======================================================================================================= 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 = 10 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -10.180290823208948 -5.9999999999999999E-016 10.180290823208948 5.9999999999999999E-016 10.180290823208948 0.0000000000000000 5.9999999999999999E-016 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.180 10.180 10.180 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: 5.7893643277080449E-018 -0.0000000000000000 9.8229020895965746E-002 5.7893643277080449E-018 9.8229020895965746E-002 5.7893643277080449E-018 -9.8229020895965746E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 32 64 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 10 with 96 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [32, 64] 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 = 31227.755100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -13094.791100 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 7737.076610 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -2211.342420 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 27647.940800 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -15514.665730 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 6444.705260 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -3429.004964 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 25280.519910 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -14759.665768 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 10931.340470 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = -2502.300360 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 27289.935670 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -11051.292922 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 12387.517574 Step reduced to 0.0025 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = -6617.435610 Step reduced to 0.00125 New scale = 1.0287500000000003 ============================== Iteration 5 Current scale = 1.0287500000000003 Pressure = 2331.228400 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/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 = 6624.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6627.2115591912689 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: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 46712.484600 New scale = 1.0387500000000003 ============================== Iteration 2 Current scale = 1.0387500000000003 Pressure = 7923.581210 New scale = 1.0487500000000003 ============================== Iteration 3 Current scale = 1.0487500000000003 Pressure = -9089.144939 Step reduced to 0.005 New scale = 1.0437500000000004 ============================== Iteration 4 Current scale = 1.0437500000000004 Pressure = -500.963950 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/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 = 9737.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9755.2301134693971 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: 1.0437500000000004 ============================== Iteration 1 Current scale = 1.0437500000000004 Pressure = 47583.521100 New scale = 1.0537500000000004 ============================== Iteration 2 Current scale = 1.0537500000000004 Pressure = 21226.110300 New scale = 1.0637500000000004 ============================== Iteration 3 Current scale = 1.0637500000000004 Pressure = -1636.136420 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/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 = 14282.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14282.692995804622 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: 1.0437500000000004 ============================== Iteration 1 Current scale = 1.0437500000000004 Pressure = 13819.682330 New scale = 1.0537500000000004 ============================== Iteration 2 Current scale = 1.0537500000000004 Pressure = -3323.359940 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/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 = 14385.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14361.018621663379 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: 1.0437500000000004 ============================== Iteration 1 Current scale = 1.0437500000000004 Pressure = 1493.457991 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0437500000000004 ============================== Iteration 1 Current scale = 1.0437500000000004 Pressure = 7591.895860 New scale = 1.0537500000000004 ============================== Iteration 2 Current scale = 1.0537500000000004 Pressure = -31030.590430 Step reduced to 0.005 New scale = 1.0487500000000005 ============================== Iteration 3 Current scale = 1.0487500000000005 Pressure = -18724.061412 New scale = 1.0437500000000006 ============================== Iteration 4 Current scale = 1.0437500000000006 Pressure = -727.555110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0437500000000006 ============================== Iteration 1 Current scale = 1.0437500000000006 Pressure = 10277.071890 New scale = 1.0537500000000006 ============================== Iteration 2 Current scale = 1.0537500000000006 Pressure = -13844.169730 Step reduced to 0.005 New scale = 1.0487500000000007 ============================== Iteration 3 Current scale = 1.0487500000000007 Pressure = -2145.083760 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: 1.0537500000000004 ============================== Iteration 1 Current scale = 1.0537500000000004 Pressure = -2347.238460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0537500000000004 ============================== Iteration 1 Current scale = 1.0537500000000004 Pressure = 377.184413 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0537500000000004 ============================== Iteration 1 Current scale = 1.0537500000000004 Pressure = 5866.419398 New scale = 1.0637500000000004 ============================== Iteration 2 Current scale = 1.0637500000000004 Pressure = -9421.222558 Step reduced to 0.005 New scale = 1.0587500000000005 ============================== Iteration 3 Current scale = 1.0587500000000005 Pressure = 3806.829430 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 4 | 0 | 4 3200 | 2 | 2 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3200.27 K Uncertainty = 12648.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3200.2671888000004 12641.948729164724 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 2 2 4 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 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 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: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = -4930.216446 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = 7719.246590 New scale = 1.0737500000000004 ============================== Iteration 2 Current scale = 1.0737500000000004 Pressure = 9200.674700 New scale = 1.0837500000000004 ============================== Iteration 3 Current scale = 1.0837500000000004 Pressure = -4483.660860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0837500000000004 ============================== Iteration 1 Current scale = 1.0837500000000004 Pressure = -2965.922700 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 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 2800 | 4 | 0 | 4 3200 | 2 | 2 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3210.27 K Uncertainty = 150.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3209.3775223182893 150.99255059666942 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 2 2 4 3600 0 4 4 current fit 1 3209.3775223182893 150.99255059666942 possibilities: current fit 0 3209.3775223182893 150.99255059666942 possibilities: === 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 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 3400.0000000000000 K next job: 8 MD duplicate(s) at 3200.0000000000000 K 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 3400, 3400, 4 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1000 ... Using closest available scale or default: 1.0587500000000005 ============================== Iteration 1 Current scale = 1.0587500000000005 Pressure = -3719.124650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.0587500000000005 ============================== Iteration 1 Current scale = 1.0587500000000005 Pressure = -8341.252300 Step reduced to 0.005 New scale = 1.0537500000000006 ============================== Iteration 2 Current scale = 1.0537500000000006 Pressure = 8603.519950 Step reduced to 0.0025 New scale = 1.0562500000000006 ============================== Iteration 3 Current scale = 1.0562500000000006 Pressure = 24053.509510 New scale = 1.0587500000000005 ============================== Iteration 4 Current scale = 1.0587500000000005 Pressure = 15387.843320 New scale = 1.0612500000000005 ============================== Iteration 5 Current scale = 1.0612500000000005 Pressure = -10201.924110 Step reduced to 0.00125 New scale = 1.0600000000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = 3534.365290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = -8461.189851 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = 20726.887800 Step reduced to 0.0025 New scale = 1.0575000000000006 ============================== Iteration 3 Current scale = 1.0575000000000006 Pressure = 14094.019800 New scale = 1.0600000000000005 ============================== Iteration 4 Current scale = 1.0600000000000005 Pressure = 8280.718440 New scale = 1.0625000000000004 ============================== Iteration 5 Current scale = 1.0625000000000004 Pressure = -4813.198640 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 8 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1400 ... Using scale from current temperature folder: 1.0587500000000005 ============================== Iteration 1 Current scale = 1.0587500000000005 Pressure = -1894.120680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1500 ... Using scale from current temperature folder: 1.0587500000000005 ============================== Iteration 1 Current scale = 1.0587500000000005 Pressure = -1535.975348 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1600 ... Using scale from current temperature folder: 1.0587500000000005 ============================== Iteration 1 Current scale = 1.0587500000000005 Pressure = -6447.110450 Step reduced to 0.005 New scale = 1.0537500000000006 ============================== Iteration 2 Current scale = 1.0537500000000006 Pressure = -6617.205340 New scale = 1.0487500000000007 ============================== Iteration 3 Current scale = 1.0487500000000007 Pressure = 9531.557200 Step reduced to 0.0025 New scale = 1.0512500000000007 ============================== Iteration 4 Current scale = 1.0512500000000007 Pressure = 1692.735535 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1700 ... Using scale from current temperature folder: 1.0512500000000007 ============================== Iteration 1 Current scale = 1.0512500000000007 Pressure = 6616.520300 New scale = 1.0612500000000007 ============================== Iteration 2 Current scale = 1.0612500000000007 Pressure = 12363.118410 New scale = 1.0712500000000007 ============================== Iteration 3 Current scale = 1.0712500000000007 Pressure = -15144.655000 Step reduced to 0.005 New scale = 1.0662500000000008 ============================== Iteration 4 Current scale = 1.0662500000000008 Pressure = -15607.665480 New scale = 1.061250000000001 ============================== Iteration 5 Current scale = 1.061250000000001 Pressure = -7479.074214 New scale = 1.056250000000001 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 13 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 | 4 | 0 | 4 3200 | 3 | 5 | 8 3400 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3145.33 K Uncertainty = 77.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3145.9693092809357 76.950195479363046 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 5 8 3400 0 4 4 3600 0 4 4 current fit 1 3145.9693092809357 76.950195479363046 possibilities: current fit 0 3145.9693092809357 76.950195479363046 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 -9.316285 0.126035 980.151028 12.188849 756.482016 0.00000042 up 1.840e-09 P1 (1) 1500/1 -9.246005 0.193902 1507.943925 12.384049 6419.749070 -0.00000094 down 1.570e-08 P1 (1) 2000/1 -9.156881 0.256263 1992.920265 12.695886 1354.820014 0.00000065 up 2.690e-07 P1 (1) 2800/1 -8.983677 0.363916 2830.115625 13.398103 -4555.596182 0.00000075 up 8.540e-08 P1 (1) 2800/2 -8.980083 0.360409 2802.847085 13.370535 -289.989730 0.00000288 up 4.270e-07 P1 (1) 2800/3 -8.964020 0.359831 2798.345570 13.381200 2709.093831 0.00000234 up 7.240e-07 P1 (1) 2800/4 -8.969254 0.360974 2807.237770 13.356574 6785.146456 -0.00000006 down 6.840e-07 P1 (1) 3200/1 -8.827120 0.413305 3214.205720 14.126787 47381.281050 0.00000825 up 2.030e-05 P1 (1) 3200/2 -8.854477 0.403139 3135.146250 13.904383 5991.578595 0.00000622 up 1.020e-06 P1 (1) 3200/3 -8.842544 0.413225 3213.582545 14.102127 6772.485550 0.00000662 up 1.270e-06 P1 (1) 3200/4 -8.805335 0.406160 3158.641040 14.356907 35716.156750 0.00000895 up 1.620e-05 P1 (1) 3200/5 -8.782757 0.415433 3230.754945 15.233890 19821.902745 0.00000684 up 1.040e-04 P1 (1) 3200/6 -8.798972 0.405849 3156.221420 14.297174 41217.038000 0.00001353 up 3.470e-05 P1 (1) 3200/7 -8.854149 0.408039 3173.256315 13.912848 11056.602379 0.00000642 up 8.350e-08 P1 (1) 3200/8 -8.825689 0.404418 3145.097730 13.941100 34422.607950 0.00000927 up 1.060e-05 P1 (1) 3400/1 -8.742164 0.439703 3419.499675 15.526906 22463.769095 0.00000574 up 5.930e-05 P1 (1) 3400/2 -8.761421 0.444172 3454.253520 14.808774 39784.053600 0.00001184 up 3.510e-05 P1 (1) 3400/3 -8.750996 0.434672 3380.371520 14.892622 35246.981280 0.00001086 up 5.710e-05 P1 (1) 3400/4 -8.751633 0.434333 3377.740160 14.889530 28912.841005 0.00000825 up 4.250e-05 P1 (1) 3600/1 -8.699560 0.464603 3613.143635 15.435548 33728.319670 0.00000944 up 6.490e-05 P1 (1) 3600/2 -8.710654 0.466326 3626.543960 15.391349 27732.086905 0.00000416 up 5.630e-05 P1 (1) 3600/3 -8.685275 0.452905 3522.173115 16.153116 21468.927835 0.00000360 up 7.750e-05 P1 (1) 3600/4 -8.692952 0.467873 3638.577600 16.125425 15422.403793 0.00000249 up 3.930e-05 P1 (1) 500/1 -9.388121 0.064481 501.455331 11.991438 -291.003525 -0.00000026 down 6.540e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 13 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 | 4 | 0 | 4 3200 | 3 | 5 | 8 3400 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3146.04 K Uncertainty = 77.16 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/85290705-7401-4ede-945e-02cf1c06d8fe/Zr4O8/Dir_lammps/cost_table.out Collected 91 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 91 Total wall time = 15:40:56 Total seconds = 56456 Total GPU hours = 15.68 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3146.038625197826 STD_LMP = 77.16181565750068 SOLID (PBE present only): lammps_poteng_eV_per_atom = -17.64896736 PBE_energy_eV_per_atom = -17.84058346 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -17.60066375 PBE_energy_eV_per_atom = -17.80254565 DH_LMP_raw_PBE = 0.04830361 eV/atom DH_LMP_PBE = 0.04830361 eV/atom DH_PBE = 0.03803781 eV/atom Cp_solid_PBE = 4.09718199e-04 eV/atom/K Cp_liquid_PBE = 4.87924349e-04 eV/atom/K Cp_avg_PBE = 4.48821274e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.03803781 eV/atom MT_PBE = 2477.42180967 K