======================================================================================================= 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 0.0000000000000000 -12.379365140000001 -9.9272297399999996 10.805673519999999 0.0000000000000000 9.9272297399999996 10.805673519999999 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.379 14.674 14.674 85.148 90.000 90.000 In UNIT-cell, number of atoms: 8 12 total: 20 Inverse Matrix is: 0.0000000000000000 -5.0366518464394876E-002 5.0366518464394876E-002 0.0000000000000000 4.6271988421134530E-002 4.6271988421134530E-002 -8.0779586730891098E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 64 96 total: 160 POSCAR_STRCT atoms = 160 Accepted radius = 14 with 160 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps ['Sb', 'O'] elements: ['Sb', 'O'] counts: [64, 96] solid atom IDs: 1:160 liquid atom IDs: 161:320 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 = 28311.831700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 19667.389760 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 11424.622270 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 4143.501090 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 15736.549900 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 8293.227880 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 4461.699850 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 6976.612800 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 4993.758876 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 10364.182010 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 8864.394690 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = -261.735260 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8276.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8272.4441303668627 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 13012.511500 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 6466.159720 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 1735.892640 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 759.09 K Uncertainty = 8259.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8265.4443187978159 500 1 0 1 750 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1562.122600 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/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 | 1 750 | 1 | 0 | 1 875 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 896.41 K Uncertainty = 7565.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 896.40593000000001 7558.2584259219411 500 1 0 1 750 1 0 1 875 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 2751.137202 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 3869.127150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 2444.513180 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 4716.694560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1834.823950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 6147.468240 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = -3957.305281 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/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 | 1 750 | 1 | 0 | 1 875 | 3 | 1 | 4 1000 | 2 | 2 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 986.05 K Uncertainty = 3221.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 986.05164799999989 3211.2382493355522 500 1 0 1 750 1 0 1 875 3 1 4 1000 2 2 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 1 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 3626.060820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 188.235180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 244.041814 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -653.615930 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 === DFT corrections begin === === PBE correction === N rows with PBE energy = 16 MT_LMP = 960.5652006520314 STD_LMP = 53.486654369175 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.71812417 PBE_energy_eV_per_atom = -5.73222270 N_solid_PBE = 3 SEM_lammps_solid_PBE = 6.66096139e-03 eV/atom SEM_PBE_solid = 7.24038240e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.71004495 PBE_energy_eV_per_atom = -5.72501235 N_liquid_PBE = 13 SEM_lammps_liquid_PBE = 2.33686684e-03 eV/atom SEM_PBE_liquid = 2.36726502e-03 eV/atom DH_LMP_raw_PBE = 0.00807921 eV/atom DH_LMP_PBE = 0.00486760 eV/atom DH_PBE = 0.00399874 eV/atom STD_DH_LMP_PBE = 7.05899095e-03 eV/atom STD_DH_PBE = 7.61755085e-03 eV/atom COV_DH_PBE_LMP = 5.36254237e-05 (eV/atom)^2 Cp_solid_PBE = 2.52510081e-04 eV/atom/K Cp_liquid_PBE = 1.51531778e-04 eV/atom/K Cp_avg_PBE = 2.02020929e-04 eV/atom/K DeltaT_PBE = 15.90 K DH_raw_PBE = 0.00721035 eV/atom MT_PBE = 789.10513964 K STD_PBE = 374.32034991 K === R2SCAN correction === N rows with R2SCAN energy = 16 MT_LMP = 960.5652006520314 STD_LMP = 53.486654369175 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.71812417 R2SCAN_energy_eV_per_atom = -15.02269971 N_solid_R2SCAN = 3 SEM_lammps_solid_R2SCAN = 6.66096139e-03 eV/atom SEM_R2SCAN_solid = 7.36989018e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.71004495 R2SCAN_energy_eV_per_atom = -15.01330203 N_liquid_R2SCAN = 13 SEM_lammps_liquid_R2SCAN = 2.33686684e-03 eV/atom SEM_R2SCAN_liquid = 2.49839585e-03 eV/atom DH_LMP_raw_R2SCAN = 0.00807921 eV/atom DH_LMP_R2SCAN = 0.00486760 eV/atom DH_R2SCAN = 0.00618607 eV/atom STD_DH_LMP_R2SCAN = 7.05899095e-03 eV/atom STD_DH_R2SCAN = 7.78185473e-03 eV/atom COV_DH_R2SCAN_LMP = 5.45846558e-05 (eV/atom)^2 Cp_solid_R2SCAN = 2.52510081e-04 eV/atom/K Cp_liquid_R2SCAN = 1.51531778e-04 eV/atom/K Cp_avg_R2SCAN = 2.02020929e-04 eV/atom/K DeltaT_R2SCAN = 15.90 K DH_raw_R2SCAN = 0.00939768 eV/atom MT_R2SCAN = 1220.74980419 K STD_R2SCAN = 306.71752602 K === DFT corrections end === Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 3 | 1 | 4 875 | 3 | 1 | 4 1000 | 2 | 2 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 954.91 K Uncertainty = 2554.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 954.91348199999993 2570.1463227165827 500 1 0 1 750 3 1 4 875 3 1 4 1000 2 2 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 1 MD duplicate(s) at 1125.0000000000000 K next job: 1 MD duplicate(s) at 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -4388.547597 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2524.020804 Converged! Now running full trajectory... Completed! ============================== 625, 625, 1 Adaptive temp step = 100 625 Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 1 | 0 | 1 750 | 3 | 1 | 4 875 | 3 | 1 | 4 1000 | 2 | 2 | 4 1125 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1009.98 K Uncertainty = 2701.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1009.9797120000002 2697.2746308128831 500 1 0 1 625 1 0 1 750 3 1 4 875 3 1 4 1000 2 2 4 1125 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -3145.200697 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -3630.791812 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -1597.966270 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2248.210438 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 1475.047690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 4373.406000 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2892.264680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 5263.399880 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = -520.461870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = -2287.065020 Converged! Now running full trajectory... Completed! ============================== 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 3 | 1 | 4 1000 | 2 | 2 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 960.26 K Uncertainty = 90.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 960.47074752636001 90.949836132388882 500 1 0 1 625 4 0 4 750 3 1 4 875 3 1 4 1000 2 2 4 1125 1 3 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 960.47074752636001 90.949836132388882 possibilities: current fit 1 960.90041332377643 91.095178309762829 possibilities: 500.00000000000000 2 0 2 1 960.39038198973878 88.813659550948714 625.00000000000000 8 0 8 1 963.69098041076882 79.556023580046045 625.00000000000000 7 1 8 1 963.78088889099399 156.54192555025969 750.00000000000000 6 2 8 1 954.86721462094476 95.837275675647518 750.00000000000000 7 1 8 1 975.46072830859111 75.394554346882003 875.00000000000000 6 2 8 1 975.29864029774387 86.435132980475615 875.00000000000000 5 3 8 1 943.60130089406982 84.827690018089257 1000.0000000000000 4 4 8 1 969.16088511554483 85.848120513340149 1000.0000000000000 4 4 8 1 969.78082726619596 85.668719583017193 1125.0000000000000 2 6 8 1 952.72229115695563 76.662254936052562 1125.0000000000000 2 6 8 1 952.35067636990277 77.053584076421402 1250.0000000000000 0 8 8 1 935.47238776500990 65.411971870855368 1250.0000000000000 1 7 8 1 964.32411789424953 84.887731460649164 1500.0000000000000 0 2 2 1 953.63401284701501 80.967931123751569 1500.0000000000000 0 2 2 1 953.60997350060825 80.678210213907775 2000.0000000000000 0 2 2 1 955.80123466084240 82.522792583174208 562.50000000000000 4 0 4 1 962.11501519402873 82.474997672646225 687.50000000000000 3 1 4 1 953.48584168206696 114.50025734345040 812.50000000000000 3 1 4 1 962.98985119232657 88.452868311890526 937.50000000000000 2 2 4 1 956.29895110488553 82.300831050171325 1062.5000000000000 1 3 4 1 945.33002423234598 73.715799903193258 1187.5000000000000 0 4 4 1 930.94829516534026 64.508848130862717 1375.0000000000000 0 4 4 1 939.86773075864119 67.338303750206691 1750.0000000000000 0 4 4 1 947.14270390062495 71.688775904003407 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 2 MD duplicate(s) at 1500.0000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 9832.249440 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 2690.758679 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 3 | 1 | 4 1000 | 2 | 2 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 954.14 K Uncertainty = 80.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 953.59074462371450 80.880098641883009 500 1 0 1 625 4 0 4 750 3 1 4 875 3 1 4 1000 2 2 4 1125 1 3 4 1250 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 953.59074462371450 80.880098641883009 possibilities: current fit 1 953.61900938257577 81.220993462730533 possibilities: 500.00000000000000 2 0 2 1 954.13522680578774 79.658204847667747 625.00000000000000 8 0 8 1 958.81662092745455 73.444809763590143 625.00000000000000 7 1 8 1 939.59323203457041 114.08325735020597 750.00000000000000 6 2 8 1 945.62282548363646 82.900841469374470 750.00000000000000 7 1 8 1 970.17994917197643 69.745060842809863 875.00000000000000 6 2 8 1 967.08936645911831 75.144684378075794 875.00000000000000 5 3 8 1 937.36790379686806 75.173269075206150 1000.0000000000000 4 4 8 1 962.84291246739747 76.071698537573184 1000.0000000000000 4 4 8 1 963.11529143022506 76.038352942530892 1125.0000000000000 2 6 8 1 949.59410190048220 72.345779973632716 1125.0000000000000 2 6 8 1 949.53760561788147 72.439480442103758 1250.0000000000000 0 8 8 1 933.74368580838154 64.026722530226380 1250.0000000000000 1 7 8 1 959.14078250085299 79.350524360034598 1500.0000000000000 0 4 4 1 945.93589817833151 71.949945887295982 1500.0000000000000 0 4 4 1 946.02738112857696 71.610431553676051 2000.0000000000000 0 2 2 1 951.00267905892088 77.172695323559807 562.50000000000000 4 0 4 1 955.92728533386423 75.608264384257055 687.50000000000000 3 1 4 1 939.45726349567155 93.718774040183376 812.50000000000000 3 1 4 1 954.00427466666167 76.468947017300152 937.50000000000000 2 2 4 1 950.29895858736904 73.137102433996660 1062.5000000000000 1 3 4 1 941.91401077194723 69.269235814207136 1187.5000000000000 0 4 4 1 929.35069911130529 63.073403253900700 1375.0000000000000 0 4 4 1 938.36633748457371 65.801453939599469 1750.0000000000000 0 4 4 1 944.66790380901750 69.558477176195296 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp ste100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 1665.974609 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 668.825480 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 16 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 3 | 1 | 4 1000 | 2 | 2 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 945.94 K Uncertainty = 72.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 945.68482312539743 71.851443130467146 500 1 0 1 625 4 0 4 750 3 1 4 875 3 1 4 1000 2 2 4 1125 1 3 4 1250 0 4 4 1500 0 4 4 2000 0 1 1 current fit 1 945.68482312539743 71.851443130467146 possibilities: current fit 1 945.94428708536441 71.620763483217701 possibilities: 500.00000000000000 2 0 2 1 946.05460218166900 71.158020295739846 625.00000000000000 8 0 8 1 951.83453505038665 66.846870590071447 625.00000000000000 7 1 8 1 919.00250138373394 87.388862818099085 750.00000000000000 6 2 8 1 934.23925549291118 70.863460317008929 750.00000000000000 7 1 8 1 963.25155117685119 63.273574251434894 875.00000000000000 6 2 8 1 958.66813791550999 65.189380472062069 875.00000000000000 5 3 8 1 929.77054917151509 65.678623537409294 1000.0000000000000 4 4 8 1 956.04160980773520 67.078266811512862 1000.0000000000000 4 4 8 1 956.38393229569624 67.284365819665084 1125.0000000000000 2 6 8 1 945.29548576029833 67.304543797005536 1125.0000000000000 2 6 8 1 945.27052538366752 67.336250028450536 1250.0000000000000 0 8 8 1 931.29390075861124 61.763050526650687 1250.0000000000000 1 7 8 1 953.02158974847362 72.795481221019173 1500.0000000000000 0 8 8 1 938.74508480180998 64.512550547235151 1500.0000000000000 0 8 8 1 938.67480017340904 64.508804346400666 2000.0000000000000 0 2 2 1 944.78487845691757 70.269503845211872 562.50000000000000 4 0 4 1 948.68667469876868 68.310341009768152 687.50000000000000 3 1 4 1 925.71507719322437 77.898109085349404 812.50000000000000 3 1 4 1 945.20661610883280 66.828310868529059 937.50000000000000 2 2 4 1 943.95692590581939 65.061067362224321 1062.5000000000000 1 3 4 1 938.43889556142869 64.528262639348469 1187.5000000000000 0 4 4 1 927.98482836462722 60.733307162685605 1375.0000000000000 0 4 4 1 935.88545601783756 63.162047602036729 1750.0000000000000 0 4 4 1 940.82885726522420 66.118455039905271 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1187.5000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1187, 1187, 4 Adaptive temp step = 100 1187 Start running job (temp, id) 1187 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2949.403440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2888.473030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3338.538370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3727.098310 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out Collected 34 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 19 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 3 | 1 | 4 1000 | 2 | 2 | 4 1125 | 1 | 3 | 4 1187 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 949.82 K Uncertainty = 70.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 950.31253720753716 69.721264176580235 500 1 0 1 625 4 0 4 750 3 1 4 875 3 1 4 1000 2 2 4 1125 1 3 4 1187 1 3 4 1250 0 4 4 1500 0 4 4 2000 0 1 1 current fit 1 950.31253720753716 69.721264176580235 possibilities: current fit 1 950.15723373241815 69.877406772093948 possibilities: 500.00000000000000 2 0 2 1 950.40153854191055 69.423070368768720 625.00000000000000 8 0 8 1 957.08204745242824 64.631728397616740 625.00000000000000 7 1 8 1 918.37592517410485 80.819196022826915 750.00000000000000 6 2 8 1 937.74705350657030 67.909582287863572 750.00000000000000 7 1 8 1 969.50698347165178 60.679976153184249 875.00000000000000 6 2 8 1 961.77411547837733 62.604759234869007 875.00000000000000 5 3 8 1 933.75596020005594 65.140587363824451 1000.0000000000000 4 4 8 1 957.99306167782197 65.474075837367039 1000.0000000000000 4 4 8 1 958.04507671071690 65.347082695745840 1125.0000000000000 2 6 8 1 948.05517543190558 66.400543538210925 1125.0000000000000 3 5 8 1 971.43238959072119 72.588045605634747 1187.0000000000000 2 6 8 1 952.68729663119439 68.546884777497951 1187.0000000000000 1 7 8 1 933.85872857472543 61.749990119055056 1250.0000000000000 0 8 8 1 938.04772753338659 62.573079242714606 1250.0000000000000 1 7 8 1 955.03692314710884 70.470009317950655 1500.0000000000000 0 8 8 1 944.75244652351932 64.458996744924860 1500.0000000000000 0 8 8 1 944.76447404159728 64.440013981723013 2000.0000000000000 0 2 2 1 949.24579722532792 68.726640842043835 562.50000000000000 4 0 4 1 954.25475070885807 66.740785821625479 687.50000000000000 3 1 4 1 927.43373089325507 73.153696927560063 812.50000000000000 3 1 4 1 949.73182395136018 64.346789923730611 937.50000000000000 2 2 4 1 946.88444782093575 63.786129868530374 1062.5000000000000 1 3 4 1 941.67992185957701 64.558056773030245 1156.0000000000000 1 3 4 1 950.73788365750033 67.439369612377135 1218.5000000000000 0 4 4 1 935.75520307057445 62.259883491172793 1375.0000000000000 0 4 4 1 942.47576422217207 63.656905048241221 1750.0000000000000 0 4 4 1 947.02223967437146 65.742370294598459 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1187.0000000000000 K next job: 4 MD duplicate(s) at 1187.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 8 MD duplicate(s) at 750.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1187, 1187, 4 Adaptive temp step = 100 1187 1187, 1187, 4 Adaptive temp step = 100 1187 1250, 1250, 4 Adaptive temp step = 100 1250 750, 750, 8 Adaptive temp step = 100 750 Start running job (temp, id) 750 1400 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 3755.519460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1500 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 4514.751300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1600 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 613.890771 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1700 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 3012.300171 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out Collected 38 folders Wrote phase_pred.csv Label counts: solid = 19 liquid = 19 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 7 | 1 | 8 875 | 3 | 1 | 4 1000 | 2 | 2 | 4 1125 | 1 | 3 | 4 1187 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 969.42 K Uncertainty = 60.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 969.35818457582388 60.791830997107155 500 1 0 1 625 4 0 4 750 7 1 8 875 3 1 4 1000 2 2 4 1125 1 3 4 1187 1 3 4 1250 0 4 4 1500 0 4 4 2000 0 1 1 current fit 1 969.35818457582388 60.791830997107155 possibilities: current fit 1 969.25608804388389 60.874440616783779 possibilities: 500.00000000000000 2 0 2 1 969.40853763417113 60.563477828457394 625.00000000000000 8 0 8 1 972.07034282966742 58.727508241235078 625.00000000000000 7 1 8 1 945.52802496887853 72.081823815898346 750.00000000000000 14 2 16 1 966.77832032677884 57.708830999746816 750.00000000000000 14 2 16 1 966.83576861027359 57.871790474881792 875.00000000000000 6 2 8 1 974.54149226409095 56.383566412466791 875.00000000000000 5 3 8 1 951.66841624876599 56.854735092530994 1000.0000000000000 4 4 8 1 974.51623121268722 56.344932083313317 1000.0000000000000 4 4 8 1 974.85077090455070 56.518229077473343 1125.0000000000000 2 6 8 1 968.10502777615682 56.748166463248467 1125.0000000000000 3 5 8 1 990.61191265053014 62.281621896994956 1187.0000000000000 2 6 8 1 972.77062669377426 58.711636791250314 1187.0000000000000 1 7 8 1 952.86851040775741 53.168140255677649 1250.0000000000000 0 8 8 1 956.52010916753591 54.042661662605965 1250.0000000000000 1 7 8 1 976.42049070494670 61.101916424589056 1500.0000000000000 0 8 8 1 963.62358174164308 56.419962230639733 1500.0000000000000 0 8 8 1 963.24221134133461 56.237421780985841 2000.0000000000000 0 2 2 1 968.39797557704424 59.735164697052909 562.50000000000000 4 0 4 1 971.05610790510286 59.656757934543727 687.50000000000000 3 1 4 1 949.40747549558978 66.031870961103579 812.50000000000000 3 1 4 1 964.18690644720596 58.387323774237984 937.50000000000000 2 2 4 1 963.34208735145648 55.534183738184012 1062.5000000000000 1 3 4 1 961.23814824131932 54.925706317140559 1156.0000000000000 1 3 4 1 970.45115563187403 57.831824508470248 1218.5000000000000 0 4 4 1 954.66002875449738 53.821118186362774 1375.0000000000000 0 4 4 1 961.02176058529687 55.400377350314848 1750.0000000000000 0 4 4 1 966.00514426627899 57.739428056705869 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1187.0000000000000 K next job: 4 MD duplicate(s) at 1187.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 8 MD duplicate(s) at 1187.0000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1187, 1187, 4 Adaptive temp step = 100 1187 1187, 1187, 4 Adaptive temp step = 100 1187 1250, 1250, 4 Adaptive temp step = 100 1250 1187, 1187, 8 Adaptive temp step = 100 1187 Start running job (temp, id) 1187 1400 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2398.060609 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1500 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2167.207370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1600 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3050.175290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1700 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 4208.661940 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out Collected 42 folders Wrote phase_pred.csv Label counts: solid = 20 liquid = 22 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 7 | 1 | 8 875 | 3 | 1 | 4 1000 | 2 | 2 | 4 1125 | 1 | 3 | 4 1187 | 2 | 6 | 8 1250 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 973.16 K Uncertainty = 58.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 972.78036092676575 59.115338132510118 500 1 0 1 625 4 0 4 750 7 1 8 875 3 1 4 1000 2 2 4 1125 1 3 4 1187 2 6 8 1250 0 4 4 1500 0 4 4 2000 0 1 1 current fit 1 972.78036092676575 59.115338132510118 possibilities: current fit 1 973.05180587713050 58.684734596607861 possibilities: 500.00000000000000 2 0 2 1 973.21912632177623 58.731944276693433 625.00000000000000 8 0 8 1 976.35781381785898 56.568821187547314 625.00000000000000 7 1 8 1 945.02832070973250 67.638011568638376 750.00000000000000 14 2 16 1 970.01264644579919 54.862736980099200 750.00000000000000 14 2 16 1 970.30953127427608 55.036697041985150 875.00000000000000 6 2 8 1 977.59612742166030 54.342396639884953 875.00000000000000 5 3 8 1 955.09912079284106 55.406447495844901 1000.0000000000000 4 4 8 1 976.65572069423229 54.771157643783361 1000.0000000000000 4 4 8 1 976.44126720429631 54.853198994867590 1125.0000000000000 2 6 8 1 970.86690330033537 55.771625750573655 1125.0000000000000 3 5 8 1 990.53413666446534 59.526164341749855 1187.0000000000000 4 12 16 1 976.64003035006408 55.942020982852355 1187.0000000000000 2 14 16 1 948.73411898703125 49.568980303161332 1250.0000000000000 0 8 8 1 961.58930318409159 53.571569578463013 1250.0000000000000 1 7 8 1 978.23190986956581 58.666701153558364 1500.0000000000000 0 8 8 1 968.26442183275969 55.596477425164359 1500.0000000000000 0 8 8 1 968.46324115792470 55.553043174605435 2000.0000000000000 0 2 2 1 972.53770092082652 58.497249716997558 562.50000000000000 4 0 4 1 974.71658878059714 57.640369762133474 687.50000000000000 3 1 4 1 951.48074602182839 62.945190512146176 812.50000000000000 3 1 4 1 967.63874571548831 56.029986915799071 937.50000000000000 2 2 4 1 966.62322879295618 54.242208079691927 1062.5000000000000 1 3 4 1 964.73381972853736 54.496093067089745 1156.0000000000000 1 3 4 1 973.40457147402060 56.419171838464457 1218.5000000000000 0 4 4 1 960.54143988597934 53.214113466962701 1375.0000000000000 0 4 4 1 966.26515310812454 54.660325734570272 1750.0000000000000 0 4 4 1 970.21618870809118 56.517799220021764 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1187.0000000000000 K next job: 4 MD duplicate(s) at 1187.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1218.5000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1187, 1187, 4 Adaptive temp step = 100 1187 1187, 1187, 4 Adaptive temp step = 100 1187 1250, 1250, 4 Adaptive temp step = 100 1250 1218, 1218, 4 Adaptive temp step = 100 1218 Start running job (temp, id) 1218 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2596.554025 Converged! Now running full trajectory..Completed! ============================== Start running job (temp, id) 1218 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -1111.180160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1218 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3178.641550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1218 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 4699.157630 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out Collected 46 folders Wrote phase_pred.csv Label counts: solid = 20 liquid = 26 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 7 | 1 | 8 875 | 3 | 1 | 4 1000 | 2 | 2 | 4 1125 | 1 | 3 | 4 1187 | 2 | 6 | 8 1218 | 0 | 4 | 4 1250 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 960.40 K Uncertainty = 53.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 960.56042900740908 53.392164465909140 500 1 0 1 625 4 0 4 750 7 1 8 875 3 1 4 1000 2 2 4 1125 1 3 4 1187 2 6 8 1218 0 4 4 1250 0 4 4 1500 0 4 4 2000 0 1 1 current fit 1 960.56042900740908 53.392164465909140 possibilities: current fit 1 960.27379672801317 53.285826753150332 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------ 1000/1 -5.753163 0.127652 990.651068 22.393515 5004.706670 0.00000053 up 4.270e-06 P1 (1) 1000/2 -5.746088 0.128632 998.261555 22.142565 4202.975248 -0.00000027 down 5.770e-06 P1 (1) 1000/3 -5.757523 0.127470 989.243371 22.423942 4182.242430 -0.00000181 down 9.810e-07 P1 (1) 1000/4 -5.751624 0.128325 995.876960 22.817100 4581.488282 0.00000032 up 2.210e-06 P1 (1) 1125/1 -5.726847 0.142758 1107.888700 22.823838 6786.362930 -0.00000203 down 1.670e-06 P1 (1) 1125/2 -5.725078 0.144341 1120.168635 22.795497 6474.402245 -0.00000074 down 4.860e-06 P1 (1) 1125/3 -5.718701 0.143818 1116.108515 22.752996 7980.697015 0.00000014 up 5.900e-06 P1 (1) 1125/4 -5.722195 0.143898 1116.731245 22.863614 7111.191859 -0.00000019 down 1.030e-05 P1 (1) 1187/1 -5.718516 0.154355 1197.882340 22.667232 7415.023218 -0.00000072 down 7.420e-06 P1 (1) 1187/2 -5.705142 0.153162 1188.626705 22.894023 6525.036286 0.00000047 up 8.150e-06 P1 (1) 1187/3 -5.720930 0.152107 1180.441550 22.885192 7797.732476 -0.00000111 down 2.930e-06 P1 (1) 1187/4 -5.707358 0.151356 1174.613005 22.926638 8982.823320 -0.00000062 down 7.620e-06 P1 (1) 1187/5 -5.712137 0.153996 1195.101635 22.950812 7371.850755 -0.00000221 down 1.200e-05 P1 (1) 1187/6 -5.711260 0.151540 1176.041755 22.587733 6283.195822 0.00000042 up 7.750e-07 P1 (1) 1187/7 -5.711275 0.151976 1179.426545 22.952208 7153.664110 -0.00000096 down 7.160e-06 P1 (1) 1187/8 -5.703125 0.153548 1191.619315 22.842878 7818.960281 0.00000057 up 1.090e-05 P1 (1) 1218/1 -5.701331 0.156048 1211.023130 22.712560 6963.963127 0.00000015 up 1.840e-05 P1 (1) 1218/2 -5.697889 0.156679 1215.917810 22.827602 6167.253900 0.00000031 up 1.430e-05 P1 (1) 1218/3 -5.706515 0.155340 1205.527045 22.897161 6563.243002 -0.00000254 down 1.280e-05 P1 (1) 1218/4 -5.708490 0.156811 1216.943055 22.772174 9830.107945 0.00000006 up 1.360e-05 P1 (1) 1250/1 -5.696991 0.160086 1242.365200 22.996945 6842.163815 -0.00000071 down 1.150e-05 P1 (1) 1250/2 -5.691367 0.161130 1250.464020 22.785561 8715.710741 0.00000015 up 1.290e-05 P1 (1) 1250/3 -5.696784 0.161117 1250.360580 23.265896 7715.432875 -0.00000106 down 1.270e-05 P1 (1) 1250/4 -5.693668 0.161832 1255.911085 23.265074 8510.613580 0.00000068 up 4.290e-06 P1 (1) 1500/1 -5.632461 0.192729 1495.689000 22.627529 8317.077225 -0.00000097 down 3.240e-05 P1 (1) 1500/2 -5.645662 0.193391 1500.830030 23.143784 7999.490035 -0.00000280 down 1.890e-05 P1 (1) 1500/3 -5.645369 0.192441 1493.456575 23.118760 8584.906887 -0.00000169 down 1.390e-05 P1 (1) 1500/4 -5.650638 0.193474 1501.468235 23.150431 6126.352392 -0.00000312 down 2.520e-05 P1 (1) 2000/1 -5.528879 0.258855 2008.870735 23.416248 7324.232810 0.00000096 up 6.470e-05 P1 (1) 500/1 -5.853390 0.064078 497.280729 20.072196 -2440.092962 0.00000014 up 2.200e-07 P1 (1) 625/1 -5.818726 0.079329 615.638514 21.132575 -645.934893 0.00000019 up 2.870e-07 P1 (1) 625/2 -5.820087 0.080742 626.605500 21.068500 763.272972 -0.00000022 down 5.780e-07 P1 (1) 625/3 -5.818183 0.080343 623.505992 21.739223 1547.366322 -0.00000097 down 1.490e-06 P1 (1) 625/4 -5.813758 0.080035 621.119167 21.823661 215.251361 -0.00000032 down 2.380e-06 P1 (1) 750/1 -5.796402 0.097738 758.506110 21.921543 2231.689437 -0.00000006 down 1.180e-06 P1 (1) 750/2 -5.795810 0.096882 751.858182 22.019575 2745.683088 -0.00000135 down 3.680e-06 P1 (1) 750/3 -5.799165 0.095955 744.665372 22.065115 2376.517810 -0.00000069 down 9.190e-07 P1 (1) 750/4 -5.792210 0.095181 738.663702 22.222326 3036.417402 -0.00000078 down 2.260e-06 P1 (1) 750/5 -5.796729 0.097120 753.709534 22.026376 2711.420324 -0.00000070 down 1.190e-06 P1 (1) 750/6 -5.793203 0.096711 750.534225 22.192519 279.763488 -0.00000117 down 7.800e-07 P1 (1) 750/7 -5.791320 0.097704 758.241207 22.174756 2106.411304 -0.00000054 down 2.250e-06 P1 (1) 750/8 -5.793913 0.096356 747.779677 22.446225 1673.553632 -0.00000115 down 2.880e-06 P1 (1) 875/1 -5.778302 0.114315 887.154910 22.071626 4012.637827 -0.00000146 down 2.750e-06 P1 (1) 875/2 -5.772156 0.112123 870.142618 22.130523 5072.390731 -0.00000026 down 1.300e-07 P1 (1) 875/3 -5.769511 0.113574 881.397852 22.198346 3741.886233 -0.00000006 down 2.970e-06 P1 (1) 875/4 -5.773202 0.113588 881.506689 22.016809 3097.022872 -0.00000010 down 3.440e-06 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/summary.out Collected 46 folders Wrote phase_pred.csv Label counts: solid = 20 liquid = 26 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 7 | 1 | 8 875 | 3 | 1 | 4 1000 | 2 | 2 | 4 1125 | 1 | 3 | 4 1187 | 2 | 6 | 8 1218 | 0 | 4 | 4 1250 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 960.57 K Uncertainty = 53.49 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/61458e61-9a96-4060-845d-e113d6a0cc7b/Sb8O12/Dir_lammps/cost_table.out Collected 105 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 46 Total log files (incl. subruns) = 105 Total wall time = 4:30:37 Total seconds = 16237 Total GPU hours = 4.51 ====================================