======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 9.6087419999999995 -9.6584339999999997 0.0000000000000000 9.6087419999999995 9.6584339999999997 19.160537999999999 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.624 13.624 19.161 90.000 90.000 90.296 In UNIT-cell, number of atoms: 32 48 total: 80 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 5.2190601328626574E-002 5.2035948098096509E-002 5.2035948098096509E-002 -0.0000000000000000 -5.1768226608992718E-002 5.1768226608992718E-002 0.0000000000000000 In SUPER-cell, number of atoms: 128 192 total: 320 POSCAR_STRCT atoms = 320 Accepted radius = 14 with 320 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps ['Mn', 'O'] elements: ['Mn', 'O'] counts: [128, 192] solid atom IDs: 1:320 liquid atom IDs: 321:640 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 = 5631.860820 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -29962.692700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -13272.989030 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 5446.879262 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -4242.509204 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 = 43763.616500 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = 13845.770730 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = -3911.271011 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 22042.263400 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = 8541.399750 New scale = 1.0425000000000002 ============================== Iteration 3 Current scale = 1.0425000000000002 Pressure = -4467.061175 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = 16083.568200 New scale = 1.0525000000000002 ============================== Iteration 2 Current scale = 1.0525000000000002 Pressure = -857.517355 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7613.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7590.9560132804527 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === 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: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 21718.305600 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -4643.148787 Converged! Now running full trajectory... Completed! ============================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 11 MT_LMP = 1524.1604624223455 STD_LMP = 33.83428290809674 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.25482417 PBE_energy_eV_per_atom = -7.37268986 N_solid_PBE = 7 SEM_lammps_solid_PBE = 5.90015211e-03 eV/atom SEM_PBE_solid = 5.88115576e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.19523031 PBE_energy_eV_per_atom = -7.33070527 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 5.41350075e-03 eV/atom SEM_PBE_liquid = 1.36427561e-02 eV/atom DH_LMP_raw_PBE = 0.05959386 eV/atom DH_LMP_PBE = 0.01668923 eV/atom DH_PBE = -0.00092005 eV/atom STD_DH_LMP_PBE = 8.00735820e-03 eV/atom STD_DH_PBE = 1.48564056e-02 eV/atom COV_DH_PBE_LMP = 7.15202318e-05 (eV/atom)^2 Cp_solid_PBE = 2.09640625e-04 eV/atom/K Cp_liquid_PBE = 3.09853333e-04 eV/atom/K Cp_avg_PBE = 2.59746979e-04 eV/atom/K DeltaT_PBE = 165.18 K DH_raw_PBE = 0.04198459 eV/atom MT_PBE = -84.02408784 K STD_PBE = 1381.39038461 K === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 1524.1604624223455 STD_LMP = 33.83428290809674 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end === Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/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 1250 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.99 K Uncertainty = 7330.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.9873009999999 7362.4697623302427 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === 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: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = -15129.831500 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -5676.518673 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 2439.241081 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qng7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/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 1250 | 1 | 0 | 1 1375 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1387.72 K Uncertainty = 7137.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1387.7171264999999 7123.7205221020267 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 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 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -971.697065 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 640.500593 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 1086.726183 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = -9088.270532 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = 1477.452164 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 = 4030.018440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -396.639890 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 2 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 | 3 | 1 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1501.92 K Uncertainty = 5476.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1501.9165706346998 5501.3157528284428 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 3 1 4 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: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 1750.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = -7314.817920 Step reduced to 0.005 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = -5946.830364 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = 3787.485030 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 3 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 | 3 | 1 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1507.89 K Uncertainty = 5392.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1507.8901869008851 5394.9105020195793 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 3 1 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: 1 MD duplicate(s) at 1625.0000000000000 K next job: 1 MD duplicate(s) at 1625.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 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 = 3198.623913 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 1 Adaptive temp step = 100 1625 Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 4 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 | 3 | 1 | 4 1625 | 0 | 1 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1 1500.96 K Uncertainty = 782.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1500.9641405762500 782.19059893535882 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 3 1 4 1625 0 1 1 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 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.037500000000000Pressure = 361.381330 Converged! Now running full trajectory... /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps ['Mn', 'O'] elements: ['Mn', 'O'] counts: [128, 192] solid atom IDs: 1:320 liquid atom IDs: 321:640 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 /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 4 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 | 3 | 1 | 4 1625 | 0 | 1 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1500.96 K Uncertainty = 783.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1500.9641405762500 790.70279282182969 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 3 1 4 1625 0 1 1 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 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 1456.841190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 6257.315500 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = -5230.005066 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = -3977.768428 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -822.526690 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1524.35 K Uncertainty = 34.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1524.0316801416332 33.925253002759945 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 3 1 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 current fit 1 1524.0316801416332 33.925253002759945 possibilities: current fit 0 1524.0316801416332 33.925253002759945 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 -7.365513 0.129062 1000.027496 11.734149 2215.645707 -0.00000463 down 9.870e-07 P1 (1) 1250/1 -7.306113 0.162345 1257.918730 11.903026 1967.610111 -0.00000653 down 2.740e-06 P1 (1) 1375/1 -7.243825 0.176679 1368.987240 12.369317 -716.334636 -0.00000126 down 2.310e-06 P1 (1) 1375/2 -7.258700 0.179420 1390.226330 12.371290 -4937.441599 -0.00000343 down 2.750e-06 P1 (1) 1375/3 -7.277877 0.178473 1382.891100 12.153148 -5247.733917 -0.00000610 down 1.940e-06 P1 (1) 1375/4 -7.279521 0.177915 1378.568165 12.129448 -4485.383924 -0.00000692 down 7.570e-07 P1 (1) 1500/1 -7.215865 0.193486 1499.212105 12.510915 -3761.669736 -0.00000265 down 9.470e-06 P1 (1) 1500/2 -7.245861 0.193702 1500.891880 12.380853 -11824.152730 -0.00000489 down 2.550e-06 P1 (1) 1500/3 -7.234985 0.193491 1499.255970 12.370764 -5250.006952 -0.00000438 down 2.530e-06 P1 (1) 1500/4 -7.247491 0.196216 1520.366955 12.356606 -6760.606300 -0.00000702 down 2.390e-06 P1 (1) 1625/1 -7.171988 0.210372 1630.054035 12.820072 -6995.388716 0.00000145 up 8.430e-06 P1 (1) 1625/2 -7.201362 0.210347 1629.858070 12.669979 -6856.556948 -0.00000523 down 7.590e-06 P1 (1) 1625/3 -7.183261 0.207373 1606.816990 12.677748 -3248.236665 -0.00000286 down 1.010e-05 P1 (1) 1625/4 -7.202733 0.208956 1619.079970 12.513020 -2457.962584 -0.00000334 down 6.360e-06 P1 (1) 1750/1 -7.129446 0.226708 1756.633715 13.028077 -4569.238999 0.00000238 up 7.310e-06 P1 (1) 2000/1 -7.003225 0.255326 1978.380050 13.746372 8969.045770 0.00000502 up 3.600e-05 P1 (1) 500/1 -7.492580 0.064921 503.039779 11.322172 -1582.083762 0.00000007 up 4.580e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1524.16 K Uncertainty = 33.83 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/cost_table.out Collected 51 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 51 Total wall time = 6:56:18 Total seconds = 24978 Total GPU hours = 6.94 ====================================