======================================================================================================= 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: -10.495381739999999 0.0000000000000000 7.2231098399999993 -5.2528474200000002 11.077628239999999 -9.1291782499999989 -5.2528494400000003 -11.077628239999999 -9.1291782700000006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.741 15.286 15.286 92.890 93.182 93.182 In UNIT-cell, number of atoms: 2 12 total: 14 Inverse Matrix is: -6.8252419451393195E-002 -2.7001045904824165E-002 -2.7001045904824165E-002 6.1874458803932504E-009 4.5136018002296607E-002 -4.5136013007835957E-002 3.9271838510353749E-002 -3.9233279076148354E-002 -3.9233279076148354E-002 In SUPER-cell, number of atoms: 32 192 total: 224 POSCAR_STRCT atoms = 224 Accepted radius = 14 with 224 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps ['Ca', 'N'] elements: ['Ca', 'N'] counts: [32, 192] solid atom IDs: 1:224 liquid atom IDs: 225:448 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 = 31382.750600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 17278.066110 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 7614.293720 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 1292.708040 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 = 27174.398500 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 17599.460330 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 10569.982564 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = 7556.718800 New scale = 1.07 ============================== Iteration 5 Current scale = 1.07 Pressure = 6114.057390 New scale = 1.08 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 10524.307300 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 15739.421340 New scale = 1.1 ============================== Iteration 3 Current scale = 1.1 Pressure = 7376.942730 New scale = 1.11 ============================== Iteration 4 Current scale = 1.11 Pressure = 6053.187610 New scale = 1.12 ============================== Iteration 5 Current scale = 1.12 Pressure = -225.384150 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.12 ============================== Iteration 1 Current scale = 1.12 Pressure = 9445.383600 New scale = 1.1300000000000001 ============================== Iteration 2 Current scale = 1.1300000000000001 Pressure = -5082.050850 Step reduced to 0.005 New scale = 1.1250000000000002 ============================== Iteration 3 Current scale = 1.1250000000000002 Pressure = -2791.892850 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/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 = 8243.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8269.1020698348493 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 = 14178.395630 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 10306.236220 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 6136.456460 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = 2395.699530 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 759.09 K Uncertainty = 8241.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8258.4114448420005 500 1 0 1 750 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2642.003550 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 758.85 K Uncertainty = 3301.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 758.84672341199996 3304.6171961753039 500 1 0 1 750 1 0 1 875 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 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2353.744410 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2481.641950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 1235.163440 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 6209.085763 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 2283.208910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = -1081.450324 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 623.993440 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 3 | 1 | 4 875 | 2 | 2 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 843.76 K Uncertainty = 2309.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 843.76127199999996 2306.2609116461358 500 1 0 1 750 3 1 4 875 2 2 4 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 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 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 79.869600 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 16 MT_LMP = 826.5440009354074 STD_LMP = 45.130794225728444 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.44949022 PBE_energy_eV_per_atom = -7.41958644 N_solid_PBE = 5 SEM_lammps_solid_PBE = 2.90792586e-03 eV/atom SEM_PBE_solid = 1.03531988e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.43346747 PBE_energy_eV_per_atom = -7.38862886 N_liquid_PBE = 11 SEM_lammps_liquid_PBE = 1.61294657e-03 eV/atom SEM_PBE_liquid = 3.20436016e-03 eV/atom DH_LMP_raw_PBE = 0.01602275 eV/atom DH_LMP_PBE = -0.00432986 eV/atom DH_PBE = 0.01060496 eV/atom STD_DH_LMP_PBE = 3.32530141e-03 eV/atom STD_DH_PBE = 3.36746363e-03 eV/atom COV_DH_PBE_LMP = 1.45033549e-06 (eV/atom)^2 Cp_solid_PBE = 1.53243155e-04 eV/atom/K Cp_liquid_PBE = 1.10143638e-04 eV/atom/K Cp_avg_PBE = 1.31693397e-04 eV/atom/K DeltaT_PBE = 154.55 K DH_raw_PBE = 0.03095758 eV/atom MT_PBE = -2024.42139902 K STD_PBE = 1761.12239142 K === R2SCAN correction === N rows with R2SCAN energy = 16 MT_LMP = 826.5440009354074 STD_LMP = 45.130794225728444 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.44949022 R2SCAN_energy_eV_per_atom = -8.84921162 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 2.90792586e-03 eV/atom SEM_R2SCAN_solid = 1.56864265e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.43346747 R2SCAN_energy_eV_per_atom = -8.81279847 N_liquid_R2SCAN = 11 SEM_lammps_liquid_R2SCAN = 1.61294657e-03 eV/atom SEM_R2SCAN_liquid = 3.97789644e-03 eV/atom DH_LMP_raw_R2SCAN = 0.01602275 eV/atom DH_LMP_R2SCAN = -0.00432986 eV/atom DH_R2SCAN = 0.01606053 eV/atom STD_DH_LMP_R2SCAN = 3.32530141e-03 eV/atom STD_DH_R2SCAN = 4.27601449e-03 eV/atom COV_DH_R2SCAN_LMP = 1.11368278e-07 (eV/atom)^2 Cp_solid_R2SCAN = 1.53243155e-04 eV/atom/K Cp_liquid_R2SCAN = 1.10143638e-04 eV/atom/K Cp_avg_R2SCAN = 1.31693397e-04 eV/atom/K DeltaT_R2SCAN = 154.55 K DH_raw_R2SCAN = 0.03641315 eV/atom MT_R2SCAN = -3065.85547629 K STD_R2SCAN = 2503.66447178 K === DFT corrections end === Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 586.529250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 884.332593 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 89.071126 Converged! Now running full trajectory... Completed! ============================== 625, 625, 1 Adaptive temp step = 100 625 Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 1 | 0 | 1 750 | 3 | 1 | 4 875 | 2 | 2 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 864.35 K Uncertainty = 184.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 864.62804319139434 183.86422684626211 500 1 0 1 625 1 0 1 750 3 1 4 875 2 2 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -2118.080790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -5029.760357 Step reduced to 0.005 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = -1340.496300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = -2280.007350 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 2 | 2 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 850.08 K Uncertainty = 73.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 849.89432063653146 72.776875933294292 500 1 0 1 625 4 0 4 750 3 1 4 875 2 2 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 849.89432063653146 72.776875933294292 possibilities: current fit 1 849.81303806998210 72.735678855580858 possibilities: 500.00000000000000 2 0 2 1 849.65679582440123 70.523420551263371 625.00000000000000 8 0 8 1 851.43262898874389 59.677093174111242 625.00000000000000 7 1 8 1 879.73827107218835 189.67762246280131 750.00000000000000 6 2 8 1 851.23079231838528 73.200225252385565 750.00000000000000 6 2 8 1 851.23391216505513 72.506545064184479 875.00000000000000 4 4 8 1 860.15890147503137 68.303982918991210 875.00000000000000 3 5 8 1 829.01629607509494 51.261393178582239 1000.0000000000000 0 8 8 1 826.39397681936475 45.636889562377299 1000.0000000000000 2 6 8 1 918.85096856471819 160.79767378989854 1500.0000000000000 0 2 2 1 845.53550599896562 64.107837557604469 1500.0000000000000 0 2 2 1 845.54372158064916 63.847499466353405 2000.0000000000000 0 2 2 1 846.42575856659789 65.815039604073945 562.50000000000000 4 0 4 1 849.29827408600624 62.555793718402725 687.50000000000000 3 1 4 1 848.92404752321659 95.745342230286241 812.50000000000000 2 2 4 1 840.00758639374908 64.138652451611378 937.50000000000000 1 3 4 1 842.61490372779701 56.123975060070471 1250.0000000000000 0 4 4 1 836.74823568446891 51.733982317495546 1750.0000000000000 0 4 4 1 841.16833389600231 56.735337131218188 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 2 MD duplicate(s) at 1500.0000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.12 ============================== Iteration 1 Current scale = 1.12 Pressure = -4328.893880 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 2 | 2 | 4 1000 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 845.26 K Uncertainty = 63.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 845.29664801733566 63.829201462579647 500 1 0 1 625 4 0 4 750 3 1 4 875 2 2 4 1000 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 845.29664801733566 63.829201462579647 possibilities: current fit 1 845.56833526502487 63.811710756076216 possibilities: 500.00000000000000 2 0 2 1 845.46417201341092 62.506889670525460 625.00000000000000 8 0 8 1 848.48759439686535 55.398554380021878 625.00000000000000 7 1 8 1 841.38964201388626 102.35528763288812 750.00000000000000 6 2 8 1 845.57703214205014 62.160514808701613 750.00000000000000 6 2 8 1 844.91424126904667 61.549925079428753 875.00000000000000 4 4 8 1 855.45186667561052 58.422125883823213 875.00000000000000 3 5 8 1 827.71158020447751 48.484813542008304 1000.0000000000000 0 8 8 1 826.24173434350030 45.162007366685550 1000.0000000000000 2 6 8 1 890.67476640797759 94.807227659958670 1500.0000000000000 0 4 4 1 841.18014423424438 56.817733450088127 1500.0000000000000 0 4 4 1 841.13843687519920 56.797406141798838 2000.0000000000000 0 2 2 1 844.13490713290537 60.829931412004115 562.50000000000000 4 0 4 1 846.79627815779850 58.193164832037972 687.50000000000000 3 1 4 1 838.14824173860313 74.623038375909459 812.50000000000000 2 2 4 1 836.05079440867598 55.916927367874990 937.50000000000000 1 3 4 1 841.15327026212572 53.190294917175137 1250.0000000000000 0 4 4 1 836.62545879532377 50.604730521656805 1750.0000000000000 0 4 4 1 840.48139033680263 55.224569652556369 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 8 MD duplicate(s) at 1000.0000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 8 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1400 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 895.684390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1500 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 3898.461124 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1600 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 1533.664780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1700 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 7679.642770 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 207.253210 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/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 --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 2 | 2 | 4 1000 | 0 | 8 | 8 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 826.34 K Uncertainty = 45.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 826.19623538494648 45.159250354817502 500 1 0 1 625 4 0 4 750 3 1 4 875 2 2 4 1000 0 8 8 1500 0 2 2 2000 0 1 1 current fit 1 826.19623538494648 45.159250354817502 possibilities: current fit 1 826.48795885204834 45.022897536353611 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------ 1000/1 -7.435242 0.129626 1005.076384 18.726324 4576.187694 -0.00000139 down 7.210e-06 P1 (1) 1000/2 -7.421148 0.129356 1002.984137 18.369419 7405.033350 0.00000047 up 1.180e-05 P1 (1) 1000/3 -7.430019 0.128533 996.602196 18.763166 7515.226947 0.00000124 up 1.290e-05 P1 (1) 1000/4 -7.423431 0.128337 995.076542 18.774478 5996.883458 0.00000089 up 5.100e-06 P1 (1) 1000/5 -7.426575 0.128525 996.539907 18.696360 3841.477097 0.00000049 up 9.540e-06 P1 (1) 1000/6 -7.427507 0.128175 993.819517 18.882496 4584.652029 -0.00000000 down 1.410e-05 P1 (1) 1000/7 -7.431020 0.127638 989.660497 18.877297 6955.425851 -0.00000045 down 1.140e-05 P1 (1) 1000/8 -7.431399 0.127958 992.144485 19.103424 4276.117211 0.00000054 up 8.970e-06 P1 (1) 1500/1 -7.354369 0.191792 1487.088775 20.988641 9598.477030 -0.00000080 down 5.790e-05 P1 (1) 1500/2 -7.354348 0.191908 1487.986075 20.814700 11963.231754 0.00000101 up 6.420e-05 P1 (1) 2000/1 -7.298878 0.254935 1976.676590 21.424358 16682.416810 -0.00000136 down 1.500e-04 P1 (1) 500/1 -7.500436 0.064706 501.707000 14.910371 1081.092422 -0.00000024 down 1.780e-07 P1 (1) 625/1 -7.476053 0.080776 626.311320 16.610903 151.923143 -0.00000030 down 3.420e-07 P1 (1) 625/2 -7.475938 0.080598 624.930116 16.636394 1454.047427 0.00000030 up 9.050e-07 P1 (1) 625/3 -7.478592 0.080912 627.363855 16.165213 3951.409718 -0.00000029 down 7.280e-07 P1 (1) 625/4 -7.477077 0.080842 626.816994 16.453510 553.524658 -0.00000015 down 1.090e-06 P1 (1) 750/1 -7.451556 0.095923 743.752465 17.236183 2717.017410 0.00000076 up 1.630e-06 P1 (1) 750/2 -7.462856 0.097121 753.041552 17.597117 1244.205318 -0.00000025 down 1.540e-06 P1 (1) 750/3 -7.460740 0.096362 747.157866 17.340489 2991.060440 -0.00000015 down 4.020e-07 P1 (1) 750/4 -7.454385 0.096921 751.488192 17.322502 4445.895076 0.00000015 up 3.650e-06 P1 (1) 875/1 -7.442846 0.111579 865.145547 17.485604 2753.372046 0.00000055 up 3.620e-06 P1 (1) 875/2 -7.433909 0.112752 874.235864 17.620735 5273.282425 0.00000030 up 2.880e-06 P1 (1) 875/3 -7.439195 0.112414 871.619209 17.776685 5006.265073 0.00000082 up 8.280e-06 P1 (1) 875/4 -7.445740 0.113129 877.165086 18.030902 6568.348573 -0.00000014 down 2.990e-06 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/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 --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 2 | 2 | 4 1000 | 0 | 8 | 8 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 826.54 K Uncertainty = 45.13 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/cost_table.out Collected 67 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 67 Total wall time = 3:24:27 Total seconds = 12267 Total GPU hours = 3.41 ====================================