======================================================================================================= 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 7.7591038000000001 -8.5717752399999991 0.0000000000000000 7.7591038000000001 8.5717752399999991 11.638655700000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.562 11.562 11.639 90.000 90.000 95.698 In UNIT-cell, number of atoms: 1 1 3 total: 5 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.5920575861695089E-002 6.4440431896271314E-002 6.4440431896271314E-002 -0.0000000000000000 -5.8330974156527236E-002 5.8330974156527236E-002 0.0000000000000000 In SUPER-cell, number of atoms: 24 24 72 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps ['Ti', 'Pb', 'O'] elements: ['Ti', 'Pb', 'O'] counts: [24, 24, 72] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = 21124.129790 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -7562.730194 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 5290.570618 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -1119.309529 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 9373.629966 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -17796.042780 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 2194.214430 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 30888.283800 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 24174.920020 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = 9252.697150 New scale = 1.0425000000000002 ============================== Iteration 4 Current scale = 1.0425000000000002 Pressure = -7108.396940 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 5 Current scale = 1.0375000000000003 Pressure = 2538.187799 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 39655.676900 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 32446.808000 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = 16039.539840 New scale = 1.0675000000000003 ============================== Iteration 4 Current scale = 1.0675000000000003 Pressure = 15659.540230 New scale = 1.0775000000000003 ============================== Iteration 5 Current scale = 1.0775000000000003 Pressure = 13750.093194 New scale = 1.0875000000000004 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/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 = 7266.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7252.4638471125327 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: 1.0875000000000004 ============================== Iteration 1 Current scale = 1.0875000000000004 Pressure = -3148.666550 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7260.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7286.4313382876908 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === 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: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 24251.982800 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 12188.634780 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = 10492.918880 New scale = 1.0675000000000003 ============================== Iteration 4 Current scale = 1.0675000000000003 Pressure = -1492.156020 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 0 | 1 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1538.83 K Uncertainty = 7295.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1538.8273520000000 7290.3786734015321 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 0 1 1 1750 0 1 1 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 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 3282.255440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 14134.329700 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 2442.995580 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = -10709.617930 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 5804.314700 Step reduced to 0.0025 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = -1033.648889 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = -2744.940680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = 7667.071810 New scale = 1.0775000000000003 ============================== Iteration 2 Current scale = 1.0775000000000003 Pressure = -5364.626400 Step reduced to 0.005 New scale = 1.0725000000000005 ============================== Iteration 3 Current scale = 1.0725000000000005 Pressure = 2185.947470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0725000000000005 ============================== Iteration 1 Current scale = 1.0725000000000005 Pressure = 5743.207740 New scale = 1.0825000000000005 ============================== Iteration 2 Current scale = 1.0825000000000005 Pressure = -7805.580680 Step reduced to 0.005 New scale = 1.0775000000000006 ============================== Iteration 3 Current scale = 1.0775000000000006 Pressure = -4150.960020 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 2 | 2 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1336.07 K Uncertainty = 291.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1335.3279689243907 292.03826174176612 500 1 0 1 1000 1 0 1 1500 2 2 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 12530.732150 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -1017.275677 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1250, 1250, 1 Adaptive temp step = 100 1250 Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1500 | 2 | 2 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1433.22 K Uncertainty = 144.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1432.9575015049063 145.39682532323044 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 2 2 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -9147.278915 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -5276.631010 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -5176.180807 New scale = 1.0300000000000007 ============================== Iteration 4 Current scale = 1.0300000000000007 Pressure = -1997.189180 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1375, 1375, 1 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/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 1250 | 1 | 0 | 1 1375 | 1 | 0 | 1 1500 | 2 | 2 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1475.04 K Uncertainty = 78.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1475.1134716014592 78.129743655659993 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 2 2 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 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 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = -5042.748280 Step reduced to 0.005 New scale = 1.0250000000000008 ============================== Iteration 2 Current scale = 1.0250000000000008 Pressure = 8247.061160 Step reduced to 0.0025 New scale = 1.0275000000000007 ============================== Iteration 3 Current scale = 1.0275000000000007 Pressure = -946.782856 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = -8778.714900 Step reduced to 0.005 New scale = 1.0225000000000009 ============================== Iteration 2 Current scale = 1.0225000000000009 Pressure = 10471.257989 Step reduced to 0.0025 New scale = 1.0250000000000008 ============================== Iteration 3 Current scale = 1.0250000000000008 Pressure = 10891.548420 New scale = 1.0275000000000007 ============================== Iteration 4 Current scale = 1.0275000000000007 Pressure = 19520.154500 New scale = 1.0300000000000007 ============================== Iteration 5 Current scale = 1.0300000000000007 Pressure = 9921.194450 New scale = 1.0325000000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 22.085839 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 1499.4189974243964 STD_LMP = 34.3554423083935 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.36460361 PBE_energy_eV_per_atom = -7.36996378 N_solid_PBE = 6 SEM_lammps_solid_PBE = 9.73760939e-03 eV/atom SEM_PBE_solid = 1.06536238e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.27646222 PBE_energy_eV_per_atom = -7.27702321 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 5.14976278e-03 eV/atom SEM_PBE_liquid = 4.83959059e-03 eV/atom DH_LMP_raw_PBE = 0.08814139 eV/atom DH_LMP_PBE = 0.03796146 eV/atom DH_PBE = 0.04276064 eV/atom STD_DH_LMP_PBE = 1.10154933e-02 eV/atom STD_DH_PBE = 1.17013391e-02 eV/atom COV_DH_PBE_LMP = 1.28071006e-04 (eV/atom)^2 Cp_solid_PBE = 4.58485833e-04 eV/atom/K Cp_liquid_PBE = 1.43673333e-04 eV/atom/K Cp_avg_PBE = 3.01079583e-04 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.09294057 eV/atom MT_PBE = 1688.97908137 K STD_PBE = 71.94857598 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 1499.4189974243964 STD_LMP = 34.3554423083935 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.36460361 R2SCAN_energy_eV_per_atom = -19.74551274 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 9.73760939e-03 eV/atom SEM_R2SCAN_solid = 1.71664894e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.27646222 R2SCAN_energy_eV_per_atom = -19.61400730 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 5.14976278e-03 eV/atom SEM_R2SCAN_liquid = 3.50972500e-03 eV/atom DH_LMP_raw_R2SCAN = 0.08814139 eV/atom DH_LMP_R2SCAN = 0.03796146 eV/atom DH_R2SCAN = 0.08132551 eV/atom STD_DH_LMP_R2SCAN = 1.10154933e-02 eV/atom STD_DH_R2SCAN = 1.75216017e-02 eV/atom COV_DH_R2SCAN_LMP = 1.71069298e-04 (eV/atom)^2 Cp_solid_R2SCAN = 4.58485833e-04 eV/atom/K Cp_liquid_R2SCAN = 1.43673333e-04 eV/atom/K Cp_avg_R2SCAN = 3.01079583e-04 eV/atom/K DeltaT_R2SCAN = 166.67 K DH_raw_R2SCAN = 0.13150544 eV/atom MT_R2SCAN = 3212.23214394 K STD_R2SCAN = 457.92176680 K === DFT corrections end === Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 2 | 2 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1499.52 K Uncertainty = 34.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1499.6084196469790 34.333998584074379 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 2 2 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 current fit 1 1499.6084196469790 34.333998584074379 possibilities: current fit 0 1499.6084196469790 34.333998584074379 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 -7.458126 0.125807 977.355969 13.834537 -781.995363 0.00000009 up 7.570e-08 P1 (1) 1250/1 -7.425741 0.160779 1249.047050 13.896042 4647.915076 -0.00000078 down 2.280e-08 1375/1 -7.404917 0.176201 1368.850105 13.964937 2685.427778 -0.00000278 down 8.660e-08 P1 (1) 1375/2 -7.396975 0.177964 1382.548365 14.231030 -163.563259 -0.00000432 down 7.090e-07 P1 (1) 1375/3 -7.352151 0.177213 1376.712885 15.317888 8039.962645 -0.00000058 down 1.620e-06 P1 (1) 1375/4 -7.385740 0.179716 1396.160530 14.874809 -6561.254570 -0.00000587 down 4.330e-08 P1 (1) 1500/1 -7.331664 0.193204 1500.941910 15.842153 -689.721560 0.00000080 up 1.340e-06 P1 (1) 1500/2 -7.309859 0.191431 1487.172355 16.362786 11468.696310 0.00000333 up 2.070e-06 P1 (1) 1500/3 -7.293172 0.191893 1490.763115 17.015211 21844.587550 0.00000334 up 9.480e-06 P1 (1) 1500/4 -7.296166 0.190422 1479.330080 16.839121 20844.203100 0.00000320 up 5.440e-06 P1 (1) 1625/1 -7.271147 0.210845 1637.989995 18.470921 9179.762585 0.00000310 up 8.140e-06 P1 (1) 1625/2 -7.270417 0.207854 1614.755400 18.311360 11396.123870 0.00000192 up 1.230e-05 P1 (1) 1625/3 -7.257220 0.208428 1619.216125 18.639553 9834.626545 0.00000318 up 1.610e-05 P1 (1) 1625/4 -7.269021 0.210354 1634.182005 18.866043 7829.203154 0.00000144 up 2.930e-05 P1 (1) 1750/1 -7.251198 0.226443 1759.169195 19.057812 11087.137245 0.00000104 up 1.290e-05 P1 (1) 2000/1 -7.200344 0.252579 1962.215935 19.286833 10234.925653 0.00000147 up 1.380e-05 P1 (1) 500/1 -7.515059 0.064296 499.500537 13.601320 763.409369 0.00000001 up 9.430e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 2 | 2 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1499.42 K Uncertainty = 34.36 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8649416f-b4c1-4923-a56d-fd33e8b5787c/TiPbO3/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 = 2:13:09 Total seconds = 7989 Total GPU hours = 2.22 ====================================