======================================================================================================= 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: 8.2420989999999996 -5.4215400000000002 8.5499860000000005 8.2420989999999996 13.044764000000001 0.0000000000000000 -8.2420989999999996 7.6232240000000004 8.5499860000000005 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.055 15.430 14.112 81.680 101.319 90.794 In UNIT-cell, number of atoms: 8 8 12 total: 28 Inverse Matrix is: 4.0442772324541763E-002 4.0442772324541763E-002 -4.0442772324541763E-002 -2.5553036707550502E-002 5.1106073415101004E-002 2.5553036707550502E-002 6.1769674948615502E-002 -6.5800940575138486E-003 5.5189580891101653E-002 In SUPER-cell, number of atoms: 48 48 72 total: 168 POSCAR_STRCT atoms = 168 Accepted radius = 14 with 168 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps ['Na', 'S', 'O'] elements: ['Na', 'S', 'O'] counts: [48, 48, 72] solid atom IDs: 1:168 liquid atom IDs: 169:336 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 = 19340.154200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 12894.138350 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 5939.645965 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = -264.629487 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 = 13848.208000 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 6851.264810 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 7489.706300 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = 3201.690850 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 = 12232.793500 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 8576.027860 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 2729.088095 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 15248.388200 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 9423.521780 New scale = 1.1 ============================== Iteration 3 Current scale = 1.1 Pressure = 5035.856860 New scale = 1.11 ============================== Iteration 4 Current scale = 1.11 Pressure = 4895.871240 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/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 = 8274.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8265.4980121972440 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 = 7558.952410 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 3122.414900 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/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 = 3017.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3022.0011975869547 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 = -1437.915482 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/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 = 2212.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.07956951500006 2217.5885237138391 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 = -3589.179930 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 = -1838.397720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -962.447178 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 = 260.282098 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 = -459.159790 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 = -98.126573 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 1 | 3 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 608.35 K Uncertainty = 61.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 608.55026034967341 61.404371797489894 500 4 0 4 625 1 3 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 scale = 1.04 Pressure = 2869.560503 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 = 2333.928470 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 = 3062.714970 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 585.2333679106573 STD_LMP = 38.8187442214613 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.02767091 PBE_energy_eV_per_atom = -5.02315924 N_solid_PBE = 8 SEM_lammps_solid_PBE = 7.78017095e-04 eV/atom SEM_PBE_solid = 1.31217081e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.00518341 PBE_energy_eV_per_atom = -4.99789270 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 5.54792311e-04 eV/atom SEM_PBE_liquid = 1.75198202e-03 eV/atom DH_LMP_raw_PBE = 0.02248750 eV/atom DH_LMP_PBE = -0.00375677 eV/atom DH_PBE = -0.00097773 eV/atom STD_DH_LMP_PBE = 9.55565335e-04 eV/atom STD_DH_PBE = 2.18888858e-03 eV/atom COV_DH_PBE_LMP = 5.35493754e-07 (eV/atom)^2 Cp_solid_PBE = 3.45546259e-04 eV/atom/K Cp_liquid_PBE = 3.26307143e-04 eV/atom/K Cp_avg_PBE = 3.35926701e-04 eV/atom/K DeltaT_PBE = 78.12 K DH_raw_PBE = 0.02526654 eV/atom MT_PBE = 152.31168141 K STD_PBE = 333.33296527 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 585.2333679106573 STD_LMP = 38.8187442214613 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.02767091 R2SCAN_energy_eV_per_atom = -7.33718094 N_solid_R2SCAN = 8 SEM_lammps_solid_R2SCAN = 7.78017095e-04 eV/atom SEM_R2SCAN_solid = 2.71913199e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.00518341 R2SCAN_energy_eV_per_atom = -7.30555641 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 5.54792311e-04 eV/atom SEM_R2SCAN_liquid = 4.32047590e-03 eV/atom DH_LMP_raw_R2SCAN = 0.02248750 eV/atom DH_LMP_R2SCAN = -0.00375677 eV/atom DH_R2SCAN = 0.00538025 eV/atom STD_DH_LMP_R2SCAN = 9.55565335e-04 eV/atom STD_DH_R2SCAN = 5.10491829e-03 eV/atom COV_DH_R2SCAN_LMP = -1.15906019e-07 (eV/atom)^2 Cp_solid_R2SCAN = 3.45546259e-04 eV/atom/K Cp_liquid_R2SCAN = 3.26307143e-04 eV/atom/K Cp_avg_R2SCAN = 3.35926701e-04 eV/atom/K DeltaT_R2SCAN = 78.12 K DH_raw_R2SCAN = 0.03162453 eV/atom MT_R2SCAN = -838.14062491 K STD_R2SCAN = 820.30684802 K === DFT corrections end === Completed! ============================== 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 1 | 3 | 4 750 | 1 | 3 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 611.82 K Uncertainty = 1923.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 611.82383884800004 1925.9085305212900 500 4 0 4 625 1 3 4 750 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: 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 7390.568410 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 4126.280877 Converged! Now running full trajectory... Completed! ============================== 875, 875, 1 Adaptive temp step = 100 875 Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 1 | 3 | 4 750 | 1 | 3 | 4 875 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 599.90 K Uncertainty = 150.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 600.55343938797910 149.70822930706495 500 4 0 4 625 1 3 4 750 1 3 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 duplica.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 scale = 1.05 Pressure = 3621.095874 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 = 1251.509750 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 = 2519.114750 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/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 1 | 3 | 4 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 605.93 K Uncertainty = 57.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 605.60120507552097 57.783544928954562 500 4 0 4 625 1 3 4 750 1 3 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 605.60120507552097 57.783544928954562 possibilities: current fit 1 605.72381626266565 57.981321806029051 possibilities: 500.00000000000000 8 0 8 1 625.56263230259060 40.870722494080248 625.00000000000000 2 6 8 1 585.74807836919365 53.403963447285285 625.00000000000000 5 3 8 1 660.99404140485774 44.488844444775069 750.00000000000000 2 6 8 1 607.77268972023489 61.752670324864049 750.00000000000000 1 7 8 1 597.67508544662451 46.212319680260634 875.00000000000000 0 8 8 1 604.21622555381350 47.790401119487512 875.00000000000000 1 7 8 1 604.16171050673552 82.446969520380037 1000.0000000000000 0 2 2 1 605.84734841970158 54.550207919090354 1000.0000000000000 0 2 2 1 606.03965609167585 54.108232931581647 1500.0000000000000 0 2 2 1 606.45498396478149 55.348545649597959 1500.0000000000000 0 2 2 2 1 606.53866966732744 55.062121221044670 2000.0000000000000 0 2 2 1 606.50492285204848 55.722213160950467 562.50000000000000 2 2 4 1 587.93580780028685 53.162478216351190 687.50000000000000 1 3 4 1 602.42943158541573 54.839642818947063 812.50000000000000 0 4 4 1 601.94629204563182 46.818087827049332 937.50000000000000 0 4 4 1 605.25936998380962 48.866267795525047 1250.0000000000000 0 4 4 1 607.33923848978941 50.746081624404880 1750.0000000000000 0 4 4 1 607.24801298415730 51.718719437767319 === 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: 8 MD duplicate(s) at 500.00000000000000 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 = 100 875 500, 500, 8 Adaptive temp step = 100 500 Start running job (temp, id) 500 1400 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1Pressure = -1325.632188 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1500 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1350.345420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1600 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1698.351348 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1700 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1626.881602 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 7 | 1 | 8 625 | 1 | 3 | 4 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 597.85 K Uncertainty = 51.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 597.68889924448149 51.472273774955525 500 7 1 8 625 1 3 4 750 1 3 4 875 0 4 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 duplica) 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: 1 MD duplicate(s) at 300.00000000000000 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 = 100 875 300, 300, 1 Adaptive temp step = 100 300 Start running job (temp, id) 300 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -6461.302020 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -3730.675702 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 1 | 0 | 1 500 | 7 | 1 | 8 625 | 1 | 3 | 4 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 597.91 K Uncertainty = 50.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 598.45386108279956 50.287516981172125 300 1 0 1 500 7 1 8 625 1 3 4 750 1 3 4 875 0 4 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 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 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 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 Start running job (temp, id) 300 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -4762.897446 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -4445.517310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -4194.807400 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 500 500, 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 = 100 875 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 7 | 1 | 8 625 | 1 | 3 | 4 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 599.01 K Uncertainty = 48.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 599.26753675659188 48.526600491838337 300 4 0 4 500 7 1 8 625 1 3 4 750 1 3 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 599.26753675659188 48.526600491838337 possibilities: current fit 1 599.14262270113886 48.848591392882213 possibilities: 300.00000000000000 8 0 8 1 599.63034552006707 47.521991622881458 500.00000000000000 14 2 16 1 607.23759929554501 42.951116219037438 500.00000000000000 10 6 16 1 544.01709489504128 49.399873527087180 625.00000000000000 2 6 8 1 585.43170870595861 40.461228232524959 625.00000000000000 4 4 8 1 628.13604755240817 49.639971792253903 750.00000000000000 2 6 8 1 603.75364232647701 47.081821091679707 750.00000000000000 1 7 8 1 585.18865595572902 38.878135592043790 875.00000000000000 0 8 8 1 591.38291658330877 41.283006129250175 875.00000000000000 1 7 8 1 610.67008332336286 54.413855223109977 1000.0000000000000 0 2 2 1 597.57616450517696 46.545375196042102 1000.0000000000000 0 2 2 1 597.33899211346227 46.855529909893527 1500.0000000000000 0 2 2 1 598.20637779613605 47.242243799320768 1500.0000000000000 0 2 2 1 598.65937059037435 47.637486544966450 2000.0000000000000 0 2 2 1 598.67210177910079 48.160165040821944 400.00000000000000 3 1 4 1 584.04269143541535 61.961765217377113 562.50000000000000 2 2 4 1 589.56019476106405 43.149872675971167 687.50000000000000 1 3 4 1 596.61009443488490 43.310287552700835 812.50000000000000 0 4 4 1 589.04551184112563 40.365364171616541 937.50000000000000 0 4 4 1 592.87099414723548 42.465883746668069 1250.0000000000000 0 4 4 1 596.20383472596768 44.684770983803013 1750.0000000000000 0 4 4 1 597.42378357976054 45.827120474859008 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next t 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: 8 MD duplicate(s) at 750.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 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 = 100 875 750, 750, 8 Adaptive temp step = 100 750 Start running job (temp, id) 750 1400 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.0Pressure = 2109.765960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1500 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 3447.524430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1600 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2186.239315 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1700 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 3628.350277 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.out Collected 31 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 18 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 7 | 1 | 8 625 | 1 | 3 | 4 750 | 1 | 7 | 8 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 585.54 K Uncertainty = 38.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 585.19189992791439 38.985696771576215 300 4 0 4 500 7 1 8 625 1 3 4 750 1 7 8 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 585.19189992791439 38.985696771576215 possibilities: current fit 1 585.30257364456224 38.774737904106104 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 -4.898737 0.127049 985.824060 21.525498 3350.988752 0.00000197 up 2.950e-05 P1 (1) 1500/1 -4.797092 0.192180 1491.206575 22.946678 5096.305768 0.00000043 up 2.680e-05 P1 (1) 2000/1 -4.709541 0.255794 1984.817955 24.664669 6091.034344 0.00000009 up 1.110e-04 P1 (1) 300/1 -5.066979 0.039193 304.114295 17.544240 -556.120613 -0.00000047 down 1.120e-06 P1 (1) 300/2 -5.068672 0.038725 300.486419 17.455510 -394.766876 -0.00000090 down 2.050e-07 P1 (1) 300/3 -5.064353 0.038017 294.988854 17.638859 1182.748836 -0.00000003 down 4.220e-07 P1 (1) 300/4 -5.065047 0.038368 297.710234 17.454912 1058.662820 -0.00000024 down 5.900e-07 P1 (1) 500/1 -5.031804 0.064097 497.354932 18.558186 -860.434080 0.00000025 up 7.400e-07 P1 (1) 500/2 -5.034553 0.064328 499.151232 18.330952 -442.699097 -0.00000041 down 8.080e-07 P1 (1) 500/3 -5.032912 0.064150 497.766988 18.248067 -12.639874 -0.00000036 down 3.190e-07 P1 (1) 500/4 -5.033479 0.064384 499.580598 18.213530 -125.229604 -0.00000002 down 2.280e-07 P1 (1) 500/5 -5.035131 0.064936 503.864487 18.216016 95.286656 -0.00000043 down 3.890e-06 P1 (1) 500/6 -5.030105 0.064539 500.789408 18.570686 400.298622 0.00000034 up 3.160e-07 P1 (1) 500/7 -5.032296 0.064430 499.939132 18.542197 228.610025 -0.00000032 down 1.550e-06 P1 (1) 500/8 -5.034145 0.064877 503.408888 18.295961 -268.452256 -0.00000004 down 6.740e-07 P1 (1) 625/1 -4.993966 0.078925 612.414335 19.515449 1813.204593 0.00000108 up 1.390e-05 P1 (1) 625/2 -4.995021 0.080766 626.700188 19.762189 -278.688516 0.00000064 up 2.620e-06 P1 (1) 625/3 -4.995530 0.080595 625.367581 19.374029 1218.834854 0.00000086 up 9.930e-06 P1 (1) 625/4 -4.996342 0.080123 621.712363 19.564754 1208.723163 0.00000013 up 7.480e-06 P1 (1) 750/1 -4.964277 0.095319 739.623748 20.176617 1600.243481 0.00000206 up 4.940e-06 P1 (1) 750/2 -4.960980 0.096841 751.427859 20.179985 2524.523084 0.00000162 up 6.540e-06 P1 (1) 750/3 -4.961771 0.095889 744.041433 20.173077 1217.093054 0.00000165 up 1.710e-06 P1 (1) 750/4 -4.964164 0.097204 754.250756 20.140665 1290.222507 0.00000202 up 1.230e-05 P1 (1) 750/5 -4.962618 0.096726 750.540003 20.203103 569.011572 0.00000147 up 6.510e-06 P1 (1) 750/6 -4.968709 0.096293 747.182069 20.088974 1284.539954 0.00000093 up 1.080e-05 P1 (1) 750/7 -4.957786 0.095853 743.761141 20.303071 1810.389712 0.00000243 up 1.090e-05 P1 (1) 750/8 -4.955689 0.096715 750.457011 20.327312 2769.666183 0.00000193 up 1.050e-05 P1 (1) 875/1 -4.928609 0.112485 872.818755 21.016838 2191.356180 0.00000181 up 9.790e-06 P1 (1) 875/2 -4.935195 0.114278 886.729803 20.804064 2761.308385 0.00000165 up 1.420e-05 P1 (1) 875/3 -4.927991 0.113233 878.621970 21.021512 1651.879706 0.00000155 up 1.160e-05 P1 (1) 875/4 -4.931580 0.111733 866.982236 20.850774 1843.016087 0.00000141 up 2.910e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/summary.out Collected 31 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 18 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 7 | 1 | 8 625 | 1 | 3 | 4 750 | 1 | 7 | 8 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 585.23 K Uncertainty = 38.82 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/08cb2b5b-5fc8-4680-a002-98bf125d001c/Na8S8O12/Dir_lammps/cost_table.out Collected 76 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 31 Total log files (incl. subruns) = 76 Total wall time = 4:48:04 Total seconds = 17284 Total GPU hours = 4.80 ====================================