======================================================================================================= 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: -5.1944464200000002 -7.3460536100000002 5.9980248400000011 -2.5972231800000003 7.3460536699999999 7.4975371400000004 -9.5231518000000008 2.4486845499999998 -4.4985247199999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.813 10.813 10.813 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -4.0836173439980972E-002 -1.4584366104400677E-002 -7.8755421220549696E-002 -6.6001231512797492E-002 6.3938661427496116E-002 1.8562855124243348E-002 5.0521648064591876E-002 6.5678141856286829E-002 -4.5469482736807315E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps ['Ti', 'N'] elements: ['Ti', 'N'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 = -4189.364020 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 = 28291.242900 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -39643.591000 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -6680.280490 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 28291.134700 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 9816.521860 New scale = 1.0050000000000001 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 26946.171220 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -35354.958500 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -4705.881882 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 55683.421800 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -8380.772866 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 30030.840680 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = 13108.381930 New scale = 1.0200000000000002 ============================== Iteration 5 Current scale = 1.0200000000000002 Pressure = 2991.682730 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/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 = 6600.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6610.3174897914105 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 145184.479800 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 89108.514200 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = 60882.026640 New scale = 1.0500000000000003 ============================== Iteration 4 Current scale = 1.0500000000000003 Pressure = 26451.044190 New scale = 1.0600000000000003 ============================== Iteration 5 Current scale = 1.0600000000000003 Pressure = -20392.714240 Step reduced to 0.005 New scale = 1.0550000000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/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 = 9750.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9758.2226352021571 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: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 52056.124200 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = 22008.081120 New scale = 1.0750000000000004 ============================== Iteration 3 Current scale = 1.0750000000000004 Pressure = -9392.271990 Step reduced to 0.005 New scale = 1.0700000000000005 ============================== Iteration 4 Current scale = 1.0700000000000005 Pressure = 4736.467420 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/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 = 14284.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14341.487420079249 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: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 31728.134330 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = 3676.825370 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13760.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13803.738211416961 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0650000000000004 ============================== Iteration 1 Current scale = 1.0650000000000004 Pressure = -2765.776360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0650000000000004 ============================== Iteration 1 Current scale = 1.0650000000000004 Pressure = 10570.810460 New scale = 1.0750000000000004 ============================== Iteration 2 Current scale = 1.0750000000000004 Pressure = -25278.344300 Step reduced to 0.005 New scale = 1.0700000000000005 ============================== Iteration 3 Current scale = 1.0700000000000005 Pressure = -14640.311680 New scale = 1.0650000000000006 ============================== Iteration 4 Current scale = 1.0650000000000006 Pressure = -192.377655 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0650000000000006 ============================== Iteration 1 Current scale = 1.0650000000000006 Pressure = 6841.081140 New scale = 1.0750000000000006 ============================== Iteration 2 Current scale = 1.0750000000000006 Pressure = -8689.671974 Step reduced to 0.005 New scale = 1.0700000000000007 ============================== Iteration 3 Current scale = 1.0700000000000007 Pressure = -18845.867980 New scale = 1.0650000000000008 ============================== Iteration 4 Current scale = 1.0650000000000008 Pressure = -562.281508 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0700000000000005 ============================== Iteration 1 Current scale = 1.0700000000000005 Pressure = 14689.646430 New scale = 1.0800000000000005 ============================== Iteration 2 Current scale = 1.0800000000000005 Pressure = -18346.143699 Step reduced to 0.005 New scale = 1.0750000000000006 ============================== Iteration 3 Current scale = 1.0750000000000006 Pressure = -1693.138010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = -1866.012520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = -4135.875990 Converged! Now running full trajectory... Completed! ============================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 3695.4524800560175 STD_LMP = 149.9948886257263 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.26389421 PBE_energy_eV_per_atom = -9.33210236 N_solid_PBE = 7 SEM_lammps_solid_PBE = 2.33186410e-02 eV/atom SEM_PBE_solid = 2.72099723e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.68979606 PBE_energy_eV_per_atom = -8.81292989 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 5.40382003e-02 eV/atom SEM_PBE_liquid = 4.68885526e-02 eV/atom DH_LMP_raw_PBE = 0.57409815 eV/atom DH_LMP_PBE = 0.24071718 eV/atom DH_PBE = 0.18579149 eV/atom STD_DH_LMP_PBE = 5.88547883e-02 eV/atom STD_DH_PBE = 5.42117972e-02 eV/atom COV_DH_PBE_LMP = 3.15509954e-03 (eV/atom)^2 Cp_solid_PBE = 4.05150489e-04 eV/atom/K Cp_liquid_PBE = 1.25204474e-03 eV/atom/K Cp_avg_PBE = 6.07725734e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.51917247 eV/atom MT_PBE = 2852.24198715 K STD_PBE = 210.99865340 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 3695.4524800560175 STD_LMP = 149.9948886257263 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.26389421 R2SCAN_energy_eV_per_atom = -12.47020209 N_solid_R2SCAN = 7 SEM_lammps_solid_R2SCAN = 2.33186410e-02 eV/atom SEM_R2SCAN_solid = 2.51558082e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.68979606 R2SCAN_energy_eV_per_atom = -11.90334633 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 5.40382003e-02 eV/atom SEM_R2SCAN_liquid = 5.44392804e-02 eV/atom DH_LMP_raw_R2SCAN = 0.57409815 eV/atom DH_LMP_R2SCAN = 0.24071718 eV/atom DH_R2SCAN = 0.23347478 eV/atom STD_DH_LMP_R2SCAN = 5.88547883e-02 eV/atom STD_DH_R2SCAN = 5.99704088e-02 eV/atom COV_DH_R2SCAN_LMP = 3.52477033e-03 (eV/atom)^2 Cp_solid_R2SCAN = 4.05150489e-04 eV/atom/K Cp_liquid_R2SCAN = 1.25204474e-03 eV/atom/K Cp_avg_R2SCAN = 6.07725734e-04 eV/atom/K DeltaT_R2SCAN = 548.57 K DH_raw_R2SCAN = 0.56685576 eV/atom MT_R2SCAN = 3584.26841556 K STD_R2SCAN = 159.09647248 K === DFT corrections end === Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 12 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 3200 | 4 | 0 | 4 3600 | 3 | 1 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3621.46 K Uncertainty = 9008.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3621.4631925489730 9001.8294137154826 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 3 1 4 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 1 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = 18745.076400 New scale = 1.0850000000000006 ============================== Iteration 2 Current scale = 1.0850000000000006 Pressure = 4568.383280 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3615.33 K Uncertainty = 11021.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3615.3291275708302 11072.012589209680 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 3 1 4 4000 0 1 1 === Find next job to run === 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 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0850000000000006 ============================== Iteration 1 Current scale = 1.0850000000000006 Pressure = -6145.631800 Step reduced to 0.005 New scale = 1.0800000000000007 ============================== Iteration 2 Current scale = 1.0800000000000007 Pressure = 16056.922630 Step reduced to 0.0025 New scale = 1.0825000000000007 ============================== Iteration 3 Current scale = 1.0825000000000007 Pressure = -4433.018680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0825000000000007 ============================== Iteration 1 Current scale = 1.0825000000000007 Pressure = 5431.799300 New scale = 1.0925000000000007 ============================== Iteration 2 Current scale = 1.0925000000000007 Pressure = -9324.478260 Step reduced to 0.005 New scale = 1.0875000000000008 ============================== Iteration 3 Current scale = 1.0875000000000008 Pressure = -9145.170760 New scale = 1.082500000000001 ============================== Iteration 4 Current scale = 1.082500000000001 Pressure = 1951.883780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.082500000000001 ============================== Iteration 1 Current scale = 1.082500000000001 Pressure = 10800.786280 New scale = 1.092500000000001 ============================== Iteration 2 Current scale = 1.092500000000001 Pressure = -1708.392460 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 12 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 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3694.06 K Uncertainty = 148.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3694.1505371248149 149.24459714074493 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 3 1 4 4000 0 4 4 current fit 1 3694.1505371248149 149.24459714074493 possibilities: current fit 0 3694.1505371248149 149.24459714074493 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 -9.705233 0.130719 1015.129536 9.917833 -1354.962637 -0.00000053 down 6.470e-09 P1 (1) 1500/1 -9.633172 0.192458 1494.581990 10.077446 -704.720027 -0.00000021 down 2.800e-08 P1 (1) 2000/1 -9.506772 0.254447 1975.974655 10.307211 6038.890130 -0.00000071 down 3.920e-08 P1 (1) 2800/1 -9.398079 0.357807 2778.637920 10.379642 47158.344050 -0.00001792 down 3.400e-09 P1 (1) 3200/1 -9.298504 0.420120 3262.544260 10.878074 88.899455 -0.00003221 down 1.220e-06 P1 (1) 3200/2 -9.363878 0.415635 3227.719470 10.643640 14853.147140 -0.00003420 down 1.680e-07 P1 (1) 3200/3 -9.296149 0.413268 3209.338145 10.766875 21659.156785 -0.00002715 down 1.270e-07 P1 (1) 3200/4 -9.326523 0.415640 3227.754860 10.675001 22775.515025 -0.00002880 down 2.460e-07 P1 (1) 3600/1 -9.043603 0.471924 3664.847620 11.866294 -45305.123500 -0.00001751 down 1.140e-05 P1 (1) 3600/2 -9.139821 0.468233 3636.184400 11.588276 -50891.091550 -0.00003900 down 9.380e-08 P1 (1) 3600/3 -9.088288 0.464280 3605.481660 11.605409 -23326.916205 -0.00002321 down 1.700e-06 P1 (1) 3600/4 -9.138247 0.470586 3654.456685 11.473776 -32391.438950 -0.00003436 down 5.930e-07 P1 (1) 4000/1 -8.574369 0.510763 3966.456975 13.396348 28221.395010 0.00001756 up 1.400e-04 P1 (1) 4000/2 -8.603746 0.512988 3983.737370 13.095637 39379.665255 0.00002676 up 1.040e-04 P1 (1) 4000/3 -8.598656 0.516580 4011.634850 13.332476 26403.492935 0.00001810 up 1.290e-04 P1 (1) 4000/4 -8.590718 0.514625 3996.450840 13.288822 27230.807975 0.00002117 up 1.450e-04 P1 (1) 500/1 -9.769932 0.064535 501.158971 9.750045 2516.321103 -0.00000004 down 2.600e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 12 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 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3695.45 K Uncertainty = 149.99 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/101f54cf-3646-45e0-a7de-9f5b858d8fed/TiN/Dir_lammps/cost_table.out Collected 67 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 67 Total wall time = 2:40:36 Total seconds = 9636 Total GPU hours = 2.68 ====================================