======================================================================================================= 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: -6.7584629999999999 -0.11857899999999955 11.702135999999999 6.7584629999999999 9.6869920000000000 5.8510679999999997 -6.7584629999999999 9.8055710000000005 -5.8510679999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.514 13.181 13.269 85.056 97.678 83.021 In UNIT-cell, number of atoms: 4 4 8 total: 16 Inverse Matrix is: -4.9320878627778730E-002 4.9320878627778730E-002 -4.9320878627778730E-002 0.0000000000000000 5.1301616929492533E-002 5.1301616929492533E-002 5.6969656365869162E-002 2.9004672973140598E-002 -2.7964983392728567E-002 In SUPER-cell, number of atoms: 36 36 72 total: 144 POSCAR_STRCT atoms = 144 Accepted radius = 14 with 144 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps ['Na', 'S', 'O'] elements: ['Na', 'S', 'O'] counts: [36, 36, 72] solid atom IDs: 1:144 liquid atom IDs: 145:288 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 = 20722.851700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 14122.340120 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 7884.140610 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 4901.814460 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 = 14665.763800 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 8803.357620 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 2159.256340 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 = 8582.956400 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 9703.315420 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 8424.833590 New scale = 1.08 ============================== Iteration 4 Current scale = 1.08 Pressure = 6937.531130 New scale = 1.09 ============================== Iteration 5 Current scale = 1.09 Pressure = 2238.286950 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 10112.030610 New scale = 1.1 ============================== Iteration 2 Current scale = 1.1 Pressure = 8461.352710 New scale = 1.11 ============================== Iteration 3 Current scale = 1.11 Pressure = 2383.132170 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/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 = 8265.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8265.2039601873748 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 = 5552.628230 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 7025.480210 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 489.859650 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/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 = 3025.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3015.7292769594801 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -19.070780 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/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 = 2218.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.07956951500006 2215.9505739280303 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 = 5294.996780 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 880.273020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 690.886830 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 = -54.044200 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -197.846710 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 = -660.270406 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 = -1468.497650 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 20 MT_LMP = 637.8149200540764 STD_LMP = 44.857307117001874 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.13640278 PBE_energy_eV_per_atom = -5.12790920 N_solid_PBE = 3 SEM_lammps_solid_PBE = 8.52988569e-04 eV/atom SEM_PBE_solid = 1.47083741e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.11555212 PBE_energy_eV_per_atom = -5.10810453 N_liquid_PBE = 17 SEM_lammps_liquid_PBE = 1.32868559e-03 eV/atom SEM_PBE_liquid = 1.43380533e-03 eV/atom DH_LMP_raw_PBE = 0.02085065 eV/atom DH_LMP_PBE = 0.00320474 eV/atom DH_PBE = 0.00215875 eV/atom STD_DH_LMP_PBE = 1.57892207e-03 eV/atom STD_DH_PBE = 2.05405950e-03 eV/atom COV_DH_PBE_LMP = 3.05340475e-06 (eV/atom)^2 Cp_solid_PBE = 1.88168056e-04 eV/atom/K Cp_liquid_PBE = 2.11806098e-04 eV/atom/K Cp_avg_PBE = 1.99987077e-04 eV/atom/K DeltaT_PBE = 88.24 K DH_raw_PBE = 0.01980467 eV/atom MT_PBE = 429.63953068 K STD_PBE = 223.38431188 K === R2SCAN correction === N rows with R2SCAN energy = 20 MT_LMP = 637.8149200540764 STD_LMP = 44.857307117001874 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.13640278 R2SCAN_energy_eV_per_atom = -7.23926116 N_solid_R2SCAN = 3 SEM_lammps_solid_R2SCAN = 8.52988569e-04 eV/atom SEM_R2SCAN_solid = 7.65560502e-04 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.11555212 R2SCAN_energy_eV_per_atom = -7.21729795 N_liquid_R2SCAN = 17 SEM_lammps_liquid_R2SCAN = 1.32868559e-03 eV/atom SEM_R2SCAN_liquid = 2.20065305e-03 eV/atom DH_LMP_raw_R2SCAN = 0.02085065 eV/atom DH_LMP_R2SCAN = 0.00320474 eV/atom DH_R2SCAN = 0.00431729 eV/atom STD_DH_LMP_R2SCAN = 1.57892207e-03 eV/atom STD_DH_R2SCAN = 2.33001217e-03 eV/atom COV_DH_R2SCAN_LMP = 2.07067516e-06 (eV/atom)^2 Cp_solid_R2SCAN = 1.88168056e-04 eV/atom/K Cp_liquid_R2SCAN = 2.11806098e-04 eV/atom/K Cp_avg_R2SCAN = 1.99987077e-04 eV/atom/K DeltaT_R2SCAN = 88.24 K DH_raw_R2SCAN = 0.02196321 eV/atom MT_R2SCAN = 859.23822632 K STD_R2SCAN = 420.61515599 K === DFT corrections end === Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/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 = 608.61 K Uncertainty = 61.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 608.91072570774440 62.022584584947751 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1258.517140 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 = 87.266257 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 = 793.782150 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/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/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 = 1919.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 611.82383884800004 1924.1517654356358 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, 6255, 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 = -1066.057097 Converged! Now running full trajectoCompleted! ============================== 875, 875, 1 Adaptive temp step = 100 875 Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/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 = 600.20 K Uncertainty = 149.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 600.49836147818030 149.70465622342101 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 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 scale = 1.05 Pressure = 6005.367330 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 1386.868357 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3189.700690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3676.319170 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/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 1 | 3 | 4 750 | 1 | 3 | 4 875 | 1 | 3 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ================================================ Melting Point Fit (MPFit) ==================================== Tm = 628.38 K Uncertainty = 1264.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 628.37596599999995 1266.7303287019431 500 4 0 4 625 1 3 4 750 1 3 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 2840.426650 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 = 5336.854280 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 791.344490 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 = 5206.843930 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 3899.829110 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/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 1 | 3 | 4 750 | 1 | 3 | 4 875 | 1 | 3 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 610.19 K Uncertainty = 89.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 610.58723011178529 88.832560142213737 500 4 0 4 625 1 3 4 750 1 3 4 875 1 3 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 610.58723011178529 88.832560142213737 possibilities: current fit 1 610.34760415511425 89.614444413940078 possibilities: 500.00000000000000 8 0 8 1 648.92773059755382 53.076396701909808 625.00000000000000 2 6 8 1 562.81480244403917 118.27060930681483 625.00000000000000 5 3 8 1 678.82533219479740 58.3263297162402.00000000000000 2 6 8 1 605.66889222400300 87.736672081149791 750.00000000000000 2 6 8 1 605.75225822861967 87.867199840556026 875.00000000000000 2 6 8 1 598.26011760099664 123.22035708876041 875.00000000000000 1 7 8 1 608.29592594239523 66.394105195574156 1000.0000000000000 0 8 8 1 613.76411240628306 65.467266607740427 1000.0000000000000 1 7 8 1 593.76976778698656 135.44051619371805 1500.0000000000000 0 2 2 1 613.29615489594107 81.236257460069524 1500.0000000000000 0 2 2 1 613.21654585765566 80.935686422946432 2000.0000000000000 0 2 2 1 613.51825118918146 81.648649460712321 562.50000000000000 2 2 4 1 589.30311687228095 87.717178359853278 687.50000000000000 1 3 4 1 594.81282359771092 87.716227419757487 812.50000000000000 1 3 4 1 607.84086414991600 96.311618730806430 937.50000000000000 0 4 4 1 611.75452236132469 65.638506951629424 1250.0000000000000 0 4 4 1 616.79611977881405 66.746787035368527 1750.0000000000000 0 4 4 1 618.19443069001056 68.178519075971735 === 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: 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 = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 500, 500, 8 Adaptive temp step = 100 500 Start running job (temp, id) 500 1400 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 1924.852050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1500 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 763.062560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1600 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -63.964310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1700 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -3603.796821 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 8 | 0 | 8 625 | 1 | 3 | 4 750 | 1 | 3 | 4 875 | 1 | 3 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 648.49 K Uncertainty = 52.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 648.56227304058461 52.862671786452566 500 8 0 8 625 1 3 4 750 1 3 4 875 1 3 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 648.56227304058461 52.862671786452566 possibilities: current fit 1 648.66030674222225 52.756034798306047 possibilities: 500.00000000000000 16 0 16 1 664.76523976593739 45.222424036322344 625.00000000000000 2 6 8 1 620.80078671713852 44.960970904524579 625.00000000000000 5 3 8 1 688.04549663883688 49.431763061585542 750.00000000000000 2 6 8 1 646.07389577163053 47.528370854910079 750.00000000000000 2 6 8 1 646.00601108836497 47.502431749406952 875.00000000000000 2 6 8 1 656.85030213470429 54.316323928839104 875.00000000000000 1 7 8 1 637.87932051423854 44.622890726347613 1000.0000000000000 0 8 8 1 641.72426246605005 46.594483633497866 1000.0000000000000 1 7 8 1 661.41148701885447 60.089729137215123 1500.0000000000000 0 2 2 1 647.94080414869745 51.743552631226422 1500.0000000000000 0 2 2 1 647.98481583529053 51.582390645929486 2000.0000000000000 0 2 2 1 648.18322308168979 51.922847115719662 562.50000000000000 2 2 4 1 627.45186728318129 50.124412585667066 687.50000000000000 1 3 4 1 635.70890104152932 44.625127895220622 812.50000000000000 1 3 4 1 652.80106336720269 51.158570681658638 937.50000000000000 0 4 4 1 640.36908453028809 45.572753587331654 1250.0000000000000 0 4 4 1 645.26644050407458 48.327930775868751 1750.0000000000000 0 4 4 1 647.00620208698570 49.867173694273596 === 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: 8 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 Adaive 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 875, 875, 8 Adaptive temp step = 100 875 Start running job (temp, id) 875 1400 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2349.776524 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1500 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 673.187520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1600 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2684.733160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1700 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -751.661550 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 19 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 8 | 0 | 8 625 | 1 | 3 | 4 750 | 1 | 3 | 4 875 | 1 | 7 | 8 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 637.45 K Uncertainty = 44.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 637.85753640725773 44.887902406099037 500 8 0 8 625 1 3 4 750 1 3 4 875 1 7 8 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 637.85753640725773 44.887902406099037 possibilities: current fit 1 637.36933724567450 44.626126072056643 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 -5.079640 0.126996 985.907512 20.666370 3564.592421 0.00000332 up 4.880e-05 P1 (1) 1000/2 -5.086090 0.127711 991.459188 20.545187 2870.113648 0.00000220 up 2.680e-05 P1 (1) 1000/3 -5.080590 0.128443 997.144267 20.994392 705.359895 -0.00000062 down 2.700e-05 P1 (1) 1000/4 -5.070230 0.127329 988.488552 21.207176 1397.146181 0.00000207 up 1.210e-05 P1 (1) 1500/1 -4.974720 0.191545 1487.022725 22.795097 6530.682343 0.00000277 up 1.170e-04 P1 (1) 2000/1 -4.912483 0.254254 1973.847455 24.168617 11640.938340 0.00000212 up 2.000e-04 P1 (1) 500/1 -5.182232 0.063883 495.944252 19.005627 -2952.361642 -0.00000068 down 1.970e-06 P1 (1) 500/2 -5.177652 0.064167 498.144124 19.112240 1314.197929 -0.00000031 down 1.540e-06 P1 (1) 500/3 -5.182783 0.064573 501.301107 19.007940 -38.655432 -0.00000078 down 1.900e-06 P1 (1) 500/4 -5.185428 0.065067 505.135176 19.332258 798.902687 -0.00000106 down 1.840e-06 P1 (1) 500/5 -5.189915 0.064779 502.894907 19.254763 154.897502 -0.00000126 down 2.790e-06 P1 (1) 500/6 -5.179743 0.064868 503.591914 18.947143 1129.511550 -0.00000023 down 3.180e-09 P1 (1) 500/7 -5.184986 0.064359 499.637626 18.750499 -1509.318394 -0.00000158 down 5.610e-07 P1 (1) 500/8 -5.179835 0.064464 500.455858 19.053396 869.670316 -0.00000128 down 1.650e-06 P1 (1) 625/1 -5.160682 0.079588 617.867119 19.560615 364.775391 0.00000050 up 5.160e-06 P1 (1) 625/2 -5.160430 0.079420 616.560460 19.321518 2143.899828 0.00000048 up 5.180e-06 P1 (1) 625/3 -5.159857 0.080015 621.177188 19.677286 -215.096079 -0.00000003 down 1.170e-06 P1 (1) 625/4 -5.161095 0.081134 629.870242 19.466755 -453.120400 -0.00000081 down 3.200e-06 P1 (1) 750/1 -5.141246 0.095210 739.140902 19.540024 3292.437972 0.00000013 up 5.220e-06 P1 (1) 750/2 -5.136741 0.095319 739.987894 20.226036 1671.809651 0.00000040 up 9.790e-06 P1 (1) 750/3 -5.138844 0.096424 748.565912 20.036990 -915.157113 0.00000060 up 8.950e-06 P1 (1) 750/4 -5.136504 0.095095 738.251626 20.068277 1270.016791 -0.00000040 down 9.910e-07 P1 (1) 875/1 -5.113214 0.112568 873.899258 20.564372 5021.481777 0.00000017 up 2.700e-05 P1 (1) 875/2 -5.115900 0.113223 878.984178 20.605366 2915.271497 0.00000201 up 2.820e-06 P1 (1) 875/3 -5.106726 0.111690 867.080881 20.664381 2419.236568 0.00000166 up 2.030e-05 P1 (1) 875/4 -5.110159 0.111126 862.706178 20.760548 260.964272 0.00000128 up 2.090e-05 P1 (1) 875/5 -5.106524 0.112605 874.184158 20.574919 483.719596 0.00000047 up 1.450e-05 P1 (1) 875/6 -5.116947 0.112488 873.273796 20.679967 2356.536886 0.00000115 up 1.040e-05 P1 (1) 875/7 -5.110397 0.111423 865.009257 20.544889 1823.952452 0.00000103 up 2.050e-05 P1 (1) 875/8 -5.112785 0.112148 870.639863 20.811381 2580.236372 -0.00000026 down 4.050e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 19 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 8 | 0 | 8 625 | 1 | 3 | 4 750 | 1 | 3 | 4 875 | 1 | 7 | 8 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 637.81 K Uncertainty = 44.86 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/194ef836-f3b9-4eaf-8acc-b3c09fa566aa/Na4S4O8/Dir_lammps/cost_table.out Collected 77 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 30 Total log files (incl. subruns) = 77 Total wall time = 3:21:30 Total seconds = 12090 Total GPU hours = 3.36 ====================================