======================================================================================================= 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: -10.715771340000000 0.0000000000000000 -8.8757098100000000 0.0000000000000000 14.356365320000000 0.0000000000000000 10.715771340000000 0.0000000000000000 -8.8757098100000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.914 14.356 13.914 90.000 100.731 90.000 In UNIT-cell, number of atoms: 4 4 16 total: 24 Inverse Matrix is: -4.6660196838429369E-002 0.0000000000000000 4.6660196838429369E-002 0.0000000000000000 6.9655513614360995E-002 0.0000000000000000 -5.6333522693212068E-002 0.0000000000000000 -5.6333522693212068E-002 In SUPER-cell, number of atoms: 32 32 128 total: 192 POSCAR_STRCT atoms = 192 Accepted radius = 14 with 192 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps ['Sn', 'S', 'O'] elements: ['Sn', 'S', 'O'] counts: [32, 32, 128] solid atom IDs: 1:192 liquid atom IDs: 193:384 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 = 26468.072100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 17659.339700 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 9936.970550 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 3284.708850 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 = 15073.290400 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 10553.324780 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 6354.004830 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = 1334.548246 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 19465.313400 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 14120.677600 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 11928.276500 New scale = 1.09 ============================== Iteration 4 Current scale = 1.09 Pressure = 8562.756040 New scale = 1.1 ============================== Iteration 5 Current scale = 1.1 Pressure = 4080.782500 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 11696.709120 New scale = 1.11 ============================== Iteration 2 Current scale = 1.11 Pressure = 12981.251670 New scale = 1.12 ============================== Iteration 3 Current scale = 1.12 Pressure = 6951.963460 New scale = 1.1300000000000001 ============================== Iteration 4 Current scale = 1.1300000000000001 Pressure = 3778.077930 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/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 = 8265.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8273.3136922389403 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 = 9999.892870 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 3727.571720 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 506.77 K Uncertainty = 3021.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3020.0562104258934 500 1 0 1 750 0 1 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 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 172.793120 Converged! Now running full trajectory... Completed! ============================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 735.1572637052024 STD_LMP = 47.16376020594589 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 735.1572637052024 STD_LMP = 47.16376020594589 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/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 0 | 1 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.08 K Uncertainty = 2217.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.07956951500006 2224.1469090754717 500 1 0 1 625 0 1 1 750 0 1 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 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3898.848730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 6659.804950 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -2306.356540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -69.598140 Converged! Now running full trajectory... Completed! ============================== 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -361.368680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -1308.740680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 701.178230 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/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 | 4 | 0 | 4 625 | 3 | 1 | 4 750 | 0 | 1 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 629.00 K Uncertainty = 1154.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 629.00289243199995 1157.6977879346173 500 4 0 4 625 3 1 4 750 0 1 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 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 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 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scaPressure = 4416.073880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2081.806284 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 5238.351788 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 358.733640 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/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 3 | 1 | 4 750 | 3 | 1 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 788.86 K Uncertainty = 2155.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 788.86467139500007 2162.6925322732372 500 4 0 4 625 3 1 4 750 3 1 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 875, 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 = 2752.259530 Converged! Now running full trajectory... Completed! ============================== 875, 875, 1 Adaptive temp step = 100 875 Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammp/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 3 | 1 | 4 750 | 3 | 1 | 4 875 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 766.83 K Uncertainty = 1682.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 766.83258111999999 1683.5853255763216 500 4 0 4 625 3 1 4 750 3 1 4 875 0 1 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 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 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 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 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 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scaPressure = 362.463491 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 = 1078.222435 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 = 2355.819200 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 3 | 1 | 4 750 | 3 | 1 | 4 875 | 1 | 3 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 774.37 K Uncertainty = 1239.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 774.36774656000000 1247.4838567642962 500 4 0 4 625 3 1 4 750 3 1 4 875 1 3 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 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 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 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 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 4268.660120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -552.133300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3406.712260 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 3 | 1 | 4 750 | 3 | 1 | 4 875 | 1 | 3 | 4 1000 | 1 | 3 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 794.81 K Uncertainty = 1112.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 794.80849340999998 1113.9780846744673 500 4 0 4 625 3 1 4 750 3 1 4 875 1 3 4 1000 1 3 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 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: 1 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 1250.0000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 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 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 = 9954.373860 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 5401.054350 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 468.876810 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 1 Adaptive temp step = 1Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 3 | 1 | 4 750 | 3 | 1 | 4 875 | 1 | 3 | 4 1000 | 1 | 3 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 885.39 K Uncertainty = 263.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 885.66384058131564 264.11528503170922 500 4 0 4 625 3 1 4 750 3 1 4 875 1 3 4 1000 1 3 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 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: 1 MD duplicate(s) at 1125.0000000000000 K next job: 1 MD duplicate(s) at 1125.0000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 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 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 = 9895.893980 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 1875.164391 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 1 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 3 | 1 | 4 750 | 3 | 1 | 4 875 | 1 | 3 | 4 1000 | 1 | 3 | 4 1125 | 0 | 1 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 819.36 K Uncertainty = 115.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 819.31755465190281 116.40596299707062 500 4 0 4 625 3 1 4 750 3 1 4 875 1 3 4 1000 1 3 4 1125 0 1 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 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K nexjob: 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 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 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 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = -568.387320 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3751.615570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3289.040640 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 3 | 1 | 4 750 | 3 | 1 | 4 875 | 1 | 3 | 4 1000 | 1 | 3 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 787.22 K Uncertainty = 71.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 787.35333927664715 71.317112715668102 500 4 0 4 625 3 1 4 750 3 1 4 875 1 3 4 1000 1 3 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 787.35333927664715 71.317112715668102 possibilities: current fit 1 787.27737534227867 71.408356383497278 possibilities: 500.00000000000000 8 0 8 1 793.86301437393251 64.703660612615707 625.00000000000000 6 2 8 1 780.17629985092026 68.886533990045038 625.00000000000000 7 1 8 1 807.75006559997337 60.737902466474438 750.00000000000000 6 2 8 1 807.48500851173162 64.975814000947821 750.00000000000000 4 4 8 1 749.87041142625526 63.287478416358070 875.00000000000000 2 6 8 1 776.19712077937527 62.620342830395806 875.00000000000000 4 4 8 1 835.60732492135901 80.621374025894127 1000.0000000000000 2 6 8 1 789.32705669399331 68.430910581968106 1000.0000000000000 1 7 8 1 768.01228106573149 58.261923813420040 1125.0000000000000 0 8 8 1 775.06289256613957 60.259138423275971 1125.0000000000000 1 7 8 1 795.60018877924051 74.393671295119219 1250.0000000000000 0 2 2 1 784.63131928711641 67.695694861191029 1250.0000000000000 0 2 2 1 784.57824372990592 68.003499166351276 1500.0000000000000 0 2 2 1 785.43395305284525 68.431381828259106 1500.0000000000000 0 2 2 1 785.39996729364975 68.629081262253550 2000.0000000000000 0 2 2 1 786.08375374576372 69.187075768723659 562.50000000000000 3 1 4 1 769.85270744492050 77.139048539923095 687.50000000000000 3 1 4 1 792.92442165243654 64.685093335459811 812.50000000000000 2 2 4 1 792.24814031270819 65.390863011904145 937.50000000000000 1 3 4 1 784.09260746262908 65.251208870384403 1062.5000000000000 0 4 4 1 772.72135708933070 59.645745987990594 1187.5000000000000 0 4 4 1 777.10328396152465 60.894006781060845 1375.0000000000000 0 4 4 1 780.99636575312923 62.811435976111966 1750.0000000000000 0 4 4 1 783.59203130687024 64.727055726011315 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 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: 2 MD duplicate(s) at 1250.0000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 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 1250, 1250, 2 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 4244.085935 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 16 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 3 | 1 | 4 750 | 3 | 1 | 4 875 | 1 | 3 4 1000 | 1 | 3 | 4 1125 | 0 | 4 | 4 1250 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 784.37 K Uncertainty = 67.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 784.73874363288644 67.704488729591489 500 4 0 4 625 3 1 4 750 3 1 4 875 1 3 4 1000 1 3 4 1125 0 4 4 1250 0 2 2 1500 0 1 1 2000 0 1 1 current fit 1 784.73874363288644 67.704488729591489 possibilities: current fit 1 784.51752358786507 67.771521890368447 possibilities: 500.00000000000000 8 0 8 1 790.73177713817358 62.330441471974709 625.00000000000000 6 2 8 1 775.60649891881746 64.533005025693328 625.00000000000000 7 1 8 1 804.58471814743359 57.910343508560366 750.00000000000000 6 2 8 1 804.24617552444568 60.853592442845510 750.00000000000000 4 4 8 1 748.05064391260669 60.468779636987321 875.00000000000000 2 6 8 1 775.18343821913516 60.413861444833699 875.00000000000000 4 4 8 1 829.67294107788223 72.752917322370223 1000.0000000000000 2 6 8 1 787.42096442090508 66.045617897939763 1000.0000000000000 1 7 8 1 767.68949772159760 57.604963709159264 1125.0000000000000 0 8 8 1 774.09433411729424 59.088293433037926 1125.0000000000000 1 7 8 1 792.51210980665712 71.263607877996549 1250.0000000000000 0 4 4 1 780.07633103125556 63.170999258462871 1250.0000000000000 0 4 4 1 780.30065735255778 62.759090414595683 1500.0000000000000 0 2 2 1 782.66191601926710 66.113134863924174 1500.0000000000000 0 2 2 1 782.68613049106477 65.895036546686924 2000.0000000000000 0 2 2 1 783.74911335423212 65.935962945158380 562.50000000000000 3 1 4 1 764.66503852885467 72.058086245023873 687.50000000000000 3 1 4 1 788.93142227585747 61.147786059102955 812.50000000000000 2 2 4 1 789.78391994132312 62.055365005484006 937.50000000000000 1 3 4 1 782.50178317155132 63.114621176943665 1062.5000000000000 0 4 4 1 771.42224238682422 58.346728167820082 1187.5000000000000 0 4 4 1 776.19930996684195 59.781671334752367 1375.0000000000000 0 4 4 1 779.34442286312776 61.548172899184394 1750.0000000000000 0 4 4 1 781.62895280558882 63.028857402605745 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 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: 8 MD duplicate(s) at 1000.0000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 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 1000, 1000, 8 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1400 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2471.162916 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1500 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3419.278090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1600 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 4356.704350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1700 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3135.159780 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out Collected 32 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 20 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 3 | 1 | 4 750 | 3 | 1 | 4 875 | 1 | 3 | 4 1000 | 1 | 7 | 8 1125 | 0 | 4 | 4 1250 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 767.61 K Uncertainty = 57.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 767.52540318622971 57.341973917082015 500 4 0 4 625 3 1 4 750 3 1 4 875 1 3 4 1000 1 7 8 1125 0 4 4 1250 0 2 2 1500 0 1 1 2000 0 1 1 current fit 1 767.52540318622971 57.341973917082015 possibilities: current fit 1 767.54486440814571 57.676302771201819 possibilities: 500.00000000000000 8 0 8 1 773.72444008192440 53.252252900548037 625.00000000000000 6 2 8 1 757.08254043107286 53.032458224783682 625.00000000000000 7 1 8 1 787.59238243463631 48.621496852684807 750.00000000000000 6 2 8 1 787.27597824164866 49.691561090291223 750.00000000000000 4 4 8 1 737.31806912255990 52.475882104849802 875.00000000000000 2 6 8 1 764.47455326323461 53.743845721157655 875.00000000000000 3 5 8 1 784.57730971367732 56.047955941208670 1000.0000000000000 2 14 16 1 764.52118976068857 54.526312643454972 1000.0000000000000 2 14 16 1 764.35436229604318 54.572681066108586 1125.0000000000000 0 8 8 1 763.34600015075330 53.968138794533921 1125.0000000000000 0 8 8 1 763.51738484047416 54.029523448935201 1250.0000000000000 0 4 4 1 766.53918904242096 55.739186530183389 1250.0000000000000 0 4 4 1 766.76941193076198 55.750039606584330 1500.0000000000000 0 2 2 1 767.64656129244463 57.137004564240399 1500.0000000000000 0 2 2 1 767.48211840377894 56.885948030465215 2000.0000000000000 0 2 2 1 767.47801486135984 57.094952151393514 562.50000000000000 3 1 4 1 742.31523096918863 57.718545885953390 687.50000000000000 3 1 4 1 771.94376818270769 49.940794080482910 812.50000000000000 2 2 4 1 776.22085331600294 52.668315452702046 937.50000000000000 1 3 4 1 770.00019318484874 56.312237669257811 1062.5000000000000 0 4 4 1 761.48057798098421 53.365126957385350 1187.5000000000000 0 4 4 1 764.87721278184551 54.327727702153645 1375.0000000000000 0 4 4 1 766.61655481649143 54.993797176995010 1750.0000000000000 0 4 4 1 767.62470371094480 55.812041641950678 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 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: 8 MD duplicate(s) at 625.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 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 625, 625, 8 Adaptive temp step = 100 625 Start running job (temp, id) 625 1400 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 1449.322550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1500 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 1275.770744 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1600 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 688.274760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1700 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 693.668360 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out Collected 36 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 21 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 6 | 2 | 8 750 | 3 | 1 | 4 875 | 1 | 3 | 4 1000 | 1 | 7 | 8 1125 | 0 | 4 | 4 1250 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 757.11 K Uncertainty = 53.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 756.91930544864101 53.188529727645346 500 4 0 4 625 6 2 8 750 3 1 4 875 1 3 4 1000 1 7 8 1125 0 4 4 1250 0 2 2 1500 0 1 1 2000 0 1 1 current fit 1 756.91930544864101 53.188529727645346 possibilities: current fit 1 757.11977252719657 53.132337902275523 possibilities: 500.00000000000000 8 0 8 1 761.71634728726895 50.068847112783473 625.00000000000000 12 4 16 1 748.72073278034657 47.457509862097965 625.00000000000000 14 2 16 1 784.78924898565981 44.558112206136393 750.00000000000000 6 2 8 1 776.30839859360754 49.006963044669519 750.00000000000000 4 4 8 1 734.86066738754243 47.681607535948388 875.00000000000000 2 6 8 1 754.20001325034229 49.533462328625312 875.00000000000000 3 5 8 1 773.36694292981235 53.096223251218362 1000.0000000000000 2 14 16 1 753.23832830776587 48.874740982136053 1000.0000000000000 2 14 16 1 753.19719294992854 48.964601742822936 1125.0000000000000 0 8 8 1 750.89793611136747 49.126456238498754 1125.0000000000000 0 8 8 1 751.30847312851222 48.860204639996226 1250.0000000000000 0 4 4 1 754.87999325845135 50.840464619229998 1250.0000000000000 0 4 4 1 755.03372064231098 51.054603977160589 1500.0000000000000 0 2 2 1 756.50118295351342 52.268558367420461 1500.0000000000000 0 2 2 1 756.45804016478496 52.483234540997181 2000.0000000000000 0 2 2 1 756.76809122277837 52.436101194654775 562.50000000000000 3 1 4 1 742.01169439231649 53.732198990045710 687.50000000000000 3 1 4 1 763.83554303868084 48.257819149164476 812.50000000000000 2 2 4 1 766.03721243441146 50.180604470718620 937.50000000000000 1 3 4 1 759.31365155761068 51.506295142473824 1062.5000000000000 0 4 4 1 749.45977823945691 48.432674260783187 1187.5000000000000 0 4 4 1 752.57890181114885 49.522755617379545 1375.0000000000000 0 4 4 1 754.55566888566796 50.403664341355629 1750.0000000000000 0 4 4 1 755.61953214341645 51.254038490794841 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 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: 8 MD duplicate(s) at 750.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 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 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 = 634.514950 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 = 1952.268739 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 = 642.944031 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 = 208.007990 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out Collected 40 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 24 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 6 | 2 | 8 750 | 4 | 4 | 8 875 | 1 | 3 | 4 1000 | 1 | 7 | 8 1125 | 0 | 4 | 4 1250 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 735.09 K Uncertainty = 47.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 735.03086374592203 47.294082845320638 500 4 0 4 625 6 2 8 750 4 4 8 875 1 3 4 1000 1 7 8 1125 0 4 4 1250 0 2 2 1500 0 1 1 2000 0 1 1 current fit 1 735.03086374592203 47.294082845320638 possibilities: current fit 1 735.04913033537912 47.391634531488073 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 -5.821297 0.127423 988.358887 19.063176 3650.273615 -0.00000024 down 4.760e-06 P1 (1) 1000/2 -5.810578 0.127972 992.622010 19.268392 3816.594482 -0.00000048 down 1.170e-05 P1 (1) 1000/3 -5.814677 0.129556 1004.908945 19.000456 3594.197886 -0.00000073 down 4.120e-06 P1 (1) 1000/4 -5.811273 0.128502 996.734171 19.197935 3765.100620 -0.00000086 down 2.530e-07 P1 (1) 1000/5 -5.805477 0.129351 1003.314711 19.176896 5653.571105 -0.00000032 down 1.650e-05 P1 (1) 1000/6 -5.807581 0.127869 991.816745 18.968318 4980.751363 -0.00000042 down 8.350e-06 P1 (1) 1000/7 -5.820357 0.128614 997.596482 19.070102 4102.813627 -0.00000026 down 8.810e-06 P1 (1) 1000/8 -5.811975 0.129075 1001.175907 19.090039 4692.413819 0.00000036 up 1.530e-05 P1 (1) 1125/1 -5.789226 0.145724 1130.311070 19.377941 4950.301822 0.00000029 up 4.010e-06 P1 (1) 1125/2 -5.768958 0.144659 1122.050750 19.677317 4699.211761 0.00000072 up 1.000e-05 P1 (1) 1125/3 -5.785583 0.146488 1136.237420 19.694022 4932.552918 -0.00000111 down 1.070e-05 P1 (1) 1125/4 -5.782186 0.143304 1111.540610 19.586818 8240.761545 0.00000089 up 1.420e-05 P1 (1) 1250/1 -5.751247 0.162658 1261.664065 20.176189 7539.836105 -0.00000319 down 4.530e-05 P1 (1) 1250/2 -5.721768 0.161916 1255.904335 20.545187 6379.117562 -0.00000281 down 1.850e-05 P1 (1) 1500/1 -5.699475 0.195743 1518.290080 21.048614 6903.316728 -0.00000132 down 7.220e-05 P1 (1) 2000/1 -5.564728 0.256586 1990.221045 23.023160 9638.945576 -0.00000341 down 8.420e-05 P1 (1) 500/1 -5.935778 0.064164 497.687678 17.422606 -1472.744271 -0.00000008 down 7.240e-08 P1 (1) 500/2 -5.935919 0.064483 500.161983 17.644022 -634.722777 0.00000032 up 1.330e-08 P1 (1) 500/3 -5.938570 0.064494 500.248884 17.634978 -1618.875289 0.00000030 up 6.120e-07 P1 (1) 500/4 -5.936344 0.064190 497.888183 17.378909 -72.570850 0.00000041 up 1.680e-08 P1 (1) 625/1 -5.920258 0.080244 622.417609 17.503850 135.038516 -0.00000043 down 7.550e-06 P1 (1) 625/2 -5.915782 0.080590 625.097012 17.525564 -884.347321 0.00000135 up 4.090e-07 P1 (1) 625/3 -5.915685 0.080691 625.884003 17.841643 31.723698 0.00000092 up 2.810e-07 P1 (1) 625/4 -5.916380 0.080108 621.359890 17.722016 -782.253578 0.00000077 up 7.480e-07 P1 (1) 625/5 -5.916406 0.080657 625.619633 17.663353 1239.820608 0.00000098 up 7.540e-07 P1 (1) 625/6 -5.916192 0.080024 620.710132 17.583148 1616.313230 0.00000099 up 2.740e-06 P1 (1) 625/7 -5.917335 0.080973 628.071482 17.629860 -425.009303 0.00000052 up 3.320e-06 P1 (1) 625/8 -5.916197 0.080635 625.448297 17.830580 -546.437668 0.00000061 up 1.030e-07 P1 (1) 750/1 -5.891121 0.097108 753.218843 17.864907 2754.118925 0.00000055 up 3.140e-06 P1 (1) 750/2 -5.884155 0.096798 750.816299 18.029755 556.293293 0.00000070 up 4.620e-07 P1 (1) 750/3 -5.883195 0.097434 755.747005 18.117485 921.831694 -0.00000007 down 2.400e-06 P1 (1) 750/4 -5.882670 0.097011 752.466720 18.348441 683.162796 -0.00000011 down 1.020e-06 P1 (1) 750/5 -5.885465 0.096197 746.154045 18.126800 614.971330 0.00000031 up 3.030e-06 P1 (1) 750/6 -5.887974 0.097668 757.563159 18.267824 1462.007165 -0.00000085 down 2.780e-06 P1 (1) 750/7 -5.886664 0.096169 745.936669 18.197808 -155.968174 0.00000016 up 3.180e-06 P1 (1) 750/8 -5.883534 0.096189 746.091561 18.286589 568.097302 -0.00000021 down 5.370e-06 P1 (1) 875/1 -5.845856 0.112409 871.904669 18.412119 1971.883594 0.00000155 up 4.940e-06 P1 (1) 875/2 -5.858116 0.113159 877.725215 18.430739 3096.231242 -0.00000017 down 3.530e-06 P1 (1) 875/3 -5.862152 0.113590 881.067115 18.451784 921.938744 -0.00000016 down 3.640e-06 P1 (1) 875/4 -5.861355 0.112401 871.841564 18.324826 3124.193798 0.00000049 up 6.960e-07 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/summary.out Collected 40 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 24 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 6 | 2 | 8 750 | 4 | 4 | 8 875 | 1 | 3 | 4 1000 | 1 | 7 | 8 1125 | 0 | 4 | 4 1250 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 735.16 K Uncertainty = 47.16 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/db771aa6-509e-42d4-9932-d561a2244716/Sn4S4O16/Dir_lammps/cost_table.out Collected 99 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 40 Total log files (incl. subruns) = 99 Total wall time = 4:39:32 Total seconds = 16772 Total GPU hours = 4.66 ====================================