======================================================================================================= 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: -5.6197795800000003 -7.9475697800000003 6.4891556799999996 -2.8098912900000004 7.9475698399999999 8.1114537499999990 -10.302931470000001 2.6491899399999999 -4.8668759100000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.699 11.699 11.699 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.7745486858054116E-002 -1.3480554772724579E-002 -7.2794795584300076E-002 -6.1005902054486985E-002 5.9099420596896948E-002 1.7157910441388063E-002 4.6697911884288207E-002 6.0707284913309192E-002 -4.2028120250460911E-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/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps ['Zr', 'N'] elements: ['Zr', '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 = -9428.756690 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 21240.429700 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 5578.721010 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -9428.756690 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -2025.265424 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 = 26340.745500 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -34024.460100 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -5856.482960 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 26340.745500 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 9642.612290 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 = 22442.767500 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -35074.680100 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -6896.638020 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 22442.767500 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 6673.953870 New scale = 1.00875 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 32333.819500 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = -16200.142980 Step reduced to 0.005 New scale = 1.0137500000000002 ============================== Iteration 3 Current scale = 1.0137500000000002 Pressure = 8766.321150 Step reduced to 0.0025 New scale = 1.01625 ============================== Iteration 4 Current scale = 1.01625 Pressure = -3391.230704 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/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 = 6615.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6618.0693554213185 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: 1.01625 ============================== Iteration 1 Current scale = 1.01625 Pressure = 148193.094000 New scale = 1.02625 ============================== Iteration 2 Current scale = 1.02625 Pressure = 101140.835400 New scale = 1.0362500000000001 ============================== Iteration 3 Current scale = 1.0362500000000001 Pressure = 66313.160680 New scale = 1.0462500000000001 ============================== Iteration 4 Current scale = 1.0462500000000001 Pressure = 29774.004500 New scale = 1.0562500000000001 ============================== Iteration 5 Current scale = 1.0562500000000001 Pressure = 2244.109160 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/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 = 9718.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9741.6215500359267 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: 1.0562500000000001 ============================== Iteration 1 Current scale = 1.0562500000000001 Pressure = 28705.226570 New scale = 1.0662500000000001 ============================== Iteration 2 Current scale = 1.0662500000000001 Pressure = 4022.859100 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12779.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12760.235576129071 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0662500000000001 ============================== Iteration 1 Current scale = 1.0662500000000001 Pressure = 35648.123600 New scale = 1.0762500000000002 ============================== Iteration 2 Current scale = 1.0762500000000002 Pressure = 23677.102000 New scale = 1.0862500000000002 ============================== Iteration 3 Current scale = 1.0862500000000002 Pressure = 6651.570120 New scale = 1.0962500000000002 ============================== Iteration 4 Current scale = 1.0962500000000002 Pressure = -6783.561710 Step reduced to 0.005 New scale = 1.0912500000000003 ============================== Iteration 5 Current scale = 1.0912500000000003 Pressure = -4772.209430 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17728.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17726.837462977684 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0912500000000003 ============================== Iteration 1 Current scale = 1.0912500000000003 Pressure = -10695.538749 Step reduced to 0.005 New scale = 1.0862500000000004 ============================== Iteration 2 Current scale = 1.0862500000000004 Pressure = -3253.221820 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17723.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17745.207586580378 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0662500000000001 ============================== Iteration 1 Current scale = 1.0662500000000001 Pressure = 12819.689290 New scale = 1.0762500000000002 ============================== Iteration 2 Current scale = 1.0762500000000002 Pressure = -2001.530910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0762500000000002 ============================== Iteration 1 Current scale = 1.0762500000000002 Pressure = -13097.443450 Step reduced to 0.005 New scale = 1.0712500000000003 ============================== Iteration 2 Current scale = 1.0712500000000003 Pressure = 11095.149490 Step reduced to 0.0025 New scale = 1.0737500000000002 ============================== Iteration 3 Current scale = 1.0737500000000002 Pressure = -605.799750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0737500000000002 ============================== Iteration 1 Current scale = 1.0737500000000002 Pressure = 3071.610360 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps ['Zr', 'N'] elements: ['Zr', '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/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.out Collected 10 folders Wrote phase_pred.csv Label counts: solid = 6 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 2800 | 1 | 0 | 1 3600 | 1 | 2 | 3 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3571.56 K Uncertainty = 18004.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3571.5570349999998 17945.091210862367 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 2 3 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0737500000000002 ============================== Iteration 1 Current scale = 1.0737500000000002 Pressure = -18275.514560 Step reduced to 0.005 New scale = 1.0687500000000003 ============================== Iteration 2 Current scale = 1.0687500000000003 Pressure = -16522.460490 New scale = 1.0637500000000004 ============================== Iteration 3 Current scale = 1.0637500000000004 Pressure = 5767.054324 Step reduced to 0.0025 New scale = 1.0662500000000004 ============================== Iteration 4 Current scale = 1.0662500000000004 Pressure = -8202.796410 Step reduced to 0.00125 New scale = 1.0650000000000004 ============================== Iteration 5 Current scale = 1.0650000000000004 Pressure = -214.495480 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0737500000000002 ============================== Iteration 1 Current scale = 1.0737500000000002 Pressure = 4610.462120 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0862500000000004 ============================== Iteration 1 Current scale = 1.0862500000000004 Pressure = -1730.769920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0862500000000004 ============================== Iteration 1 Current scale = 1.0862500000000004 Pressure = -9470.019300 Step reduced to 0.005 New scale = 1.0812500000000005 ============================== Iteration 2 Current scale = 1.0812500000000005 Pressure = -8886.114490 New scale = 1.0762500000000006 ============================== Iteration 3 Current scale = 1.0762500000000006 Pressure = 6777.071020 Step reduced to 0.0025 New scale = 1.0787500000000005 ============================== Iteration 4 Current scale = 1.0787500000000005 Pressure = 4463.979020 Converged! 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 = 1261.905730 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3392.49 K Uncertainty = 271.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3391.4036938865643 272.29812006942217 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 1 3 4 4000 0 4 4 4400 0 1 1 === Find next job to run === 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 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 = -8871.876860 Step reduced to 0.005 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = 2026.123220 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 = 1001.793560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = 5517.108323 New scale = 1.0700000000000005 ============================== Iteration 2 Current scale = 1.0700000000000005 Pressure = -10560.826176 Step reduced to 0.005 New scale = 1.0650000000000006 ============================== Iteration 3 Current scale = 1.0650000000000006 Pressure = -8867.027330 New scale = 1.0600000000000007 ============================== Iteration 4 Current scale = 1.0600000000000007 Pressure = 3830.166400 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 10 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 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3518.74 K Uncertainty = 105.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3519.0417909400244 106.09055669393226 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 4000 0 4 4 4400 0 1 1 current fit 1 3519.0417909400244 106.09055669393226 possibilities: current fit 0 3519.0417909400244 106.09055669393226 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 -10.002893 0.129750 1007.609912 12.635767 -677.221990 -0.00000044 down 1.480e-08 1500/1 -9.939009 0.195954 1521.732085 12.825951 -1939.321832 0.00000033 up 8.240e-09 2000/1 -9.839551 0.253568 1969.145225 13.039865 4966.095606 0.00000052 up 4.290e-08 2800/1 -9.665456 0.365642 2839.489100 13.519636 11418.345030 -0.00003174 down 2.100e-07 3200/1 -9.479806 0.413699 3212.687120 14.575990 -10759.612510 -0.00002394 down 7.990e-07 3200/2 -9.542369 0.415611 3227.531600 14.365116 -44961.850600 -0.00003611 down 1.010e-07 3200/3 -9.616140 0.419038 3254.147105 13.794168 -2691.849617 -0.00003432 down 2.620e-07 3200/4 -9.610219 0.420980 3269.229810 13.971130 -21554.485020 -0.00003827 down 8.840e-08 3600/1 -9.234998 0.456791 3547.324310 15.549633 -8146.001780 0.00000132 up 1.290e-06 3600/2 -9.057422 0.459390 3567.510280 16.171946 36024.095200 0.00002643 up 4.000e-05 3600/3 -9.095333 0.461226 3581.766325 16.213089 10605.987589 0.00001615 up 3.670e-05 3600/4 -9.078198 0.458519 3560.742240 16.114135 30910.730620 0.00001873 up 3.540e-05 4000/1 -8.931476 0.517375 4017.804655 17.371107 10305.078438 0.00001087 up 9.090e-05 4000/2 -8.937720 0.507092 3937.948895 17.279967 10249.969855 0.00001235 up 7.820e-05 4000/3 -8.951777 0.505898 3928.679860 17.006669 19222.744688 0.00001978 up 8.740e-05 4000/4 -8.943236 0.509204 3954.350545 17.155932 19299.963314 0.00001420 up 8.060e-05 4400/1 -8.828629 0.561962 4364.059740 17.791907 8982.973566 0.00001388 up 1.170e-04 500/1 -10.062488 0.064038 497.300858 12.449207 488.930243 0.00000012 up 1.070e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 10 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 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3519.03 K Uncertainty = 106.65 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/c20f7ce4-9835-4bb4-8250-6e0ddd7e096a/ZrN/Dir_lammps/cost_table.out Collected 75 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 75 Total wall time = 56:56:02 Total seconds = 204962 Total GPU hours = 56.93 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3519.032902409425 STD_LMP = 106.64983882045239 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.52341833 PBE_energy_eV_per_atom = -9.60974178 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.04505063 PBE_energy_eV_per_atom = -9.13163403 DH_LMP_raw_PBE = 0.47836770 eV/atom DH_LMP_PBE = 0.39681733 eV/atom DH_PBE = 0.39655738 eV/atom Cp_solid_PBE = 2.29595278e-04 eV/atom/K Cp_liquid_PBE = 2.80094539e-04 eV/atom/K Cp_avg_PBE = 2.54844909e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.47810775 eV/atom MT_PBE = 3516.72762772 K