======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 12.222068000000000 4.7563219999999999 10.474530000000000 0.0000000000000000 -9.5126439999999999 5.2372649999999998 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.222 11.504 10.859 85.587 90.000 90.000 In UNIT-cell, number of atoms: 8 4 total: 12 Inverse Matrix is: 0.0000000000000000 4.2049297755702826E-002 -8.4098595511405652E-002 -0.0000000000000000 7.6375741918730491E-002 3.8187870959365246E-002 8.1819214227903170E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 80 40 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps ['W', 'C'] elements: ['W', 'C'] counts: [80, 40] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = -21482.690400 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 18188.332960 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -1575.694360 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 26174.100700 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -57853.254800 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -16803.205690 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 26174.100500 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 3264.145082 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9999999999999999 ============================== Iteration 1 Current scale = 0.9999999999999999 Pressure = 70859.367000 New scale = 1.0099999999999998 ============================== Iteration 2 Current scale = 1.0099999999999998 Pressure = -5565.505320 Step reduced to 0.005 New scale = 1.005 ============================== Iteration 3 Current scale = 1.005 Pressure = 27590.633510 Step reduced to 0.0025 New scale = 1.0074999999999998 ============================== Iteration 4 Current scale = 1.0074999999999998 Pressure = 15782.935864 New scale = 1.0099999999999998 ============================== Iteration 5 Current scale = 1.0099999999999998 Pressure = -4450.221170 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0099999999999998 ============================== Iteration 1 Current scale = 1.0099999999999998 Pressure = 23304.075140 New scale = 1.0199999999999998 ============================== Iteration 2 Current scale = 1.0199999999999998 Pressure = -30779.170290 Step reduced to 0.005 New scale = 1.015 ============================== Iteration 3 Current scale = 1.015 Pressure = -7175.008220 New scale = 1.01 ============================== Iteration 4 Current scale = 1.01 Pressure = 27378.340757 Step reduced to 0.0025 New scale = 1.0125 ============================== Iteration 5 Current scale = 1.0125 Pressure = 13485.009080 New scale = 1.015 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6617.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6621.5479140349398 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.015 ============================== Iteration 1 Current scale = 1.015 Pressure = 39453.579000 New scale = 1.025 ============================== Iteration 2 Current scale = 1.025 Pressure = -7966.434840 Step reduced to 0.005 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 17092.375930 Step reduced to 0.0025 New scale = 1.0225 ============================== Iteration 4 Current scale = 1.0225 Pressure = -4252.391090 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10780.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10793.275799535610 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.015 ============================== Iteration 1 Current scale = 1.015 Pressure = 25654.355860 New scale = 1.025 ============================== Iteration 2 Current scale = 1.025 Pressure = -34688.377990 Step reduced to 0.005 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -8538.028604 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = 20697.789200 Step reduced to 0.0025 New scale = 1.0175 ============================== Iteration 5 Current scale = 1.0175 Pressure = 11129.260723 New scale = 1.02 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10442.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10439.963522645101 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -6332.819370 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 27272.697600 Step reduced to 0.0025 New scale = 1.0175 ============================== Iteration 3 Current scale = 1.0175 Pressure = 8881.697300 New scale = 1.02 ============================== Iteration 4 Current scale = 1.02 Pressure = -528.805760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -7184.617670 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 23178.758240 Step reduced to 0.0025 New scale = 1.0175 ============================== Iteration 3 Current scale = 1.0175 Pressure = 7063.122140 New scale = 1.02 ============================== Iteration 4 Current scale = 1.02 Pressure = 1653.474020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -1048.518568 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0225 ============================== Iteration 1 Current scale = 1.0225 Pressure = -11187.606110 Step reduced to 0.005 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = 22006.130440 Step reduced to 0.0025 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 11435.956380 New scale = 1.0225 ============================== Iteration 4 Current scale = 1.0225 Pressure = -1326.097080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0225 ============================== Iteration 1 Current scale = 1.0225 Pressure = -2706.032308 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0225 ============================== Iteration 1 Current scale = 1.0225 Pressure = 1831.491300 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/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 --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 3 | 1 | 4 2800 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2574.02 K Uncertainty = 10084.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2574.0237182000005 10121.966992471287 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 4 2800 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.015 ============================== Iteration 1 Current scale = 1.015 /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps ['W', 'C'] elements: ['W', 'C'] counts: [80, 40] solid atom IDs: 1:120 liquid atom IDs: 121:240 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/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 --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 3 | 1 | 4 2800 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2574.02 K Uncertainty = 10093.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2574.0237182000005 10112.785563887935 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 4 2800 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.015 ============================== Iteration 1 Current scale = 1.015 Pressure = -5731.897679 Step reduced to 0.005 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 25580.925150 Step reduced to 0.0025 New scale = 1.0125 ============================== Iteration 3 Current scale = 1.0125 Pressure = 7074.378390 New scale = 1.015 ============================== Iteration 4 Current scale = 1.015 Pressure = 3812.262940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.015 ============================== Iteration 1 Current scale = 1.015 Pressure = 1014.942980 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.015 ============================== Iteration 1 Current scale = 1.015 Pressure = -10326.369110 Step reduced to 0.005 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 20590.290540 Step reduced to 0.0025 New scale = 1.0125 ============================== Iteration 3 Current scale = 1.0125 Pressure = 10996.181750 New scale = 1.015 ============================== Iteration 4 Current scale = 1.015 Pressure = -5864.344702 Step reduced to 0.00125 New scale = 1.01375 ============================== Iteration 5 Current scale = 1.01375 Pressure = 3093.200360 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0225 ============================== Iteration 1 Current scale = 1.0225 Pressure = 8463.796552 New scale = 1.0325 ============================== Iteration 2 Current scale = 1.0325 Pressure = -35366.344630 Step reduced to 0.005 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = -5316.527560 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = 19742.341260 Step reduced to 0.0025 New scale = 1.0250000000000001 ============================== Iteration 5 Current scale = 1.0250000000000001 Pressure = 1298.664280 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 1 | 3 | 4 3200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2590.15 K Uncertainty = 11208.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2590.1474503980003 11266.693237555572 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 1 3 4 3200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 13528.355912 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -48089.311430 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -22347.772471 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = -4978.754120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 9320.840594 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -45802.465730 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -22955.590166 New scale = 1.0250000000000006 ============================== Iteration 4 Current scale = 1.0250000000000006 Pressure = -358.789690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 7962.243940 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = -46516.464900 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 3 Current scale = 1.0300000000000007 Pressure = -15674.478200 New scale = 1.0250000000000008 ============================== Iteration 4 Current scale = 1.0250000000000008 Pressure = 4757.776830 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2595.31 K Uncertainty = 177.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2594.9252916063879 176.67195659853164 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 1 3 4 3200 0 4 4 current fit 1 2594.9252916063879 176.67195659853164 possibilities: current fit 1 2594.7903700783750 176.80171119991476 possibilities: 500.00000000000000 2 0 2 1 2594.2532468620861 177.85282777918846 1000.0000000000000 2 0 2 1 2594.5134839512043 177.23023023150463 1000.0000000000000 2 0 2 1 2594.3433925503368 176.94098750094588 1500.0000000000000 2 0 2 1 2594.0686036253755 171.81922871699865 1500.0000000000000 2 0 2 1 2594.6522728686718 172.96002987185736 2000.0000000000000 8 0 8 1 2603.4853393155040 147.01773675269487 2000.0000000000000 7 1 8 1 2655.2236543595459 499.32269919252070 2400.0000000000000 6 2 8 1 2607.4338828347641 164.78077379886537 2400.0000000000000 5 3 8 1 2538.2676396885458 181.96711386722467 2800.0000000000000 2 6 8 1 2577.9573943431456 142.93646248639226 2800.0000000000000 3 5 8 1 2668.7496666556990 203.94683110172775 3200.0000000000000 0 8 8 1 2559.1740443210329 131.34992435911713 750.00000000000000 4 0 4 1 2595.1144610080723 177.78771433245194 1250.0000000000000 4 0 4 1 2593.7438946427751 171.88357435734957 1750.0000000000000 4 0 4 1 2596.6760341703002 157.30025266238079 2200.0000000000000 3 1 4 1 2579.4179790170756 220.18965718205425 2600.0000000000000 2 2 4 1 2598.6150076314248 154.53258315048652 3000.0000000000000 0 4 4 1 2545.8973681516895 125.58357690400197 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3000, 3000, 4 Adaptive temp step = 100 3000 Start running job (temp, id) 3000 1000 ... Using closest available scale or default: 1.0250000000000008 ============================== Iteration 1 Current scale = 1.0250000000000008 Pressure = -8881.277430 Step reduced to 0.005 New scale = 1.020000000000001 ============================== Iteration 2 Current scale = 1.020000000000001 Pressure = 22373.175130 Step reduced to 0.0025 New scale = 1.0225000000000009 ============================== Iteration 3 Current scale = 1.0225000000000009 Pressure = 799.820080 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps ['W', 'C'] elements: ['W', 'C'] counts: [80, 40] solid atom IDs: 1:120 liquid atom IDs: 121:240 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2594.07 K Uncertainty = 176.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2595.2430749653004 178.09502197110945 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 1 3 4 3200 0 4 4 current fit 1 2595.2430749653004 178.09502197110945 possibilities: current fit 1 2595.1464396417850 177.11037621652875 possibilities: 500.00000000000000 2 0 2 1 2594.7109360311169 177.80689870783732 1000.0000000000000 2 0 2 1 2594.7929321356210 175.61169151403502 1000.0000000000000 2 0 2 1 2593.9755062391291 176.53119610029705 1500.0000000000000 2 0 2 1 2595.5987130322551 174.21656925699014 1500.0000000000000 2 0 2 1 2594.4668009186498 172.45678709713516 2000.0000000000000 8 0 8 1 2603.5513996371283 147.18268828753361 2000.0000000000000 7 1 8 1 2655.5736213195096 495.39672875399742 2400.0000000000000 6 2 8 1 2607.6840504630600 164.09029750293334 2400.0000000000000 5 3 8 1 2539.7361748817739 181.90722312420027 2800.0000000000000 2 6 8 1 2577.4566714293201 144.11590488118938 2800.0000000000000 3 5 8 1 2667.1227184505883 202.84633652634608 3200.0000000000000 0 8 8 1 2559.4915545811546 130.95956740963052 750.00000000000000 4 0 4 1 2595.1053347905631 177.21763745236430 1250.0000000000000 4 0 4 1 2595.1483287120982 172.03434571112717 1750.0000000000000 4 0 4 1 2595.1626458498135 157.86599534817819 2200.0000000000000 3 1 4 1 2579.7975015951397 219.16632772897577 2600.0000000000000 2 2 4 1 2598.8000300826698 154.15792959961414 3000.0000000000000 0 4 4 1 2545.7637585061138 125.39701172326517 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3000, 3000, 4 Adaptive temp step = 100 3000 Start running job (temp, id) 3000 1000 ... Using closest available scale or default: 1.0250000000000008 ============================== Iteration 1 Current scale = 1.0250000000000008 Pressure = -9471.907730 Step reduced to 0.005 New scale = 1.020000000000001 ============================== Iteration 2 Current scale = 1.020000000000001 Pressure = 13683.769540 Step reduced to 0.0025 New scale = 1.0225000000000009 ============================== Iteration 3 Current scale = 1.0225000000000009 Pressure = -379.740360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1100 ... Using scale from current temperature folder: 1.0225000000000009 ============================== Iteration 1 Current scale = 1.0225000000000009 Pressure = 12241.663690 New scale = 1.0325000000000009 ============================== Iteration 2 Current scale = 1.0325000000000009 Pressure = -43827.543000 Step reduced to 0.005 New scale = 1.027500000000001 ============================== Iteration 3 Current scale = 1.027500000000001 Pressure = -7923.625386 New scale = 1.022500000000001 ============================== Iteration 4 Current scale = 1.022500000000001 Pressure = 4842.635530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1200 ... Using scale from current temperature folder: 1.022500000000001 ============================== Iteration 1 Current scale = 1.022500000000001 Pressure = 16504.943070 New scale = 1.032500000000001 ============================== Iteration 2 Current scale = 1.032500000000001 Pressure = -37280.822780 Step reduced to 0.005 New scale = 1.0275000000000012 ============================== Iteration 3 Current scale = 1.0275000000000012 Pressure = -12500.278906 New scale = 1.0225000000000013 ============================== Iteration 4 Current scale = 1.0225000000000013 Pressure = 9291.545090 Step reduced to 0.0025 New scale = 1.0250000000000012 ============================== Iteration 5 Current scale = 1.0250000000000012 Pressure = -6543.741617 Step reduced to 0.00125 New scale = 1.0237500000000013 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1300 ... Using scale from current temperature folder: 1.0237500000000013 ============================== Iteration 1 Current scale = 1.0237500000000013 Pressure = 268.970380 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 1 | 3 | 4 3000 | 0 | 4 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2546.19 K Uncertainty = 125.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2545.3695305441188 125.50451989514228 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 1 3 4 3000 0 4 4 3200 0 4 4 current fit 1 2545.3695305441188 125.50451989514228 possibilities: current fit 1 2545.8807177937583 125.36070598649025 possibilities: 500.00000000000000 2 0 2 1 2545.6662323400042 125.17287665648587 1000.0000000000000 2 0 2 1 2545.6501921563290 125.05645755144630 1000.0000000000000 2 0 2 1 2545.2676129733513 125.54997528753012 1500.0000000000000 2 0 2 1 2546.0369914412095 124.59035345402474 1500.0000000000000 2 0 2 1 2546.1305633195966 124.29583676370706 2000.0000000000000 8 0 8 1 2560.1194306772804 113.10851569076311 2000.0000000000000 7 1 8 1 2455.4170423903347 151.33157555222357 2400.0000000000000 6 2 8 1 2551.6493890887805 102.76770366192724 2400.0000000000000 5 3 8 1 2486.4849749378932 112.23899026850722 2800.0000000000000 2 6 8 1 2553.8397866995178 120.64409834834805 2800.0000000000000 3 5 8 1 2606.4711435915369 128.24290850498681 3000.0000000000000 0 8 8 1 2530.8812568755498 114.54540788040237 3000.0000000000000 1 7 8 1 2568.3346409958003 136.87620839255487 3200.0000000000000 0 8 8 1 2540.7760678987111 117.51120309745424 750.00000000000000 4 0 4 1 2545.3054622598784 125.77403858187235 1250.0000000000000 4 0 4 1 2545.9053794760575 124.64531304859406 1750.0000000000000 4 0 4 1 2550.7154077337213 119.94553109307842 2200.0000000000000 3 1 4 1 2498.2817325665737 122.87809773668087 2600.0000000000000 2 2 4 1 2561.1623327806578 106.64853762216823 2900.0000000000000 0 4 4 1 2522.2754901954172 111.77124615678578 3100.0000000000000 0 4 4 1 2536.5684881741090 115.82873851904658 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -8761.883699 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 16384.744210 Step reduced to 0.0025 New scale = 1.0175 ============================== Iteration 3 Current scale = 1.0175 Pressure = 10423.605828 New scale = 1.02 ============================== Iteration 4 Current scale = 1.02 Pressure = -10264.772493 Step reduced to 0.00125 New scale = 1.01875 ============================== Iteration 5 Current scale = 1.01875 Pressure = -12902.650120 New scale = 1.0175 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 8819.088905 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -46394.532300 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = -12256.039320 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = 17570.022168 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 5 Current scale = 1.0200000000000002 Pressure = -10953.576390 Step reduced to 0.00125 New scale = 1.0187500000000003 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = -5277.231610 Step reduced to 0.005 New scale = 1.0137500000000004 ============================== Iteration 2 Current scale = 1.0137500000000004 Pressure = 37204.364160 Step reduced to 0.0025 New scale = 1.0162500000000003 ============================== Iteration 3 Current scale = 1.0162500000000003 Pressure = 23460.166300 New scale = 1.0187500000000003 ============================== Iteration 4 Current scale = 1.0187500000000003 Pressure = -1473.437024 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = -202.638690 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps ['W', 'C'] elements: ['W', 'C'] counts: [80, 40] solid atom IDs: 1:120 liquid atom IDs: 121:240 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 5 | 2 | 7 2800 | 1 | 3 | 4 3000 | 0 | 4 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2531.46 K Uncertainty = 110.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2531.8714276150104 109.36048461884934 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 5 2 7 2800 1 3 4 3000 0 4 4 3200 0 4 4 current fit 1 2531.8714276150104 109.36048461884934 possibilities: current fit 1 2532.3897186573176 109.76650152970480 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 -11.582230 0.127787 992.738059 12.969368 -389.386941 0.00000005 up 1.640e-08 1500/1 -11.486391 0.194254 1509.105635 13.200170 -23357.341900 0.00000182 up 7.700e-08 2000/1 -11.408176 0.256690 1994.151770 13.149209 21200.144980 -0.00001594 down 6.190e-08 2000/2 -11.419157 0.257619 2001.364920 13.160164 18594.208279 -0.00000680 down 9.430e-08 2000/3 -11.420761 0.257724 2002.180620 13.117880 27910.473300 -0.00001811 down 2.080e-08 2000/4 -11.407786 0.255300 1983.346875 13.161203 19395.958140 -0.00002149 down 1.340e-08 2400/1 -11.287637 0.313461 2435.184150 13.451702 -3650.158232 -0.00002878 down 1.130e-06 2400/2 -11.202915 0.308056 2393.199330 13.468462 14110.077235 -0.00001261 down 3.740e-06 2400/3 -11.349662 0.313231 2433.398220 13.294680 14659.749565 -0.00003197 down 2.450e-08 2400/4 -11.231296 0.308059 2393.219730 13.443362 7626.098864 -0.00001539 down 2.170e-06 2400/5 -11.350964 0.311386 2419.063775 13.256548 22422.914880 -0.00003190 down 5.430e-08 2400/6 -11.237736 0.317511 2466.651585 13.470132 583.143124 -0.00002164 down 3.460e-06 2400/7 -11.212754 0.314445 2442.834375 13.558046 -1657.171504 -0.00001512 down 2.410e-07 2800/1 -11.105079 0.364854 2834.444620 13.740238 -7262.763822 -0.00001554 down 4.850e-06 2800/2 -11.038806 0.356064 2766.153150 13.717038 13714.306030 0.00000880 up 7.070e-06 2800/3 -11.034241 0.363966 2827.545295 13.779381 4572.988264 0.00000410 up 1.250e-05 2800/4 -11.176415 0.370427 2877.735255 13.636907 -9181.195029 -0.00002686 down 9.380e-07 3000/1 -10.912805 0.377052 2929.207535 13.947258 9256.953695 0.00001563 up 1.800e-05 3000/2 -10.906429 0.382623 2972.485605 13.967406 208.823463 0.00001245 up 1.820e-05 3000/3 -10.915334 0.382194 2969.151955 13.958049 6707.911816 0.00001014 up 1.820e-05 3000/4 -10.986115 0.386831 3005.179790 13.910159 -6141.583285 -0.00000037 down 5.970e-06 3200/1 -10.792133 0.408554 3173.935995 14.215283 3809.260673 0.00002124 up 3.520e-05 3200/2 -10.811513 0.406161 3155.341710 14.182757 10365.612463 0.00002162 up 3.100e-05 3200/3 -10.794113 0.417887 3246.438410 14.241218 -3421.271067 0.00002238 up 3.820e-05 3200/4 -10.823115 0.411432 3196.297965 14.215011 -3848.603606 0.00000993 up 3.110e-05 500/1 -11.666338 0.063669 494.624407 12.844340 -1848.085932 -0.00000003 down 9.200e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 5 | 2 | 7 2800 | 1 | 3 | 4 3000 | 0 | 4 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2532.59 K Uncertainty = 109.45 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/1eabe535-5f17-4b62-b367-899f2d157b01/W8C4/Dir_lammps/cost_table.out Collected 122 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 26 Total log files (incl. subruns) = 122 Total wall time = 81:28:20 Total seconds = 293300 Total GPU hours = 81.47 ==================================== === PBE correction === N rows with PBE energy = 15 MT_LMP = 2532.591732799803 STD_LMP = 109.45430651536454 SOLID (PBE present only): lammps_poteng_eV_per_atom = -11.33901862 PBE_energy_eV_per_atom = -11.30729863 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -11.13864342 PBE_energy_eV_per_atom = -11.10217755 DH_LMP_raw_PBE = 0.20037521 eV/atom DH_LMP_PBE = 0.09487560 eV/atom DH_PBE = 0.09962147 eV/atom Cp_solid_PBE = 1.95369652e-04 eV/atom/K Cp_liquid_PBE = 5.76804449e-04 eV/atom/K Cp_avg_PBE = 2.93054478e-04 eV/atom/K DeltaT_PBE = 360.00 K DH_raw_PBE = 0.20512108 eV/atom MT_PBE = 2659.27719418 K