======================================================================================================= 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: -10.055845180000000 5.1506447000000000 1.6378198600000000 4.9995451700000002 10.301289400000000 4.4572242499999994 5.6754840000000001E-002 5.1506447000000000 -10.552268359999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.416 12.287 11.742 87.494 86.289 85.878 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: -8.0368473234779123E-002 3.8326732653062051E-002 3.7150079286550038E-003 3.2358408776801600E-002 6.4716817553603201E-002 3.2358408776801600E-002 1.5362134594839139E-002 3.1794923088250625E-002 -7.8951980771340399E-002 In SUPER-cell, number of atoms: 48 96 total: 144 POSCAR_STRCT atoms = 144 Accepted radius = 11 with 144 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps ['Hf', 'O'] elements: ['Hf', 'O'] counts: [48, 96] solid atom IDs: 1:144 liquid atom IDs: 145:288 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 = 8349.366850 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -39902.468300 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -17178.887500 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 8349.063670 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -4605.246090 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 = 18329.939200 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -29812.243700 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -7350.849657 New scale = 1.0025000000000004 ============================== Iteration 4 Current scale = 1.0025000000000004 Pressure = 16482.968270 Step reduced to 0.0025 New scale = 1.0050000000000003 ============================== Iteration 5 Current scale = 1.0050000000000003 Pressure = 3473.434609 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000003 ============================== Iteration 1 Current scale = 1.0050000000000003 Pressure = 47091.319600 New scale = 1.0150000000000003 ============================== Iteration 2 Current scale = 1.0150000000000003 Pressure = 11.517931 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 54571.875100 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 19484.997620 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -26878.808080 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = -2766.736187 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/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 = 6623.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6611.5028385447467 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 45057.376900 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 25678.007990 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -4547.688730 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/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 = 10810.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10796.905148595786 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 26686.178300 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -257.443060 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/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 = 10442.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10439.144500474506 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: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 2903.065730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 6348.725652 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -8366.821446 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = -1821.461640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -382.687860 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 = -6941.306360 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = 10890.869960 Step reduced to 0.0025 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = 16307.116320 New scale = 1.0500000000000005 ============================== Iteration 4 Current scale = 1.0500000000000005 Pressure = 5580.821710 New scale = 1.0525000000000004 ============================== Iteration 5 Current scale = 1.0525000000000004 Pressure = 3384.272300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = -3191.599740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 4974.318960 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/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 = 8659.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2415.3869889735997 8643.1120130946492 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 2346.2282841968595 STD_LMP = 75.68853931581285 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.64320856 PBE_energy_eV_per_atom = -10.56369178 N_solid_PBE = 3 SEM_lammps_solid_PBE = 1.17442933e-02 eV/atom SEM_PBE_solid = 1.18799808e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.60561243 PBE_energy_eV_per_atom = -10.52582863 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 3.29586309e-03 eV/atom SEM_PBE_liquid = 3.00753552e-03 eV/atom DH_LMP_raw_PBE = 0.03759613 eV/atom DH_LMP_PBE = 0.03759613 eV/atom DH_PBE = 0.03786315 eV/atom STD_DH_LMP_PBE = 1.21979973e-02 eV/atom STD_DH_PBE = 1.22547629e-02 eV/atom COV_DH_PBE_LMP = 1.49262836e-04 (eV/atom)^2 DH_raw_PBE = 0.03786315 eV/atom MT_PBE = 2362.89179754 K STD_PBE = 86.86409040 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2346.2282841968595 STD_LMP = 75.68853931581285 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.64320856 R2SCAN_energy_eV_per_atom = -23.24849005 N_solid_R2SCAN = 3 SEM_lammps_solid_R2SCAN = 1.17442933e-02 eV/atom SEM_R2SCAN_solid = 1.26013152e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.60561243 R2SCAN_energy_eV_per_atom = -23.20257686 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 3.29586309e-03 eV/atom SEM_R2SCAN_liquid = 5.68851773e-03 eV/atom DH_LMP_raw_R2SCAN = 0.03759613 eV/atom DH_LMP_R2SCAN = 0.03759613 eV/atom DH_R2SCAN = 0.04591319 eV/atom STD_DH_LMP_R2SCAN = 1.21979973e-02 eV/atom STD_DH_R2SCAN = 1.38257868e-02 eV/atom COV_DH_R2SCAN_LMP = 1.60826649e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.04591319 eV/atom MT_R2SCAN = 2865.26363570 K STD_R2SCAN = 295.62746813 K === DFT corrections end === Pressure = -30744.925470 Step reduced to 0.005 New scale = 1.0250000000000006 ============================== Iteration 2 Current scale = 1.0250000000000006 Pressure = 21523.670500 Step reduced to 0.0025 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = -18981.976247 Step reduced to 0.00125 New scale = 1.0262500000000006 ============================== Iteration 4 Current scale = 1.0262500000000006 Pressure = 12309.235302 Step reduced to 0.000625 New scale = 1.0268750000000006 ============================== Iteration 5 Current scale = 1.0268750000000006 Pressure = -5287.890740 Step reduced to 0.0003125 New scale = 1.0265625000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0265625000000007 ============================== Iteration 1 Current scale = 1.0265625000000007 Pressure = 12670.098858 New scale = 1.0365625000000007 ============================== Iteration 2 Current scale = 1.0365625000000007 Pressure = -18554.361763 Step reduced to 0.005 New scale = 1.0315625000000008 ============================== Iteration 3 Current scale = 1.0315625000000008 Pressure = 4732.226814 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0315625000000008 ============================== Iteration 1 Current scale = 1.0315625000000008 Pressure = -19642.350350 Step reduced to 0.005 New scale = 1.026562500000001 ============================== Iteration 2 Current scale = 1.026562500000001 Pressure = 5986.689608 Step reduced to 0.0025 New scale = 1.0290625000000009 ============================== Iteration 3 Current scale = 1.0290625000000009 Pressure = -7239.113240 Step reduced to 0.00125 New scale = 1.027812500000001 ============================== Iteration 4 Current scale = 1.027812500000001 Pressure = 3955.616680 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/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/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 = 2502.88 K Uncertainty = 180.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2501.7271578793166 176.62776980830253 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 2501.7271578793166 176.62776980830253 possibilities: current fit 0 2501.7271578793166 176.62776980830253 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 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: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -6.244280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 11955.942740 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -6548.176930 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = 1469.026350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = -2572.156960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = -6969.806330 Step reduced to 0.005 New scale = 1.0450000000000008 ============================== Iteration 2 Current scale = 1.0450000000000008 Pressure = -4649.171730 Converged! 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: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -2590.074940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 3674.598960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 6372.312050 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -8197.221940 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = -13410.608030 New scale = 1.0450000000000008 ============================== Iteration 4 Current scale = 1.0450000000000008 Pressure = -10510.070600 New scale = 1.040000000000001 ============================== Iteration 5 Current scale = 1.040000000000001 Pressure = -4367.658108 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 Pressure = -783.241348 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 3 | 5 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2346.48 K Uncertainty = 75.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2347.0065583482674 74.897253262763940 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 5 8 2600 0 4 4 2800 0 4 4 current fit 1 2347.0065583482674 74.897253262763940 possibilities: current fit 0 2347.0065583482674 74.897253262763940 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ ------- 1000/1 -10.040522 0.129315 1003.907433 11.994741 1348.195522 0.00000005 up 1.230e-08 P1 (1) 1500/1 -9.951031 0.193827 1504.737695 12.176131 3206.160300 -0.00000090 down 6.570e-09 P1 (1) 2000/1 -9.890471 0.257740 2000.912745 12.296255 10300.780424 -0.00001457 down 9.530e-08 P1 (1) 2000/2 -9.885433 0.255357 1982.413145 12.321292 8177.091140 -0.00001411 down 5.310e-08 P1 (1) 2000/3 -9.770098 0.254078 1972.481785 12.857639 1912.258591 -0.00000220 down 9.990e-07 P1 (1) 2000/4 -9.897248 0.258967 2010.437005 12.174757 24653.803150 -0.00000609 down 7.660e-08 P1 (1) 2400/1 -9.674819 0.306218 2377.259480 13.240524 -11945.636558 -0.00000178 down 2.090e-06 P1 (1) 2400/2 -9.612218 0.303957 2359.709780 13.827679 6561.417612 0.00000682 up 6.730e-06 P1 (1) 2400/3 -9.637497 0.308614 2395.857440 13.418581 2877.356047 0.00000097 up 2.830e-06 P1 (1) 2400/4 -9.627939 0.311327 2416.920345 13.716928 -24881.724359 -0.00000001 down 1.810e-07 P1 (1) 2400/5 -9.615523 0.310767 2412.575200 13.603303 1772.392835 0.00000314 up 5.590e-06 P1 (1) 2400/6 -9.632125 0.307266 2385.393235 13.524413 3334.048317 -0.00000233 down 3.100e-06 P1 (1) 2400/7 -9.595424 0.304111 2360.905445 14.181532 11912.591437 0.00000405 up 1.140e-05 P1 (1) 2400/8 -9.614632 0.309471 2402.514825 13.762841 10120.760227 0.00000629 up 8.680e-06 P1 (1) 2600/1 -9.545692 0.335470 2604.348655 14.571422 11548.725740 0.00000121 up 1.030e-05 P1 (1) 2600/2 -9.552830 0.329282 2556.312010 14.436719 16662.017315 0.00000520 up 2.210e-05 P1 (1) 2600/3 -9.565825 0.329832 2560.582780 14.081612 15962.439735 0.00000303 up 7.520e-06 P1 (1) 2600/4 -9.539718 0.332282 2579.601250 14.205288 13573.895896 0.00000949 up 2.000e-05 P1 (1) 2800/1 -9.514975 0.354109 2749.055530 14.293057 21839.249315 0.00000541 up 1.650e-05 P1 (1) 2800/2 -9.510029 0.353660 2745.568740 14.515364 19777.734945 0.00000527 up 3.130e-05 P1 (1) 2800/3 -9.520671 0.363942 2825.387910 14.364826 16076.526520 0.00000340 up 2.450e-05 P1 (1) 2800/4 -9.515837 0.361293 2804.826970 14.664259 11171.879305 0.00000258 up 1.730e-05 P1 (1) 500/1 -10.109758 0.064537 501.016244 11.825316 2371.846557 -0.00000006 down 6.740e-10 P-1 (2) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 3 | 5 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2346.23 K Uncertainty = 75.69 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps/cost_table.out Collected 83 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 83 Total wall time = 3:19:52 Total seconds = 11992 Total GPU hours = 3.33 ====================================