======================================================================================================= 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 -10.569342870000000 0.0000000000000000 10.569345869999999 0.0000000000000000 10.568803800000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.569 10.569 10.569 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 3 total: 4 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 9.4618087242758733E-002 0.0000000000000000 9.4613234565291054E-002 -0.0000000000000000 -9.4613261420291125E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 27 81 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps ['Al', 'Ni'] elements: ['Al', 'Ni'] counts: [27, 81] solid atom IDs: 1:108 liquid atom IDs: 109:216 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 = 2702.417791 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 = 43372.233500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -4655.134020 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 55384.254600 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 16623.232360 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = -23805.779290 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = -9944.703190 New scale = 1.0200000000000002 ============================== Iteration 5 Current scale = 1.0200000000000002 Pressure = 14507.415110 Step reduced to 0.0025 New scale = 1.0225000000000002 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 = 44859.929000 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = 10706.250660 New scale = 1.0425000000000002 ============================== Iteration 3 Current scale = 1.0425000000000002 Pressure = -20588.773950 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = -12748.796380 New scale = 1.0325000000000004 ============================== Iteration 5 Current scale = 1.0325000000000004 Pressure = 9710.330710 Step reduced to 0.0025 New scale = 1.0350000000000004 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/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 = 6617.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6627.8326515878580 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 = 50773.609500 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = 14966.363990 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = -17132.106642 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 4 Current scale = 1.0500000000000005 Pressure = -4536.274040 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/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 = 10787.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10814.275600162031 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 = 28813.236440 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -9919.247438 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = 10756.205600 Step reduced to 0.0025 New scale = 1.0425000000000004 ============================== Iteration 4 Current scale = 1.0425000000000004 Pressure = 7074.346900 New scale = 1.0450000000000004 ============================== Iteration 5 Current scale = 1.0450000000000004 Pressure = -5735.823609 Step reduced to 0.00125 New scale = 1.0437500000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 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 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10863.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10879.364974170227 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 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 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 = 3708.287370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 993.530710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 1484.493666 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0437500000000004 ============================== Iteration 1 Current scale = 1.0437500000000004 Pressure = 1331.851990 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0437500000000004 ============================== Iteration 1 Current scale = 1.0437500000000004 Pressure = 1157.403549 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0437500000000004 ============================== Iteration 1 Current scale = 1.0437500000000004 Pressure = -10499.202330 Step reduced to 0.005 New scale = 1.0387500000000005 ============================== Iteration 2 Current scale = 1.0387500000000005 Pressure = 4358.179439 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 2 | 2 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2000.93 K Uncertainty = 580.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2000.9270960319998 574.64612982574135 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 2 2 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -27519.093300 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = -1664.524410 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 10778.347270 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -17155.562061 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = 780.608843 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 2 | 2 | 4 2200 | 0 | 1 | 1 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1958.98 K Uncertainty = 151.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1960.1397715380272 150.56789021882290 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 2 2 4 2200 0 1 1 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -2572.554260 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 253.109190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -884.890642 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -1843.098330 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1985.36 K Uncertainty = 68.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1985.6573610631472 68.424259116752509 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 2 2 4 2200 0 4 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 1153.125880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -4960.739320 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -3375.427360 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 3 | 1 | 4 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1962.02 K Uncertainty = 75.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1961.7482504833201 75.307132813498626 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 3 1 4 2000 2 2 4 2200 0 4 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 1589.721915 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -989.155275 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 5207.224746 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -33346.049100 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -12849.414560 New scale = 1.0300000000000007 ============================== Iteration 4 Current scale = 1.0300000000000007 Pressure = 7704.831020 Step reduced to 0.0025 New scale = 1.0325000000000006 ============================== Iteration 5 Current scale = 1.0325000000000006 Pressure = -6442.522920 Step reduced to 0.00125 New scale = 1.0312500000000007 Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1976.91 K Uncertainty = 57.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1976.6454913121061 57.935946645363096 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 2 2 4 2200 0 4 4 2400 0 4 4 2800 0 1 1 current fit 1 1976.6454913121061 57.935946645363096 possibilities: current fit 1 1977.1521102175336 58.103946104058359 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 -5.972957 0.129240 1004.497504 11.467419 -3111.253131 0.00000060 up 3.080e-08 P1 (1) 1500/1 -5.894940 0.191720 1490.108315 11.554935 13384.723165 -0.00000187 down 2.010e-08 P1 (1) 1750/1 -5.832454 0.226737 1762.274595 11.733182 12853.639555 -0.00001329 down 1.510e-08 P1 (1) 1750/2 -5.838480 0.228292 1774.355030 11.677306 18428.196900 -0.00000932 down 4.170e-08 P1 (1) 1750/3 -5.853080 0.224957 1748.434700 11.614126 24165.763100 -0.00000664 down 5.450e-08 P1 (1) 1750/4 -5.852598 0.229007 1779.919250 11.617226 23652.200500 -0.00000811 down 4.610e-08 P1 (1) 1875/1 -5.807061 0.243094 1889.402235 11.794269 15320.931325 -0.00001227 down 3.010e-08 P1 (1) 1875/2 -5.811813 0.241332 1875.706115 11.854058 6938.287075 -0.00001803 down 1.240e-07 P1 (1) 1875/3 -5.692274 0.241982 1880.764040 12.288168 1045.209781 -0.00000168 down 8.760e-06 P1 (1) 1875/4 -5.804470 0.246333 1914.580025 11.952649 -3827.780727 -0.00001888 down 1.710e-08 P1 (1) 2000/1 -5.768304 0.258052 2005.665560 12.125490 -10915.303658 -0.00001754 down 9.300e-09 P1 (1) 2000/2 -5.773383 0.256803 1995.957395 12.002443 1799.277140 -0.00001516 down 4.780e-08 P1 (1) 2000/3 -5.672526 0.257933 2004.739635 12.302677 10409.783345 0.00000430 up 1.310e-05 P1 (1) 2000/4 -5.625949 0.251783 1956.939770 12.537855 -1667.079839 0.00000531 up 2.900e-05 P1 (1) 2200/1 -5.529083 0.283664 2204.729740 12.971089 -9454.027810 0.00000434 up 4.510e-05 P1 (1) 2200/2 -5.527145 0.281065 2184.530230 12.924206 -4205.195635 0.00000664 up 5.960e-05 P1 (1) 2200/3 -5.532587 0.284827 2213.767505 12.943494 -9643.991700 0.00000590 up 3.680e-05 P1 (1) 2200/4 -5.529895 0.284285 2209.554640 12.947967 -8433.728505 0.00000641 up 5.200e-05 P1 (1) 2400/1 -5.479716 0.307423 2389.387675 13.150437 -7231.808250 0.00000886 up 7.720e-05 P1 (1) 2400/2 -5.481257 0.311383 2420.169270 13.185277 -9850.404432 0.00000693 up 5.710e-05 P1 (1) 2400/3 -5.481459 0.308404 2397.013500 13.182024 -8479.741295 0.00000545 up 7.630e-05 P1 (1) 2400/4 -5.470512 0.308982 2401.507400 13.213337 -10551.157960 0.00001156 up 6.680e-05 P1 (1) 2800/1 -5.394459 0.353275 2745.763375 13.533487 -5958.496318 0.00001182 up 1.310e-04 P1 (1) 500/1 -6.070101 0.065250 507.141667 11.154990 -1064.461589 -0.00000042 down 7.720e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1977.04 K Uncertainty = 58.15 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/cost_table.out Collected 72 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 72 Total wall time = 13:24:24 Total seconds = 48264 Total GPU hours = 13.41 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1977.0376418912676 STD_LMP = 58.15046044760431 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.79471741 PBE_energy_eV_per_atom = -5.19355437 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.66359769 PBE_energy_eV_per_atom = -5.07672328 DH_LMP_raw_PBE = 0.13111972 eV/atom DH_LMP_PBE = 0.12250320 eV/atom DH_PBE = 0.10821456 eV/atom Cp_solid_PBE = 1.89142870e-04 eV/atom/K Cp_liquid_PBE = 3.27848412e-04 eV/atom/K Cp_avg_PBE = 2.58495641e-04 eV/atom/K DeltaT_PBE = 33.33 K DH_raw_PBE = 0.11683109 eV/atom MT_PBE = 1746.43817754 K