======================================================================================================= 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: -4.5626879999999996 6.4526120000000002 -7.9028039999999997 -9.1253720000000005 -6.4526120000000002 -4.0000000005591119E-006 -4.5626879999999996 6.4526120000000002 7.9028039999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.176 11.176 11.176 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.6528167390066126E-002 -7.3056371757575581E-002 -3.6528204367509455E-002 5.1658672331042675E-002 -5.1658681901504223E-002 5.1658646184028566E-002 -6.3268682862437170E-002 0.0000000000000000 6.3268682862437170E-002 In SUPER-cell, number of atoms: 32 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [32, 32] solid atom IDs: 1:64 liquid atom IDs: 65:128 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 = 12010.126860 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 5206.093370 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -832.292412 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 24282.568700 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 19072.724500 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 13410.273120 New scale = 1.05 ============================== Iteration 4 Current scale = 1.05 Pressure = 9706.468350 New scale = 1.06 ============================== Iteration 5 Current scale = 1.06 Pressure = 5727.595460 New scale = 1.07 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 12860.164430 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 7861.108640 New scale = 1.09 ============================== Iteration 3 Current scale = 1.09 Pressure = 7186.749440 New scale = 1.1 ============================== Iteration 4 Current scale = 1.1 Pressure = 4974.130420 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 13006.618860 New scale = 1.11 ============================== Iteration 2 Current scale = 1.11 Pressure = 11079.402790 New scale = 1.12 ============================== Iteration 3 Current scale = 1.12 Pressure = 6943.460290 New scale = 1.1300000000000001 ============================== Iteration 4 Current scale = 1.1300000000000001 Pressure = 6323.269511 New scale = 1.1400000000000001 ============================== Iteration 5 Current scale = 1.1400000000000001 Pressure = 5928.259800 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7608.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7606.3162760266450 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 7838.003560 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 4949.568800 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7614.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7625.7465732784594 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 6021.162500 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 2800.259620 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1154.40 K Uncertainty = 7376.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7372.0772490839581 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 2201.533270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 2194.692442 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 2182.137784 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 4241.667590 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 6100.870430 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 2666.922796 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 1281.286404 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 3 | 1 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1137.27 K Uncertainty = 79.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1137.0520155294546 80.285484641150674 500 1 0 1 1000 1 0 1 1125 3 1 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3539.308330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 5490.021530 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 151.381650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 1519.136820 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 3 | 1 | 4 1125 | 3 | 1 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1117.17 K Uncertainty = 2689.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1117.1690440000000 2692.2075684092374 500 1 0 1 1000 3 1 4 1125 3 1 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 15147.483200 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 9127.967160 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 4854.513390 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 750, 750, 1 Adaptive temp step = 100 750 Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 1000 | 3 | 1 | 4 1125 | 3 | 1 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1114.15 K Uncertainty = 2677.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1114.1500344999999 2675.0750092382546 500 1 0 1 750 1 0 1 1000 3 1 4 1125 3 1 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K 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 = 8564.928337 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 3241.261970 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 875, 875, 1 Adaptive temp step = 100 875 Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 1 | 0 | 1 1000 | 3 | 1 | 4 1125 | 3 | 1 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1281.07 K Uncertainty = 471.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1280.1570498061847 468.40924969112706 500 1 0 1 750 1 0 1 875 1 0 1 1000 3 1 4 1125 3 1 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 4417.809100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 6220.256570 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 3795.506270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2416.852509 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 3 | 1 | 4 1125 | 3 | 1 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1148.54 K Uncertainty = 98.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1148.7294015500138 99.279053507316547 500 1 0 1 750 1 0 1 875 4 0 4 1000 3 1 4 1125 3 1 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1148.7294015500138 99.279053507316547 possibilities: current fit 1 1148.9636880451933 99.559337926073084 possibilities: 500.00000000000000 2 0 2 1 1147.6894518308336 96.835423014677716 750.00000000000000 2 0 2 1 1146.1798158758327 91.620394570929392 750.00000000000000 2 0 2 1 1146.3047954112637 91.900920543584817 875.00000000000000 8 0 8 1 1143.0786060470991 73.963020826705957 875.00000000000000 7 1 8 1 1091.7775397430000 1370.9745886191515 1000.0000000000000 6 2 8 1 1151.2629710106178 112.66122541303734 1000.0000000000000 7 1 8 1 1154.2678382573645 70.921351059020424 1125.0000000000000 6 2 8 1 1191.3734668781628 129.58330215404936 1125.0000000000000 3 5 8 1 1079.1033482642245 49.124459978582848 1250.0000000000000 0 8 8 1 1106.8358067521410 47.057394364452648 1250.0000000000000 3 5 8 1 1183.1455936800000 2161.2223770536139 1500.0000000000000 0 2 2 1 1135.0571799195122 72.440339014912126 1500.0000000000000 0 2 2 1 1134.8849656284933 72.517747250684295 2000.0000000000000 0 2 2 1 1139.5699082477233 78.974394219472046 625.00000000000000 4 0 4 1 1143.7274161193882 86.658640473579936 812.50000000000000 4 0 4 1 1142.3885942474478 76.966835821462453 937.50000000000000 3 1 4 1 1175.0597701246845 187.65693049843148 1062.5000000000000 3 1 4 1 1158.1004887154409 98.246268030503003 1187.5000000000000 1 3 4 1 1123.0459867139652 59.412181000948678 1375.0000000000000 0 4 4 1 1117.4161699139577 51.554091712581460 1750.0000000000000 0 4 4 1 1128.1632853799372 60.560472653281259 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 2 MD duplicate(s) at 1500.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 4524.811602 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 3 | 1 | 4 1125 | 3 | 1 | 4 1250 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1134.81 K Uncertainty = 71.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1134.4246240700822 72.536040917499705 500 1 0 1 750 1 0 1 875 4 0 4 1000 3 1 4 1125 3 1 4 1250 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 1134.4246240700822 72.536040917499705 possibilities: current fit 1 1134.9219385830211 72.537659932925692 possibilities: 500.00000000000000 2 0 2 1 1134.9407485787967 72.084082875447848 750.00000000000000 2 0 2 1 1134.2663053292049 70.523355995871967 750.00000000000000 2 0 2 1 1134.9122198562347 71.105510063446360 875.00000000000000 8 0 8 1 1135.7808103081684 62.283474092316290 875.00000000000000 7 1 8 1 1149.6204428621731 150.44173444945878 1000.0000000000000 6 2 8 1 1132.0599505668201 76.946594518784238 1000.0000000000000 7 1 8 1 1147.1030490161527 58.600270987049612 1125.0000000000000 6 2 8 1 1166.3260232514156 77.271427610861878 1125.0000000000000 3 5 8 1 1077.9664467741079 46.745712909153141 1250.0000000000000 0 8 8 1 1106.0371772478927 45.969695201691522 1250.0000000000000 3 5 8 1 1368.1497201854945 489.50770409868090 1500.0000000000000 0 4 4 1 1125.0584879627686 58.053101007857833 1500.0000000000000 0 4 4 1 1125.1824286506658 58.102442527319376 2000.0000000000000 0 2 2 1 1131.5326266534134 66.645846588530148 625.00000000000000 4 0 4 1 1134.2484841022374 69.770247933654076 812.50000000000000 4 0 4 1 1134.2147955369464 64.419755971897942 937.50000000000000 3 1 4 1 1132.6835735856389 97.598356639759345 1062.5000000000000 3 1 4 1 1142.8675620565489 68.670358448442343 1187.5000000000000 1 3 4 1 1120.0350519893889 53.996406649861690 1375.0000000000000 0 4 4 1 1116.6137808005024 49.987845746714640 1750.0000000000000 0 4 4 1 1125.1942883286501 57.383801290721088 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 3760.114870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 3342.157461 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 3 | 1 | 4 1125 | 3 | 1 | 4 1250 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1125.18 K Uncertainty = 58.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1125.2171991903469 58.405743168023584 500 1 0 1 750 1 0 1 875 4 0 4 1000 3 1 4 1125 3 1 4 1250 0 4 4 1500 0 4 4 2000 0 1 1 current fit 1 1125.2171991903469 58.405743168023584 possibilities: current fit 1 1125.2325028060209 58.224419648044041 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------ 1000/1 -3.606109 0.129747 1011.669565 25.814822 -2098.000695 -0.00000538 down 3.750e-07 P1 (1) 1000/2 -3.598667 0.128253 1000.024562 26.203262 -2458.853042 -0.00000481 down 9.150e-09 1000/3 -3.526307 0.129397 1008.937404 29.127683 -3171.999560 -0.00000421 down 1.920e-05 P1 (1) 1000/4 -3.581837 0.129272 1007.968449 27.231384 -5296.527735 -0.00000783 down 1.430e-06 P1 (1) 1125/1 -3.546169 0.143906 1122.072935 27.614531 -2591.769597 -0.00000267 down 9.330e-07 P1 (1) 1125/2 -3.549123 0.145537 1134.785735 27.716738 -3244.693985 -0.00000287 down 1.050e-06 P1 (1) 1125/3 -3.570326 0.147111 1147.061060 27.173525 -3538.097655 -0.00000434 down 2.230e-07 P1 (1) 1125/4 -3.457424 0.143145 1116.133855 30.288170 2090.080936 0.00000330 up 5.970e-05 P1 (1) 1250/1 -3.443749 0.160917 1254.713890 30.680526 2812.953600 0.00000307 up 7.260e-05 P1 (1) 1250/2 -3.438291 0.158761 1237.902865 30.781226 2700.038600 0.00000427 up 6.990e-05 P1 (1) 1250/3 -3.438150 0.159883 1246.647850 31.071280 2287.126530 0.00000305 up 5.180e-05 P1 (1) 1250/4 -3.433804 0.160512 1251.554755 31.156574 1038.474351 0.00000386 up 9.250e-05 P1 (1) 1500/1 -3.395997 0.191293 1491.556385 32.476451 3747.561092 0.00000355 up 1.240e-04 P1 (1) 1500/2 -3.392477 0.190160 1482.722135 32.375928 3084.986060 0.00000425 up 8.620e-05 P1 (1) 1500/3 -3.386397 0.188341 1468.540050 32.481029 2830.546620 0.00000322 up 1.280e-04 P1 (1) 1500/4 -3.404433 0.192534 1501.240040 32.358213 3547.953382 0.00000116 up 1.280e-04 P1 (1) 2000/1 -3.309569 0.252921 1972.090780 36.278650 4632.889455 0.00000182 up 2.010e-04 P1 (1) 500/1 -3.704388 0.065066 507.333191 23.140128 1020.738491 -0.00000045 down 1.360e-07 750/1 -3.662536 0.095804 747.011069 24.005518 861.140801 -0.00000250 down 1.640e-07 P1 (1) 875/1 -3.640030 0.113409 884.278871 24.701797 981.835505 -0.00000357 down 9.760e-08 P1 (1) 875/2 -3.631751 0.112811 879.615531 25.220778 -2419.043261 -0.00000522 down 1.850e-07 P1 (1) 875/3 -3.635573 0.113054 881.513356 24.944657 -908.004370 -0.00000665 down 1.950e-07 P1 (1) 875/4 -3.622280 0.115572 901.144348 25.587974 -3425.321205 -0.00000614 down 8.760e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 3 | 1 | 4 1125 | 3 | 1 | 4 1250 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1125.24 K Uncertainty = 58.21 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/cost_table.out Collected 67 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 67 Total wall time = 4:33:23 Total seconds = 16403 Total GPU hours = 4.56 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 1125.239122132438 STD_LMP = 58.2110715617891 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.59964591 PBE_energy_eV_per_atom = -3.24063193 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.45484529 PBE_energy_eV_per_atom = -3.11760616 DH_LMP_raw_PBE = 0.14480062 eV/atom DH_LMP_PBE = 0.10084751 eV/atom DH_PBE = 0.07907266 eV/atom Cp_solid_PBE = 2.39570462e-04 eV/atom/K Cp_liquid_PBE = 1.99960590e-04 eV/atom/K Cp_avg_PBE = 2.19765526e-04 eV/atom/K DeltaT_PBE = 200.00 K DH_raw_PBE = 0.12302577 eV/atom MT_PBE = 882.27910364 K