======================================================================================================= 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 -10.657164180000001 -7.9188089700000006 8.2294698799999999 0.0000000000000000 7.9188180300000006 8.2294699300000005 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.657 11.421 11.421 87.796 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: 0.0000000000000000 -6.3140772480489937E-002 6.3140772096863931E-002 0.0000000000000000 6.0757289570244725E-002 6.0757220057213679E-002 -9.3833592418203687E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 45 90 total: 135 POSCAR_STRCT atoms = 135 Accepted radius = 11 with 135 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps ['Zr', 'B'] elements: ['Zr', 'B'] counts: [45, 90] solid atom IDs: 1:135 liquid atom IDs: 136:270 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 = -1756.984768 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 22087.387700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -38177.666300 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -8490.780820 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 22087.241600 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 6452.843590 New scale = 1.0050000000000001 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 25036.738300 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -32694.281200 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -5105.123740 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 25022.731600 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = 10281.775760 New scale = 1.0100000000000002 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 111064.008400 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 65903.946800 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 26109.325590 New scale = 1.0400000000000003 ============================== Iteration 4 Current scale = 1.0400000000000003 Pressure = -27019.775650 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 5 Current scale = 1.0350000000000004 Pressure = 1511.805510 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/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 = 6617.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6612.8257419452220 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 51388.720110 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = 11152.667060 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = -14810.093950 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 4 Current scale = 1.0500000000000005 Pressure = -4820.570604 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/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 = 10788.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10802.960545673393 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 37894.684780 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -7524.027978 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = 15157.788400 Step reduced to 0.0025 New scale = 1.0425000000000004 ============================== Iteration 4 Current scale = 1.0425000000000004 Pressure = 2038.838250 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/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 = 10439.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10430.626575317072 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: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 5331.615430 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = -27008.893980 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = -16940.132150 New scale = 1.0425000000000006 ============================== Iteration 4 Current scale = 1.0425000000000006 Pressure = 987.194805 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 9700.046230 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = -27032.298840 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 3 Current scale = 1.0475000000000008 Pressure = -11128.038561 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = 14896.768830 Step reduced to 0.0025 New scale = 1.0450000000000008 ============================== Iteration 5 Current scale = 1.0450000000000008 Pressure = -8890.022890 Step reduced to 0.00125 New scale = 1.0437500000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0437500000000008 ============================== Iteration 1 Current scale = 1.0437500000000008 Pressure = 4126.980260 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: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -6552.459035 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = 18822.329690 Step reduced to 0.0025 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = 1837.306510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 11097.931160 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = -24148.346060 Step reduced to 0.005 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = -2083.418280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -7341.992172 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = 11508.205060 Step reduced to 0.0025 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = -550.483980 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 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 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2415.39 K Uncertainty = 8667.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2415.3869889735997 8654.6769609880157 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 4 2800 0 4 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: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -6705.456880 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 27598.488860 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 18839.438100 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = 9480.767170 New scale = 1.0375000000000003 ============================== Iteration 5 Current scale = 1.0375000000000003 Pressure = 4670.582740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -1733.412339 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -2547.893380 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 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2501.68 K Uncertainty = 179.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2501.4512950279400 176.35127885242628 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 4 4 current fit 1 2501.4512950279400 176.35127885242628 possibilities: current fit 0 2501.4512950279400 176.35127885242628 possibilities: === 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 2600.0000000000000 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 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0437500000000008 ============================== Iteration 1 Current scale = 1.0437500000000008 Pressure = 16770.852422 New scale = 1.0537500000000009 ============================== Iteration 2 Current scale = 1.0537500000000009 Pressure = -24234.354818 Step reduced to 0.005 New scale = 1.048750000000001 ============================== Iteration 3 Current scale = 1.048750000000001 Pressure = 1442.476904 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.048750000000001 ============================== Iteration 1 Current scale = 1.048750000000001 Pressure = -3578.967080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.048750000000001 ============================== Iteration 1 Current scale = 1.048750000000001 Pressure = -5053.551470 Step reduced to 0.005 New scale = 1.043750000000001 ============================== Iteration 2 Current scale = 1.043750000000001 Pressure = 11822.222700 Step reduced to 0.0025 New scale = 1.046250000000001 ============================== Iteration 3 Current scale = 1.046250000000001 Pressure = 5353.644900 New scale = 1.048750000000001 ============================== Iteration 4 Current scale = 1.048750000000001 Pressure = 497.647740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.048750000000001 ============================== Iteration 1 Current scale = 1.048750000000001 Pressure = -12247.974240 Step reduced to 0.005 New scale = 1.043750000000001 ============================== Iteration 2 Current scale = 1.043750000000001 Pressure = 19739.274700 Step reduced to 0.0025 New scale = 1.046250000000001 ============================== Iteration 3 Current scale = 1.046250000000001 Pressure = 6630.863200 New scale = 1.048750000000001 ============================== Iteration 4 Current scale = 1.048750000000001 Pressure = -5658.426111 Step reduced to 0.00125 New scale = 1.047500000000001 ============================== Iteration 5 Current scale = 1.047500000000001 Pressure = 7475.186325 Step reduced to 0.000625 New scale = 1.048125000000001 Now running full trajectory... Completed! ============================== 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0437500000000008 ============================== Iteration 1 Current scale = 1.0437500000000008 Pressure = 5483.528141 New scale = 1.0537500000000009 ============================== Iteration 2 Current scale = 1.0537500000000009 Pressure = -34475.230780 Step reduced to 0.005 New scale = 1.048750000000001 ============================== Iteration 3 Current scale = 1.048750000000001 Pressure = -14019.922990 New scale = 1.043750000000001 ============================== Iteration 4 Current scale = 1.043750000000001 Pressure = 4600.633030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.043750000000001 ============================== Iteration 1 Current scale = 1.043750000000001 Pressure = 1458.402410 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.043750000000001 ============================== Iteration 1 Current scale = 1.043750000000001 Pressure = 9578.638800 New scale = 1.053750000000001 ============================== Iteration 2 Current scale = 1.053750000000001 Pressure = -36516.203800 Step reduced to 0.005 New scale = 1.0487500000000012 ============================== Iteration 3 Current scale = 1.0487500000000012 Pressure = -16850.376330 New scale = 1.0437500000000013 ============================== Iteration 4 Current scale = 1.0437500000000013 Pressure = 10602.780370 Step reduced to 0.0025 New scale = 1.0462500000000012 ============================== Iteration 5 Current scale = 1.0462500000000012 Pressure = -14925.279771 Step reduced to 0.00125 New scale = 1.0450000000000013 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0450000000000013 ============================== Iteration 1 Current scale = 1.0450000000000013 Pressure = -8186.726884 Step reduced to 0.005 New scale = 1.0400000000000014 ============================== Iteration 2 Current scale = 1.0400000000000014 Pressure = 9725.727720 Step reduced to 0.0025 New scale = 1.0425000000000013 ============================== Iteration 3 Current scale = 1.0425000000000013 Pressure = 4263.578364 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 18 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 | 7 | 1 | 8 2600 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2649.39 K Uncertainty = 5915.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2649.3879038653240 5879.2879331984568 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 7 1 8 2600 4 0 4 2800 0 4 4 current fit 1 2649.3879038653240 5879.2879331984568 possibilities: current fit 0 2649.3879038653240 5879.2879331984568 possibilities: === 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 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 8 MD duplicate(s) at 2600.0000000000000 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 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 8 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1400 ... Using scale from current temperature folder: 1.048125000000001 ============================== Iteration 1 Current scale = 1.048125000000001 Pressure = 1094.123860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1500 ... Using scale from current temperature folder: 1.048125000000001 ============================== Iteration 1 Current scale = 1.048125000000001 Pressure = -2078.402936 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1600 ... Using scale from current temperature folder: 1.048125000000001 ============================== Iteration 1 Current scale = 1.048125000000001 Pressure = 8631.704670 New scale = 1.058125000000001 ============================== Iteration 2 Current scale = 1.058125000000001 Pressure = -30443.402610 Step reduced to 0.005 New scale = 1.0531250000000012 ============================== Iteration 3 Current scale = 1.0531250000000012 Pressure = -23179.786700 New scale = 1.0481250000000013 ============================== Iteration 4 Current scale = 1.0481250000000013 Pressure = 560.573930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1700 ... Using scale from current temperature folder: 1.0481250000000013 ============================== Iteration 1 Current scale = 1.0481250000000013 Pressure = 1308.991399 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 21 liquid = 6 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 | 7 | 1 | 8 2600 | 7 | 1 | 8 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2675.93 K Uncertainty = 6303.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2675.9262593298718 6293.5865485051463 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 7 1 8 2600 7 1 8 2800 0 4 4 current fit 1 2675.9262593298718 6293.5865485051463 possibilities: current fit 1 2675.9262593298718 6301.4060087215612 possibilities: 500.00000000000000 2 0 2 1 2675.9262593298718 6278.0898017461732 1000.0000000000000 2 0 2 1 2675.9262593298718 5854.5830902884463 1000.0000000000000 2 0 2 1 2675.9262593298718 5878.1093704788091 1500.0000000000000 2 0 2 1 2675.9262593298718 5752.1843461818462 1500.0000000000000 2 0 2 1 2675.9262593298718 5715.5550416410042 2000.0000000000000 8 0 8 1 2667.9506318700160 1062.8969402317198 2000.0000000000000 7 1 8 1 2788.9990157267084 6840.8517056345509 2400.0000000000000 14 2 16 1 2675.9115303278204 6229.9832346898047 2400.0000000000000 15 1 16 1 2774.1063290738339 236.88287013788695 2600.0000000000000 14 2 16 1 2696.2790791649736 6235.5672702129805 2600.0000000000000 7 9 16 1 2575.5007276207530 63.454878206710717 2800.0000000000000 0 8 8 1 2655.3542946982866 59.393153450275648 750.00000000000000 4 0 4 1 2675.9262593298718 5824.3785632318813 1250.0000000000000 4 0 4 1 2675.9262593298718 5366.4779432529367 1750.0000000000000 4 0 4 1 2675.9262593298718 4538.2460045838789 2200.0000000000000 3 1 4 1 2691.7467882959418 6819.8026850866981 2500.0000000000000 3 1 4 1 2667.4818303191582 6381.1153149973179 2700.0000000000000 1 3 4 1 2700.9456933752354 137.53311950191883 === 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 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 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 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 8 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1400 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = 6340.402796 New scale = 1.0600000000000007 ============================== Iteration 2 Current scale = 1.0600000000000007 Pressure = -24049.770280 Step reduced to 0.005 New scale = 1.0550000000000008 ============================== Iteration 3 Current scale = 1.0550000000000008 Pressure = -18113.622190 New scale = 1.050000000000001 ============================== Iteration 4 Current scale = 1.050000000000001 Pressure = -901.543600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1500 ... Using scale from current temperature folder: 1.050000000000001 ============================== Iteration 1 Current scale = 1.050000000000001 Pressure = 5472.992800 New scale = 1.060000000000001 ============================== Iteration 2 Current scale = 1.060000000000001 Pressure = -20963.411070 Step reduced to 0.005 New scale = 1.055000000000001 ============================== Iteration 3 Current scale = 1.055000000000001 Pressure = -6823.697690 New scale = 1.0500000000000012 ============================== Iteration 4 Current scale = 1.0500000000000012 Pressure = -268.758044 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1600 ... Using scale from current temperature folder: 1.0500000000000012 ============================== Iteration 1 Current scale = 1.0500000000000012 Pressure = 6167.550480 New scale = 1.0600000000000012 ============================== Iteration 2 Current scale = 1.0600000000000012 Pressure = -23446.976750 Step reduced to 0.005 New scale = 1.0550000000000013 ============================== Iteration 3 Current scale = 1.0550000000000013 Pressure = -16006.203240 New scale = 1.0500000000000014 ============================== Iteration 4 Current scale = 1.0500000000000014 Pressure = 1256.786340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1700 ... Using scale from current temperature folder: 1.0500000000000014 ============================== Iteration 1 Current scale = 1.0500000000000014 Pressure = -2660.570852 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.out Collected 31 folders Wrote phase_pred.csv Label counts: solid = 22 liquid = 9 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 | 7 | 1 | 8 2600 | 7 | 1 | 8 2800 | 1 | 7 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2725.05 K Uncertainty = 139.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2726.2790277450686 141.11312393220626 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 7 1 8 2600 7 1 8 2800 1 7 8 === 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 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 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 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 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: 1.0500000000000014 ============================== Iteration 1 Current scale = 1.0500000000000014 Pressure = 16397.148600 New scale = 1.0600000000000014 ============================== Iteration 2 Current scale = 1.0600000000000014 Pressure = -6599.347489 Step reduced to 0.005 New scale = 1.0550000000000015 ============================== Iteration 3 Current scale = 1.0550000000000015 Pressure = 7700.025872 Step reduced to 0.0025 New scale = 1.0575000000000014 ============================== Iteration 4 Current scale = 1.0575000000000014 Pressure = -11291.521120 Step reduced to 0.00125 New scale = 1.0562500000000015 ============================== Iteration 5 Current scale = 1.0562500000000015 Pressure = -1038.586940 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.out Collected 32 folders Wrote phase_pred.csv Label counts: solid = 22 liquid = 10 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 | 7 | 1 | 8 2600 | 7 | 1 | 8 2800 | 1 | 7 | 8 3200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2702.71 K Uncertainty = 93.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2702.5478950136544 92.973673987801462 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 7 1 8 2600 7 1 8 2800 1 7 8 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 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 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 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 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: 1.0562500000000015 ============================== Iteration 1 Current scale = 1.0562500000000015 Pressure = -1493.752140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0562500000000015 ============================== Iteration 1 Current scale = 1.0562500000000015 Pressure = -4618.789140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0562500000000015 ============================== Iteration 1 Current scale = 1.0562500000000015 Pressure = -2165.786980 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.out Collected 35 folders Wrote phase_pred.csv Label counts: solid = 22 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 | 7 | 1 | 8 2600 | 7 | 1 | 8 2800 | 1 | 7 | 8 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2684.57 K Uncertainty = 65.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2684.7477464960543 65.536006417967087 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 7 1 8 2600 7 1 8 2800 1 7 8 3200 0 4 4 current fit 1 2684.7477464960543 65.536006417967087 possibilities: current fit 1 2684.6030785847261 65.733303074405484 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 -8.155016 0.129595 1006.315579 10.625294 -4268.115325 0.00000015 up 5.520e-09 P6/mmm (191) 1500/1 -8.086210 0.194852 1513.044640 10.750969 -1119.942450 0.00000022 up 4.220e-09 P6/mmm (191) 2000/1 -7.927559 0.256408 1991.029570 10.846457 34018.117400 -0.00002565 down 2.140e-07 P1 (1) 2000/2 -7.929970 0.255348 1982.799260 10.781115 47258.714550 -0.00001523 down 4.560e-08 P1 (1) 2000/3 -7.994823 0.257769 2001.604195 10.691930 48513.401350 -0.00002363 down 7.870e-08 P1 (1) 2000/4 -7.839625 0.264842 2056.522480 11.287079 -16046.010085 -0.00003546 down 2.340e-06 P1 (1) 2400/1 -7.830391 0.314087 2438.912455 11.405995 -24739.858465 -0.00004918 down 2.570e-07 P1 (1) 2400/2 -7.620764 0.307435 2387.261060 11.789816 -10573.654885 -0.00001341 down 6.060e-06 P1 (1) 2400/3 -7.749362 0.319503 2480.970895 11.671990 -43341.549350 -0.00003856 down 9.390e-07 P1 (1) 2400/4 -7.768057 0.314057 2438.678995 11.360372 -1212.059960 -0.00002950 down 3.570e-07 P1 (1) 2400/5 -7.756932 0.314683 2443.543525 11.551325 -17924.017200 -0.00003989 down 1.030e-06 P1 (1) 2400/6 -7.800428 0.311511 2418.914040 11.441887 -27409.827900 -0.00003750 down 5.600e-07 P1 (1) 2400/7 -7.832736 0.309552 2403.700630 11.216483 2188.622460 -0.00004133 down 1.430e-07 P1 (1) 2400/8 -7.891839 0.311149 2416.099380 11.014655 25185.668568 -0.00003884 down 1.050e-07 P1 (1) 2600/1 -7.783268 0.335838 2607.814350 11.409007 -10280.217270 -0.00004246 down 2.660e-09 P1 (1) 2600/2 -7.784268 0.339183 2633.788930 11.482511 -27440.792990 -0.00004379 down 1.750e-07 P1 (1) 2600/3 -7.817619 0.337480 2620.561985 11.441061 -23310.494293 -0.00005139 down 2.690e-07 P1 (1) 2600/4 -7.802939 0.335505 2605.230035 11.335441 -584.187830 -0.00004235 down 2.060e-07 P1 (1) 2600/5 -7.787632 0.339318 2634.834285 11.489334 -23443.921835 -0.00004733 down 1.780e-06 P1 (1) 2600/6 -7.696070 0.347065 2694.995855 11.711926 -25902.027695 -0.00003135 down 3.950e-06 P1 (1) 2600/7 -7.688718 0.336905 2616.097080 11.720745 -30821.958630 -0.00003194 down 1.700e-06 P1 (1) 2600/8 -7.742744 0.337046 2617.198340 11.523343 -16844.858930 -0.00003641 down 2.440e-07 P1 (1) 2800/1 -7.592754 0.372121 2889.551780 11.964080 -21666.820800 -0.00002420 down 6.140e-06 P1 (1) 2800/2 -7.555644 0.364679 2831.767965 12.066584 -20025.273305 -0.00001544 down 1.360e-05 P1 (1) 2800/3 -7.606021 0.373936 2903.647690 11.909924 -19460.553385 -0.00002395 down 4.600e-06 2800/4 -7.511566 0.364819 2832.856955 12.045564 -4714.399940 -0.00000612 down 6.510e-06 P1 (1) 2800/5 -7.608553 0.365089 2834.947375 11.873463 -13958.075545 -0.00001991 down 9.060e-06 P1 (1) 2800/6 -7.545663 0.362907 2818.007005 12.031400 -9468.389207 -0.00001630 down 9.800e-06 P1 (1) 2800/7 -7.708628 0.367186 2851.232730 11.686457 -28447.694400 -0.00003669 down 9.670e-07 P1 (1) 2800/8 -7.653594 0.377509 2931.392785 11.948235 -45013.981050 -0.00003486 down 4.440e-06 P1 (1) 3200/1 -7.414897 0.418140 3246.899415 12.308641 -3057.831138 -0.00000280 down 2.460e-05 P1 (1) 3200/2 -7.388486 0.412631 3204.122685 12.444451 -11826.074930 -0.00000675 down 1.320e-05 P1 (1) 3200/3 -7.374086 0.406917 3159.752610 12.377544 -1394.015504 0.00000049 up 1.540e-05 P1 (1) 3200/4 -7.393202 0.413614 3211.753635 12.443736 -12182.424499 -0.00000315 down 2.280e-05 P1 (1) 500/1 -8.222181 0.063776 495.230120 10.467044 1255.517071 0.00000012 up 3.600e-09 P6/mmm (191) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/summary.out Collected 35 folders Wrote phase_pred.csv Label counts: solid = 22 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 | 7 | 1 | 8 2600 | 7 | 1 | 8 2800 | 1 | 7 | 8 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2684.66 K Uncertainty = 65.98 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/0f9989e9-b187-4aad-a8a2-8ab424bd7856/ZrB2/Dir_lammps/cost_table.out Collected 139 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 35 Total log files (incl. subruns) = 139 Total wall time = 8:44:31 Total seconds = 31471 Total GPU hours = 8.74 ==================================== === PBE correction === N rows with PBE energy = 24 MT_LMP = 2684.6616464170306 STD_LMP = 65.98272547374522 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.80257598 PBE_energy_eV_per_atom = -7.82786462 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.63239650 PBE_energy_eV_per_atom = -7.65950780 DH_LMP_raw_PBE = 0.17017947 eV/atom DH_LMP_PBE = 0.10814538 eV/atom DH_PBE = 0.10632273 eV/atom Cp_solid_PBE = 2.23809158e-04 eV/atom/K Cp_liquid_PBE = 3.57760448e-04 eV/atom/K Cp_avg_PBE = 2.90784803e-04 eV/atom/K DeltaT_PBE = 213.33 K DH_raw_PBE = 0.16835682 eV/atom MT_PBE = 2639.41499164 K