======================================================================================================= 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: 5.5257063700000000 7.8145278899999990 6.3805384800000002 2.7628531999999999 -7.8145278899999990 7.9756700699999987 10.130461700000000 -2.6048426299999998 -4.7854008299999986 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.503 11.503 11.503 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.8388062912847659E-002 1.3710014284069275E-002 7.4034145886335140E-002 6.2044495085232479E-002 -6.0105618474934223E-002 -1.7450010336098668E-002 4.7492919275678447E-002 6.1740795058381981E-002 -4.2743627348110595E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps ['Hf', 'N'] elements: ['Hf', 'N'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 = -11637.521230 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 22570.470300 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 5166.704740 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -11637.521230 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -3254.061726 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 26661.533800 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -40947.155800 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -9379.082170 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 26661.533800 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 8227.417840 New scale = 1.00375 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 18296.373000 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -45480.059300 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -14002.021330 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 18296.487200 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 2138.221992 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 51367.479300 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -9596.564540 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = 21831.292800 Step reduced to 0.0025 New scale = 1.0137500000000002 ============================== Iteration 4 Current scale = 1.0137500000000002 Pressure = 5169.189430 New scale = 1.01625 ============================== Iteration 5 Current scale = 1.01625 Pressure = -9499.472320 Step reduced to 0.00125 New scale = 1.0150000000000001 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/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 = 6634.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6626.5239761251305 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 174408.286000 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 122935.718600 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 73774.289800 New scale = 1.0450000000000002 ============================== Iteration 4 Current scale = 1.0450000000000002 Pressure = 43796.652400 New scale = 1.0550000000000002 ============================== Iteration 5 Current scale = 1.0550000000000002 Pressure = 11673.630470 New scale = 1.0650000000000002 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9749.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9738.9150466431529 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 12132.586050 New scale = 1.0750000000000002 ============================== Iteration 2 Current scale = 1.0750000000000002 Pressure = -7716.405820 Step reduced to 0.005 New scale = 1.0700000000000003 ============================== Iteration 3 Current scale = 1.0700000000000003 Pressure = 257.225290 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/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 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14268.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14291.732794053567 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = -24081.123920 Step reduced to 0.005 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = -3851.295255 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 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 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14357.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14377.327968243164 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -11509.254602 Step reduced to 0.005 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = -12859.657400 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = 3123.767920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -9085.537240 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = 15714.629510 Step reduced to 0.0025 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = -3806.058137 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 1396.522110 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0650000000000004 ============================== Iteration 1 Current scale = 1.0650000000000004 Pressure = -10145.269350 Step reduced to 0.005 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = -4628.072790 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps ['Hf', 'N'] elements: ['Hf', 'N'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out Collected 10 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 3 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 | 3 | 1 | 4 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2827.48 K Uncertainty = 13783.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2827.4771040000001 13757.398660154102 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 3 1 4 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 50754.852220 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 7557.705817 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -37213.865930 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = -15073.094800 New scale = 1.0250000000000004 ============================== Iteration 5 Current scale = 1.0250000000000004 Pressure = -62.538464 Converged! Now running full trajectory... Completed! ============================== 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: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = -6970.647930 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = 14665.116450 Step reduced to 0.0025 New scale = 1.0575000000000006 ============================== Iteration 3 Current scale = 1.0575000000000006 Pressure = 20977.895900 New scale = 1.0600000000000005 ============================== Iteration 4 Current scale = 1.0600000000000005 Pressure = -3662.181650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = 8168.617380 New scale = 1.0700000000000005 ============================== Iteration 2 Current scale = 1.0700000000000005 Pressure = -17642.127819 Step reduced to 0.005 New scale = 1.0650000000000006 ============================== Iteration 3 Current scale = 1.0650000000000006 Pressure = -8319.931450 New scale = 1.0600000000000007 ============================== Iteration 4 Current scale = 1.0600000000000007 Pressure = 3776.161510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0600000000000007 ============================== Iteration 1 Current scale = 1.0600000000000007 Pressure = 1270.258485 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 3 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 | 3 | 1 | 4 3200 | 3 | 1 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3319.74 K Uncertainty = 13005.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3319.7356410999996 13007.462990865461 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 3 1 4 3200 3 1 4 3600 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 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 21135.271780 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -16298.448170 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -4113.562890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 9868.737911 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -32666.033520 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -2718.276890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 12224.271980 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -42165.244810 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = -16760.978330 New scale = 1.0350000000000008 ============================== Iteration 4 Current scale = 1.0350000000000008 Pressure = 23026.256500 Step reduced to 0.0025 New scale = 1.0375000000000008 ============================== Iteration 5 Current scale = 1.0375000000000008 Pressure = -4329.358155 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps ['Hf', 'N'] elements: ['Hf', 'N'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 3 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 | 0 | 3 2800 | 3 | 1 | 4 3200 | 3 | 1 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3308.67 K Uncertainty = 12088.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3308.6684260132997 12053.319127391218 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 0 3 2800 3 1 4 3200 3 1 4 3600 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 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 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 1300 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = 2464.498030 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = -4697.705170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = -521.094460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = -9910.500380 Step reduced to 0.005 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = 21572.045220 Step reduced to 0.0025 New scale = 1.0675000000000003 ============================== Iteration 3 Current scale = 1.0675000000000003 Pressure = 16391.822858 New scale = 1.0700000000000003 ============================== Iteration 4 Current scale = 1.0700000000000003 Pressure = 10701.731120 New scale = 1.0725000000000002 ============================== Iteration 5 Current scale = 1.0725000000000002 Pressure = 13735.472190 New scale = 1.0750000000000002 Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 6 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3173.36 K Uncertainty = 9447.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3173.3615392417560 9473.5493554588938 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 3 1 4 3600 0 4 4 current fit 1 3173.3615392417560 9473.5493554588938 possibilities: current fit 1 3173.3615392417560 9453.9135485081715 possibilities: 500.00000000000000 2 0 2 1 3173.3615392417560 9424.1634056797775 1000.0000000000000 2 0 2 1 3180.1487706568560 9221.7879159316508 1000.0000000000000 2 0 2 1 3180.1487706568560 9227.9124122084231 1500.0000000000000 2 0 2 1 3183.6710321333003 8966.8031001763993 1500.0000000000000 2 0 2 1 3183.6710321333003 8956.3870269170438 2000.0000000000000 2 0 2 1 3176.1460360686524 8763.5137512702495 2000.0000000000000 2 0 2 1 3176.1460360686524 8748.1615399507191 2400.0000000000000 8 0 8 1 3182.9261182974105 1118.7994560033394 2400.0000000000000 7 1 8 1 3100.9462566848815 10796.010452077326 2800.0000000000000 6 2 8 1 3129.7763591171038 9566.7070519388944 2800.0000000000000 7 1 8 1 3214.6335824543680 1900.7913324941148 3200.0000000000000 6 2 8 1 3272.4241529208903 9698.5440620404515 3200.0000000000000 3 5 8 1 3065.8756492281204 188.96664561669860 3600.0000000000000 0 8 8 1 3144.6969202990317 160.16095065678158 750.00000000000000 4 0 4 1 3180.1487706568560 9024.5827128973760 1250.0000000000000 4 0 4 1 3183.6710321333003 8127.6362567775213 1750.0000000000000 4 0 4 1 3195.9097300481499 6952.4311864234833 2200.0000000000000 4 0 4 1 3184.7672968225802 1450.0459021878103 2600.0000000000000 3 1 4 1 3111.3251160591353 10254.768246435506 3000.0000000000000 3 1 4 1 3187.3486304614398 9207.6978596439640 3400.0000000000000 1 3 4 1 3269.3574066567985 373.82417330057336 === 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 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 8 MD duplicate(s) at 3600.0000000000000 K 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 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 8 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1400 ... Using scale from current temperature folder: 1.0750000000000002 ============================== Iteration 1 Current scale = 1.0750000000000002 Pressure = -17777.417570 Step reduced to 0.005 New scale = 1.0700000000000003 ============================== Iteration 2 Current scale = 1.0700000000000003 Pressure = -1492.025860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1500 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = 3287.580540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1600 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = -1095.677183 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1700 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = -2415.077530 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 8 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 3 | 1 | 4 3600 | 2 | 6 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3283.77 K Uncertainty = 10161.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3283.7701726874202 10210.931239884498 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 3 1 4 3600 2 6 8 === 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 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 1 MD duplicate(s) at 4000.0000000000000 K 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 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = 18967.277000 New scale = 1.0800000000000003 ============================== Iteration 2 Current scale = 1.0800000000000003 Pressure = -5843.690950 Step reduced to 0.005 New scale = 1.0750000000000004 ============================== Iteration 3 Current scale = 1.0750000000000004 Pressure = 19073.791230 Step reduced to 0.0025 New scale = 1.0775000000000003 ============================== Iteration 4 Current scale = 1.0775000000000003 Pressure = 9983.964330 New scale = 1.0800000000000003 ============================== Iteration 5 Current scale = 1.0800000000000003 Pressure = 7529.223400 New scale = 1.0825000000000002 Now running full trajectory... /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps ['Hf', 'N'] elements: ['Hf', 'N'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 8 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 3 | 1 | 4 3600 | 2 | 6 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3283.77 K Uncertainty = 10173.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3283.7701726874202 10183.577352825365 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 3 1 4 3600 2 6 8 === 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 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 1 MD duplicate(s) at 4000.0000000000000 K 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 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = 22445.946000 New scale = 1.0800000000000003 ============================== Iteration 2 Current scale = 1.0800000000000003 Pressure = -10080.434130 Step reduced to 0.005 New scale = 1.0750000000000004 ============================== Iteration 3 Current scale = 1.0750000000000004 Pressure = 9444.963460 Step reduced to 0.0025 New scale = 1.0775000000000003 ============================== Iteration 4 Current scale = 1.0775000000000003 Pressure = 2318.211000 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 9 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 3 | 1 | 4 3600 | 2 | 6 | 8 4000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3279.84 K Uncertainty = 10410.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3279.8361992705600 10389.811833310725 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 3 1 4 3600 2 6 8 4000 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 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 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 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = -3711.871370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = 6865.937500 New scale = 1.0875000000000004 ============================== Iteration 2 Current scale = 1.0875000000000004 Pressure = -16043.603390 Step reduced to 0.005 New scale = 1.0825000000000005 ============================== Iteration 3 Current scale = 1.0825000000000005 Pressure = -10491.668660 New scale = 1.0775000000000006 ============================== Iteration 4 Current scale = 1.0775000000000006 Pressure = 9733.885710 Step reduced to 0.0025 New scale = 1.0800000000000005 ============================== Iteration 5 Current scale = 1.0800000000000005 Pressure = -10121.506600 Step reduced to 0.00125 New scale = 1.0787500000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0787500000000005 ============================== Iteration 1 Current scale = 1.0787500000000005 Pressure = 891.482860 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 12 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 3 | 1 | 4 3600 | 2 | 6 | 8 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3282.25 K Uncertainty = 216.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3281.8798225333603 215.55837534530198 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 3 1 4 3600 2 6 8 4000 0 4 4 current fit 1 3281.8798225333603 215.55837534530198 possibilities: current fit 1 3281.6731438616266 216.08299279737321 possibilities: 500.00000000000000 2 0 2 1 3281.2710619003451 215.97090935701775 1000.0000000000000 2 0 2 1 3281.4556378723119 214.64156898884403 1000.0000000000000 2 0 2 1 3283.2538153203641 215.93225726598436 1500.0000000000000 2 0 2 1 3281.5492525161485 213.89552688678663 1500.0000000000000 2 0 2 1 3280.1370155146742 213.53077382014271 2000.0000000000000 2 0 2 1 3282.5032468428581 209.13619047913858 2000.0000000000000 2 0 2 1 3281.7703834580320 207.93266670705191 2400.0000000000000 8 0 8 1 3293.6734576959079 181.22963386737081 2400.0000000000000 7 1 8 1 3277.2515907345760 387.77857538129115 2800.0000000000000 6 2 8 1 3268.5424254029804 221.57819964743481 2800.0000000000000 7 1 8 1 3328.4648906285120 167.27246684746675 3200.0000000000000 6 2 8 1 3345.7748561451076 201.88856878155485 3200.0000000000000 4 4 8 1 3179.7407415376629 188.25281105491621 3600.0000000000000 4 12 16 1 3245.0406480531228 169.63046926643037 3600.0000000000000 6 10 16 1 3389.4809170343578 252.13089917099919 4000.0000000000000 0 8 8 1 3233.8176253183001 163.91999498738028 750.00000000000000 4 0 4 1 3280.5822552210648 214.79247125383580 1250.0000000000000 4 0 4 1 3280.9447088858219 211.84907840889431 1750.0000000000000 4 0 4 1 3280.8244666641826 203.99366088011641 2200.0000000000000 4 0 4 1 3286.9940202903235 189.98626877551240 2600.0000000000000 3 1 4 1 3257.0102780903840 271.47331041330068 3000.0000000000000 3 1 4 1 3300.9299922554078 199.53873009403097 3400.0000000000000 2 2 4 1 3307.4237114191437 203.32783481878235 3800.0000000000000 0 4 4 1 3220.6896896800999 160.96568398701046 === 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 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3800.0000000000000 K 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 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3800, 3800, 4 Adaptive temp step = 100 3800 Start running job (temp, id) 3800 1000 ... Using closest available scale or default: 1.0787500000000005 ============================== Iteration 1 Current scale = 1.0787500000000005 Pressure = 5916.544160 New scale = 1.0887500000000006 ============================== Iteration 2 Current scale = 1.0887500000000006 Pressure = -22312.226720 Step reduced to 0.005 New scale = 1.0837500000000007 ============================== Iteration 3 Current scale = 1.0837500000000007 Pressure = -10571.584590 New scale = 1.0787500000000008 ============================== Iteration 4 Current scale = 1.0787500000000008 Pressure = -6601.173580 New scale = 1.0737500000000009 ============================== Iteration 5 Current scale = 1.0737500000000009 Pressure = 3078.447780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3800 1100 ... Using scale from current temperature folder: 1.0737500000000009 ============================== Iteration 1 Current scale = 1.0737500000000009 Pressure = 6592.308471 New scale = 1.0837500000000009 ============================== Iteration 2 Current scale = 1.0837500000000009 Pressure = -9434.506420 Step reduced to 0.005 New scale = 1.078750000000001 ============================== Iteration 3 Current scale = 1.078750000000001 Pressure = -18034.406280 New scale = 1.073750000000001 ============================== Iteration 4 Current scale = 1.073750000000001 Pressure = 6617.208740 Step reduced to 0.0025 New scale = 1.076250000000001 ============================== Iteration 5 Current scale = 1.076250000000001 Pressure = -1889.641240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3800 1200 ... Using scale from current temperature folder: 1.076250000000001 ============================== Iteration 1 Current scale = 1.076250000000001 Pressure = -5051.194990 Step reduced to 0.005 New scale = 1.0712500000000011 ============================== Iteration 2 Current scale = 1.0712500000000011 Pressure = -9712.469850 New scale = 1.0662500000000013 ============================== Iteration 3 Current scale = 1.0662500000000013 Pressure = 4401.218260 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3800 1300 ... Using scale from current temperature folder: 1.0662500000000013 ============================== Iteration 1 Current scale = 1.0662500000000013 Pressure = 14381.080000 New scale = 1.0762500000000013 ============================== Iteration 2 Current scale = 1.0762500000000013 Pressure = 2716.057120 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps ['Hf', 'N'] elements: ['Hf', 'N'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out Collected 31 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 15 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 3 | 1 | 4 3600 | 2 | 6 | 8 3800 | 0 | 3 | 3 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3230.45 K Uncertainty = 166.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3229.0643175642622 167.19711009940710 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 3 1 4 3600 2 6 8 3800 0 3 3 4000 0 4 4 === 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 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3800.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3800.0000000000000 K 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 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 3800, 3800, 4 Adaptive temp step = 100 3800 Start running job (temp, id) 3800 1300 ... Using scale from current temperature folder: 1.0762500000000013 ============================== Iteration 1 Current scale = 1.0762500000000013 Pressure = 962.408894 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 3800, 3800, 4 Adaptive temp step = 100 3800 Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out Collected 32 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 16 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 3 | 1 | 4 3600 | 2 | 6 | 8 3800 | 0 | 4 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3220.03 K Uncertainty = 161.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3219.9101574166925 161.51272918485574 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 3 1 4 3600 2 6 8 3800 0 4 4 4000 0 4 4 current fit 1 3219.9101574166925 161.51272918485574 possibilities: current fit 1 3219.5510027315395 161.51388102744562 possibilities: 500.00000000000000 2 0 2 1 3220.2616592400241 161.14658475089834 1000.0000000000000 2 0 2 1 3219.5040259345997 161.77852568868767 1000.0000000000000 2 0 2 1 3221.5710050037987 161.23017460663951 1500.0000000000000 2 0 2 1 3220.4189441047733 161.24431011191575 1500.0000000000000 2 0 2 1 3221.3197240800637 160.59950003650454 2000.0000000000000 2 0 2 1 3222.3202485599045 158.42491616271599 2000.0000000000000 2 0 2 1 3221.3782713033556 159.50293059533891 2400.0000000000000 8 0 8 1 3239.3611459647573 145.16638413749135 2400.0000000000000 7 1 8 1 3122.2725194136774 195.26549988084861 2800.0000000000000 6 2 8 1 3193.2271939102943 151.50064082588503 2800.0000000000000 7 1 8 1 3275.0040136884068 130.66273163631604 3200.0000000000000 6 2 8 1 3280.7756303689862 137.56199644688684 3200.0000000000000 4 4 8 1 3143.2466201443635 150.64524204536406 3600.0000000000000 4 12 16 1 3221.0661397203971 151.54733215244497 3600.0000000000000 6 10 16 1 3310.4251204068350 167.86103065430410 3800.0000000000000 0 8 8 1 3198.0847914100300 146.88251244622151 3800.0000000000000 1 7 8 1 3231.9746011732782 164.35751286145549 4000.0000000000000 0 8 8 1 3207.4251730309948 148.75536062117220 750.00000000000000 4 0 4 1 3220.6132434788733 161.20150693109400 1250.0000000000000 4 0 4 1 3219.9851582393785 160.88646745810328 1750.0000000000000 4 0 4 1 3221.5810969018794 159.28414428916261 2200.0000000000000 4 0 4 1 3230.0567895921131 151.01623384257510 2600.0000000000000 3 1 4 1 3154.7430133362932 170.30837252095654 3000.0000000000000 3 1 4 1 3234.7735344571292 140.12165902611741 3400.0000000000000 2 2 4 1 3251.9244161108818 150.66805099408313 3700.0000000000000 0 4 4 1 3189.0544904003018 146.58064912541516 3900.0000000000000 0 4 4 1 3203.5558010495961 148.11738909908811 === 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 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3800.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 K 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 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 3800, 3800, 4 Adaptive temp step = 100 3800 2800, 2800, 8 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1400 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 8310.296090 New scale = 1.0625000000000004 ============================== Iteration 2 Current scale = 1.0625000000000004 Pressure = -30880.821610 Step reduced to 0.005 New scale = 1.0575000000000006 ============================== Iteration 3 Current scale = 1.0575000000000006 Pressure = -19456.997115 New scale = 1.0525000000000007 ============================== Iteration 4 Current scale = 1.0525000000000007 Pressure = 4582.071590 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1500 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = 1074.751120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1600 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -2781.237818 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1700 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = 8854.865358 New scale = 1.0625000000000007 ============================== Iteration 2 Current scale = 1.0625000000000007 Pressure = -20279.150320 Step reduced to 0.005 New scale = 1.0575000000000008 ============================== Iteration 3 Current scale = 1.0575000000000008 Pressure = -11345.166950 New scale = 1.0525000000000009 ============================== Iteration 4 Current scale = 1.0525000000000009 Pressure = 6356.826960 Step reduced to 0.0025 New scale = 1.0550000000000008 ============================== Iteration 5 Current scale = 1.0550000000000008 Pressure = 272.327650 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out Collected 36 folders Wrote phase_pred.csv Label counts: solid = 20 liquid = 16 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 | 4 | 0 | 4 2800 | 7 | 1 | 8 3200 | 3 | 1 | 4 3600 | 2 | 6 | 8 3800 | 0 | 4 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3275.31 K Uncertainty = 130.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3275.7244313585152 130.02798043059866 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 7 1 8 3200 3 1 4 3600 2 6 8 3800 0 4 4 4000 0 4 4 current fit 1 3275.7244313585152 130.02798043059866 possibilities: current fit 1 3274.9921491388973 130.42970247340710 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 -10.780915 0.128352 996.750768 12.010002 -897.650765 0.00000036 up 5.560e-09 1500/1 -10.715018 0.191320 1485.742400 12.163190 708.656480 0.00000080 up 3.070e-10 2000/1 -10.621625 0.257074 1996.374175 12.379059 2069.078270 -0.00000037 down 1.710e-08 2400/1 -10.568949 0.309369 2402.479300 12.430654 20145.808250 -0.00000409 down 3.660e-08 2400/2 -10.598693 0.308973 2399.404435 12.316038 26132.360900 -0.00001146 down 8.370e-09 2400/3 -10.582758 0.311924 2422.324950 12.284825 38728.351750 -0.00000990 down 2.460e-08 2400/4 -10.573256 0.302229 2347.038345 12.272638 43159.728550 -0.00001111 down 9.820e-08 2800/1 -10.497947 0.367668 2855.221880 12.643569 12810.035634 -0.00004801 down 5.630e-07 2800/2 -10.410979 0.368112 2858.665325 13.147618 1020.656700 -0.00002238 down 5.850e-06 2800/3 -10.443060 0.367897 2856.998655 12.927053 -8035.969288 -0.00003219 down 2.700e-06 2800/4 -10.476679 0.363013 2819.067800 12.802290 -6265.925035 -0.00003612 down 7.330e-07 2800/5 -10.538217 0.364333 2829.320525 12.408532 37619.113750 -0.00003603 down 9.750e-08 2800/6 -10.521438 0.363698 2824.391645 12.558358 18360.531535 -0.00004020 down 3.970e-07 2800/7 -10.504510 0.368518 2861.817040 12.594008 21147.215526 -0.00003626 down 1.540e-07 2800/8 -10.409758 0.363901 2825.966345 13.059198 -12386.826391 -0.00002869 down 5.050e-08 3200/1 -10.292019 0.417996 3246.056750 13.595717 -76.331362 -0.00002955 down 5.330e-06 3200/2 -10.388319 0.419576 3258.323230 13.165521 -15763.143749 -0.00003909 down 9.710e-08 3200/3 -10.341091 0.419649 3258.891510 13.444160 -37929.392035 -0.00003657 down 5.160e-07 3200/4 -10.351531 0.422147 3278.288750 13.377960 -30146.290425 -0.00003384 down 1.370e-06 3600/1 -9.893308 0.456736 3546.897115 15.261017 26872.637465 0.00002044 up 1.250e-05 3600/2 -9.917239 0.463071 3596.097780 15.279686 -2584.908691 0.00001314 up 1.760e-05 3600/3 -9.998534 0.465699 3616.505265 14.905887 -8817.913310 0.00000098 up 7.700e-06 3600/4 -9.929609 0.456639 3546.145410 15.112877 12748.250809 0.00001140 up 7.090e-06 3600/5 -10.006120 0.465455 3614.608475 14.898128 -7023.409170 -0.00000080 down 6.580e-06 3600/6 -10.043148 0.459734 3570.178420 14.667899 -7162.660568 -0.00000657 down 1.430e-06 3600/7 -10.019461 0.466525 3622.916855 15.113039 -19186.603587 -0.00000512 down 1.090e-06 3600/8 -10.026460 0.472266 3667.497500 14.832606 -10296.869112 -0.00000538 down 9.090e-06 3800/1 -9.792978 0.484911 3765.699335 15.811250 29230.281330 0.00002599 up 3.370e-05 3800/2 -9.802209 0.485091 3767.097765 15.810339 19080.915150 0.00002245 up 3.280e-05 3800/3 -9.891339 0.482619 3747.896265 15.176009 21438.166276 0.00001790 up 1.770e-05 3800/4 -9.820554 0.485553 3770.687915 15.757817 24224.241170 0.00002194 up 3.930e-05 4000/1 -9.766190 0.517431 4018.244480 15.999158 24732.062220 0.00001721 up 4.980e-05 4000/2 -9.755935 0.515286 4001.579880 16.160735 20066.767609 0.00001948 up 6.080e-05 4000/3 -9.758071 0.515900 4006.350665 15.939599 22968.035065 0.00002026 up 3.690e-05 4000/4 -9.742944 0.514573 3996.046365 16.216188 23269.091370 0.00001680 up 6.380e-05 500/1 -10.841347 0.064452 500.516097 11.845402 -410.988776 -0.00000021 down 4.770e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/summary.out Collected 36 folders Wrote phase_pred.csv Label counts: solid = 20 liquid = 16 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 | 4 | 0 | 4 2800 | 7 | 1 | 8 3200 | 3 | 1 | 4 3600 | 2 | 6 | 8 3800 | 0 | 4 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3275.79 K Uncertainty = 130.29 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/25ad8631-3738-408c-9152-5f1ba6dbd78a/HfN/Dir_lammps/cost_table.out Collected 142 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 36 Total log files (incl. subruns) = 142 Total wall time = 116:05:51 Total seconds = 417951 Total GPU hours = 116.10 ====================================