======================================================================================================= 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