0.00000167 down 1.710e-06 P1 (1)
375/5 -5.275940 0.047898 373.896923 21.013561 721.288126 0.00000013 up 1.510e-07 P1 (1)
375/6 -5.274093 0.047519 370.936131 20.733158 -2337.049840 -0.00000040 down 9.230e-07 P1 (1)
375/7 -5.270154 0.046865 365.826438 21.159104 -5284.927104 -0.00000044 down 4.140e-08 P1 (1)
375/8 -5.245211 0.047527 370.995834 21.508516 -2973.245912 -0.00000003 down 8.950e-07 P1 (1)
500/1 -5.221378 0.063546 496.038684 21.228081 -745.457338 -0.00000241 down 3.340e-06 P1 (1)
500/10 -5.217251 0.065069 507.930267 22.561306 -1631.826950 -0.00000074 down 8.190e-06 P1 (1)
500/11 -5.198695 0.065229 509.177092 22.717409 -2749.208179 -0.00000210 down 6.860e-06 P1 (1)
500/12 -5.207449 0.064197 501.125798 22.524241 -3870.318687 -0.00000075 down 2.820e-07 P1 (1)
500/13 -5.200099 0.064242 501.474292 21.820929 -94.570492 -0.00000266 down 9.100e-07 P1 (1)
500/14 -5.216781 0.062952 491.405536 21.865495 -2982.128884 0.00000032 up 1.100e-05 P1 (1)
500/15 -5.211254 0.065078 507.998166 22.852261 -4606.051764 -0.00000136 down 1.350e-07 P1 (1)
500/16 -5.208210 0.064429 502.935667 22.018082 -799.643767 -0.00000021 down 1.280e-06 P1 (1)
500/2 -5.210543 0.065413 510.617408 21.854773 -2228.451310 -0.00000107 down 1.520e-07 P1 (1)
500/3 -5.213476 0.063806 498.069148 22.062902 -4767.035781 0.00000039 up 6.340e-07 P1 (1)
500/4 -5.216952 0.064002 499.605476 22.164534 -3437.375837 -0.00000051 down 1.840e-07 P1 (1)
500/5 -5.223293 0.064940 506.924671 21.947568 3602.808192 -0.00000386 down 1.400e-05 P1 (1)
500/6 -5.211639 0.063594 496.415559 22.728021 -4229.007659 -0.00000042 down 1.450e-06 P1 (1)
500/7 -5.205331 0.066193 516.706450 22.400207 63.051940 -0.00000180 down 5.470e-07 P1 (1)
500/8 -5.231162 0.063527 495.891574 21.921016 -2194.911934 -0.00000226 down 3.370e-06 P1 (1)
500/9 -5.211701 0.063321 494.289413 21.462217 -1258.710500 -0.00000075 down 3.300e-07 P1 (1)
625/1 -5.182219 0.080352 627.231082 23.233327 -3483.922891 -0.00000020 down 4.390e-07 P1 (1)
625/2 -5.183496 0.079064 617.173644 23.571341 -2858.842012 -0.00000440 down 1.480e-06 P1 (1)
625/3 -5.170340 0.079744 622.482415 21.995298 -887.734715 0.00000045 up 4.480e-06 P1 (1)
625/4 -5.179580 0.079279 618.856574 22.739161 -254.648463 -0.00000198 down 5.000e-06 P1 (1)
750/1 -5.154400 0.095332 744.167713 22.964414 -3752.867194 -0.00000160 down 4.610e-06 P1 (1)
750/2 -5.160821 0.095779 747.652711 23.992991 -2961.895637 -0.00000003 down 4.590e-06 P1 (1)
750/3 -5.171020 0.097214 758.852224 23.895780 -3183.455948 -0.00000162 down 5.710e-06 P1 (1)
750/4 -5.165731 0.097599 761.860198 23.242842 -2819.732792 -0.00000458 down 5.470e-06 P1 (1)
750/5 -5.156451 0.098330 767.565236 22.810773 -97.625883 -0.00000312 down 1.390e-05 P1 (1)
750/6 -5.164712 0.093827 732.414149 22.698424 779.069095 -0.00000361 down 6.680e-06 P1 (1)
750/7 -5.171677 0.096178 750.769014 23.082672 1568.727787 -0.00000301 down 7.400e-07 P1 (1)
750/8 -5.157790 0.096223 751.121103 22.706343 2521.066449 -0.00000319 down 6.240e-06 P1 (1)
812/1 -5.157831 0.104906 818.900751 23.232511 -1270.137922 -0.00000666 down 1.720e-06 P1 (1)
812/2 -5.154439 0.107190 836.727913 23.445794 524.150511 -0.00000208 down 6.590e-06 P1 (1)
812/3 -5.160675 0.103372 806.928137 23.557238 513.568919 -0.00000201 down 1.200e-05 P1 (1)
812/4 -5.156254 0.103927 811.261133 23.549761 1887.677314 -0.00000135 down 2.830e-06 P1 (1)
812/5 -5.153546 0.103430 807.381027 23.210213 -736.482010 -0.00000275 down 7.920e-08 P1 (1)
812/6 -5.163806 0.106083 828.085819 22.882071 -260.231327 -0.00000379 down 2.210e-06 P1 (1)
812/7 -5.171471 0.106027 827.652400 23.636754 1797.033857 -0.00000343 down 3.040e-06 P1 (1)
812/8 -5.152547 0.105665 824.823482 23.393583 -1522.208757 -0.00000158 down 2.550e-06 P1 (1)
875/1 -5.128822 0.114476 893.600909 23.740577 -2064.791701 -0.00000188 down 1.370e-05 P1 (1)
875/2 -5.143491 0.112471 877.950683 23.368714 -1502.225370 -0.00000392 down 1.310e-05 P1 (1)
875/3 -5.135706 0.112484 878.050042 23.139222 1634.779565 -0.00000269 down 6.920e-06 P1 (1)
875/4 -5.137999 0.114590 894.495792 22.954262 -1682.249926 -0.00000244 down 3.740e-06 P1 (1)
875/5 -5.150926 0.111487 870.272502 23.715520 1891.840970 -0.00000493 down 6.280e-06 P1 (1)
875/6 -5.137435 0.108770 849.060928 23.418462 1027.909949 -0.00000563 down 3.390e-05 P1 (1)
875/7 -5.144736 0.111813 872.818704 22.858766 2528.673717 -0.00000611 down 8.800e-05 P1 (1)
875/8 -5.128362 0.115136 898.757115 22.903220 1219.445950 0.00000235 up 1.850e-05 P1 (1)
937/1 -5.118081 0.117741 919.088341 23.122890 2528.954006 -0.00000186 down 4.580e-05 P1 (1)
937/2 -5.127514 0.120595 941.365738 23.623307 -3150.772118 -0.00000287 down 3.200e-05 P1 (1)
937/3 -5.148383 0.119805 935.204748 23.093837 -1763.198311 -0.00000335 down 5.940e-06 P1 (1)
937/4 -5.112316 0.119498 932.804531 23.106590 -2780.809717 -0.00000098 down 5.280e-05 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/summary.out
Collected 64 folders
Wrote phase_pred.csv
Label counts:
solid = 27
liquid = 37
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 8 | 0 | 8
500 | 10 | 6 | 16
625 | 2 | 2 | 4
750 | 1 | 7 | 8
812 | 5 | 3 | 8
875 | 0 | 8 | 8
937 | 0 | 4 | 4
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 584.63 K
Uncertainty = 41.65 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/67154184-ae74-44d5-9c3c-3dc95bbc9f90/P8/Dir_lammps/cost_table.out
Collected 136 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 64
Total log files (incl. subruns) = 136
Total wall time = 12:10:37
Total seconds = 43837
Total GPU hours = 12.18
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 584.6257606287638
STD_LMP = 41.64743299494301
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.21038241
PBE_energy_eV_per_atom = -5.17498112
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.21832784
PBE_energy_eV_per_atom = -5.18243957
DH_LMP_raw_PBE = -0.00794543 eV/atom
DH_LMP_PBE = -0.00794543 eV/atom
DH_PBE = -0.00745845 eV/atom
Cp_solid_PBE = 2.25382881e-04 eV/atom/K
Cp_liquid_PBE = 2.78739101e-04 eV/atom/K
Cp_avg_PBE = 2.52060991e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = -0.00745845 eV/atom
MT_PBE = 548.79386465 K
Phosphorus - black
1.0
3.3164000511 0.0000000000 0.0000000000
0.0000000000 10.4840002060 0.0000000000
0.0000000000 0.0000000000 4.3793001175
P
8
Direct
0.000000000 0.101620004 0.080679998
0.000000000 0.898379982 0.919319987
0.000000000 0.398379982 0.580680013
0.000000000 0.601620018 0.419319987
0.500000000 0.601620018 0.080679998
0.500000000 0.398379982 0.919319987
0.500000000 0.898379982 0.580680013
0.500000000 0.101620004 0.419319987
No output files have been received yet.