======================================================================================================= 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: 4.2561666799999998 0.0000000000000000 -9.8291953900000006 9.2216951399999996 -4.0127537599999998 3.6859482899999998 -3.5468039000000000 -10.031884399999999 -1.2286494499999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.711 10.711 10.711 88.492 91.508 88.492 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 3.4138499991428560E-002 8.0325881770335311E-002 -3.2130352708134129E-002 -1.4199681067157128E-003 -3.2659386938166890E-002 -8.6618414608582994E-002 -8.6955322375710895E-002 3.4782128950284354E-002 -1.3912851580113746E-002 In SUPER-cell, number of atoms: 117 total: 117 POSCAR_STRCT atoms = 117 Accepted radius = 11 with 117 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps ['Ni'] elements: ['Ni'] counts: [117] 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 = 11822.895270 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -38046.321600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -14154.468350 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 11822.895270 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -1422.970338 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 70116.774800 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = 17920.592700 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = -22141.522150 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = -4186.595338 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 40013.504600 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 1049.584337 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 31839.321110 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -1442.511678 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7233.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7248.7022475616895 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === 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: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -17537.273980 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -2888.619497 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/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 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6974.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6976.3675733732834 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === 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: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -10052.679899 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 3460.616010 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/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 1750 | 1 | 0 | 1 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1793.55 K Uncertainty = 6983.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1793.5516874999998 7000.4713438500348 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 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 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 884.469560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -3599.647441 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -5453.952580 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = 13627.992350 Step reduced to 0.0025 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = 5341.913710 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = -5498.299752 Step reduced to 0.00125 New scale = 1.0312500000000004 ============================== Iteration 5 Current scale = 1.0312500000000004 Pressure = -340.194000 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 4624.623761 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 4265.636503 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -3580.330123 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/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 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1665.75 K Uncertainty = 289.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1666.4394573754030 291.38865728939214 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 2 2 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = -5691.018730 Step reduced to 0.005 New scale = 1.0262500000000006 ============================== Iteration 2 Current scale = 1.0262500000000006 Pressure = 13457.191740 Step reduced to 0.0025 New scale = 1.0287500000000005 ============================== Iteration 3 Current scale = 1.0287500000000005 Pressure = 3342.435809 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1625, 1625, 1 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 1 | 0 | 1 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1713.17 K Uncertainty = 122.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1712.2513650879177 123.51723994446296 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 2 2 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = 7168.361334 New scale = 1.0387500000000005 ============================== Iteration 2 Current scale = 1.0387500000000005 Pressure = -28855.740900 Step reduced to 0.005 New scale = 1.0337500000000006 ============================== Iteration 3 Current scale = 1.0337500000000006 Pressure = -12775.443270 New scale = 1.0287500000000007 ============================== Iteration 4 Current scale = 1.0287500000000007 Pressure = 7168.772478 Step reduced to 0.0025 New scale = 1.0312500000000007 ============================== Iteration 5 Current scale = 1.0312500000000007 /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps ['Ni'] elements: ['Ni'] counts: [117] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 1 | 0 | 1 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1713.02 K Uncertainty = 121.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1713.2548501233698 122.18052761412162 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 2 2 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = 7168.212408 New scale = 1.0387500000000005 ============================== Iteration 2 Current scale = 1.0387500000000005 Pressure = -28855.933700 Step reduced to 0.005 New scale = 1.0337500000000006 ============================== Iteration 3 Current scale = 1.0337500000000006 Pressure = -12775.532220 New scale = 1.0287500000000007 ============================== Iteration 4 Current scale = 1.0287500000000007 Pressure = 7168.342086 Step reduced to 0.0025 New scale = 1.0312500000000007 ============================== Iteration 5 Current scale = 1.0312500000000007 Pressure = -4652.288590 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0312500000000007 ============================== Iteration 1 Current scale = 1.0312500000000007 Pressure = 789.729100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0312500000000007 ============================== Iteration 1 Current scale = 1.0312500000000007 Pressure = -9573.373440 Step reduced to 0.005 New scale = 1.0262500000000008 ============================== Iteration 2 Current scale = 1.0262500000000008 Pressure = 11942.143610 Step reduced to 0.0025 New scale = 1.0287500000000007 ============================== Iteration 3 Current scale = 1.0287500000000007 Pressure = -25.668854 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 3 | 1 | 4 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1709.90 K Uncertainty = 1297.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1709.9025762289998 1298.3156986372737 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 3 1 4 1750 2 2 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -4713.984980 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -5793.754700 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 16369.676230 Step reduced to 0.0025 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = 5805.794580 New scale = 1.0275000000000003 ============================== Iteration 4 Current scale = 1.0275000000000003 Pressure = -5793.836840 Step reduced to 0.00125 New scale = 1.0262500000000003 ============================== Iteration 5 Current scale = 1.0262500000000003 Pressure = -305.864214 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 5462.488520 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = -28603.709800 Step reduced to 0.005 New scale = 1.0312500000000004 ============================== Iteration 3 Current scale = 1.0312500000000004 Pressure = -13182.238583 New scale = 1.0262500000000006 ============================== Iteration 4 Current scale = 1.0262500000000006 Pressure = 5463.151766 Step reduced to 0.0025 New scale = 1.0287500000000005 ============================== Iteration 5 Current scale = 1.0287500000000005 Pressure = -3453.643412 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 3 | 1 | 4 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1724.65 K Uncertainty = 72.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1724.4776568122584 71.972660274557256 500 1 0 1 1000 1 0 1 1500 4 0 4 1625 3 1 4 1750 2 2 4 1875 0 4 4 2000 0 1 1 current fit 1 1724.4776568122584 71.972660274557256 possibilities: current fit 1 1724.6887099412402 71.883490841876110 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 -5.648005 0.129124 1003.231042 11.426375 -14072.456925 0.00000153 up 2.730e-08 1500/1 -5.579722 0.191676 1489.235990 11.407932 26636.256450 -0.00000711 down 2.760e-08 1500/2 -5.576697 0.190928 1483.425845 11.444920 21775.765350 -0.00000379 down 4.970e-08 1500/3 -5.575079 0.193941 1506.830210 11.512627 11865.637975 -0.00000984 down 5.160e-08 1500/4 -5.579887 0.193160 1500.766240 11.424332 23299.683065 -0.00000575 down 1.190e-07 1625/1 -5.554979 0.210461 1635.182965 11.516717 21691.372400 -0.00001076 down 3.030e-08 1625/2 -5.479556 0.214500 1666.566805 12.006890 -17088.841935 -0.00001341 down 4.270e-06 1625/3 -5.555893 0.206355 1603.281285 11.463801 29255.149100 -0.00000952 down 1.140e-08 1625/4 -5.550943 0.209723 1629.449275 11.556644 16505.798975 -0.00001491 down 4.340e-08 1750/1 -5.506067 0.225509 1752.099895 11.866218 -8615.620914 -0.00001955 down 1.960e-07 1750/2 -5.328073 0.226109 1756.761370 12.524262 -8101.625658 0.00000536 up 4.010e-05 1750/3 -5.344612 0.222700 1730.273990 12.358336 4015.194734 0.00000964 up 4.150e-05 1750/4 -5.519379 0.227045 1764.037450 11.719925 6978.180652 -0.00001522 down 7.840e-08 1875/1 -5.295937 0.239349 1859.628905 12.717271 -13962.168765 0.00000720 up 4.630e-05 1875/2 -5.288226 0.240802 1870.921240 12.768155 -14098.249795 0.00000601 up 4.720e-05 1875/3 -5.298620 0.240112 1865.561270 12.666407 -8319.359365 0.00000648 up 5.380e-05 1875/4 -5.283797 0.240099 1865.460675 12.758429 -12273.602405 0.00000817 up 6.840e-05 2000/1 -5.264982 0.256677 1994.263060 12.813790 -8234.032335 0.00000750 up 7.300e-05 500/1 -5.721509 0.064365 500.084286 11.113267 950.647163 0.00000007 up 1.490e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 3 | 1 | 4 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1724.84 K Uncertainty = 72.40 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/cost_table.out Collected 69 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 69 Total wall time = 53:48:19 Total seconds = 193699 Total GPU hours = 53.81 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1724.8419782942908 STD_LMP = 72.395650186356 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.54229051 PBE_energy_eV_per_atom = -5.26247187 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.39665655 PBE_energy_eV_per_atom = -5.12522297 DH_LMP_raw_PBE = 0.14563396 eV/atom DH_LMP_PBE = 0.13823932 eV/atom DH_PBE = 0.12985426 eV/atom Cp_solid_PBE = 1.47892867e-04 eV/atom/K Cp_liquid_PBE = 6.15821282e-04 eV/atom/K Cp_avg_PBE = 2.21839300e-04 eV/atom/K DeltaT_PBE = 33.33 K DH_raw_PBE = 0.13724890 eV/atom MT_PBE = 1620.21974348 K