======================================================================================================= 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 = 11 *** Generate a supercell from the current unitcell *** The supercell is: -5.6197795800000003 -7.9475697800000003 6.4891556799999996 -2.8098912900000004 7.9475698399999999 8.1114537499999990 -10.302931470000001 2.6491899399999999 -4.8668759100000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.699 11.699 11.699 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.7745486858054116E-002 -1.3480554772724579E-002 -7.2794795584300076E-002 -6.1005902054486985E-002 5.9099420596896948E-002 1.7157910441388063E-002 4.6697911884288207E-002 6.0707284913309192E-002 -4.2028120250460911E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps ['Zr', 'N'] elements: ['Zr', 'N'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 = -6103.006130 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 22853.113900 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 8108.998000 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -6102.990620 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 951.170099 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 26635.659200 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -31969.919400 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -4191.630150 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 23620.650500 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -36095.997100 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -5397.326988 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 23380.840400 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 9768.443510 New scale = 1.00875 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 34803.021600 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = -21907.448940 Step reduced to 0.005 New scale = 1.0137500000000002 ============================== Iteration 3 Current scale = 1.0137500000000002 Pressure = 10263.629190 Step reduced to 0.0025 New scale = 1.01625 ============================== Iteration 4 Current scale = 1.01625 Pressure = -7469.474220 Step reduced to 0.00125 New scale = 1.0150000000000001 ============================== Iteration 5 Current scale = 1.0150000000000001 Pressure = 8711.174350 Step reduced to 0.000625 New scale = 1.0156250000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6601.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6641.7063965385623 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0156250000000002 ============================== Iteration 1 Current scale = 1.0156250000000002 Pressure = 148516.931000 New scale = 1.0256250000000002 ============================== Iteration 2 Current scale = 1.0256250000000002 Pressure = 94196.844500 New scale = 1.0356250000000002 ============================== Iteration 3 Current scale = 1.0356250000000002 Pressure = 49587.611600 New scale = 1.0456250000000002 ============================== Iteration 4 Current scale = 1.0456250000000002 Pressure = 20350.878340 New scale = 1.0556250000000003 ============================== Iteration 5 Current scale = 1.0556250000000003 Pressure = -6140.715830 Step reduced to 0.005 New scale = 1.0506250000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9735.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9748.6590334115044 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0506250000000004 ============================== Iteration 1 Current scale = 1.0506250000000004 Pressure = 53321.846800 New scale = 1.0606250000000004 ============================== Iteration 2 Current scale = 1.0606250000000004 Pressure = 21284.364690 New scale = 1.0706250000000004 ============================== Iteration 3 Current scale = 1.0706250000000004 Pressure = -4722.609200 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12743.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12752.017397542581 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0706250000000004 ============================== Iteration 1 Current scale = 1.0706250000000004 Pressure = 24927.713800 New scale = 1.0806250000000004 === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 3687.3237335999997 STD_LMP = 12752.01739754258 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A MT_R2SCAN = N/A === DFT corrections end === ============================== Iteration 2 Current scale = 1.0806250000000004 Pressure = 5821.827140 New scale = 1.0906250000000004 ============================== Iteration 3 Current scale = 1.0906250000000004 Pressure = -3658.303090 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 3679.5970529666292 STD_LMP = 112.97901236357075 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.56862256 PBE_energy_eV_per_atom = -9.68667030 N_solid_PBE = 7 SEM_lammps_solid_PBE = 2.48413683e-02 eV/atom SEM_PBE_solid = 2.59682671e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.96985114 PBE_energy_eV_per_atom = -9.13479417 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 4.92358357e-02 eV/atom SEM_PBE_liquid = 4.10220401e-02 eV/atom DH_LMP_raw_PBE = 0.59877143 eV/atom DH_LMP_PBE = 0.34064792 eV/atom DH_PBE = 0.29375263 eV/atom STD_DH_LMP_PBE = 5.51476300e-02 eV/atom STD_DH_PBE = 4.85505785e-02 eV/atom COV_DH_PBE_LMP = 2.65900896e-03 (eV/atom)^2 Cp_solid_PBE = 3.13691761e-04 eV/atom/K Cp_liquid_PBE = 1.08426255e-03 eV/atom/K Cp_avg_PBE = 4.70537642e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.55187613 eV/atom MT_PBE = 3173.04531612 K STD_PBE = 115.40379218 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 3679.5970529666292 STD_LMP = 112.97901236357075 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.56862256 R2SCAN_energy_eV_per_atom = -17.38093028 N_solid_R2SCAN = 7 SEM_lammps_solid_R2SCAN = 2.48413683e-02 eV/atom SEM_R2SCAN_solid = 2.55477050e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.96985114 R2SCAN_energy_eV_per_atom = -16.79006851 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 4.92358357e-02 eV/atom SEM_R2SCAN_liquid = 4.57033916e-02 eV/atom DH_LMP_raw_R2SCAN = 0.59877143 eV/atom DH_LMP_R2SCAN = 0.34064792 eV/atom DH_R2SCAN = 0.33273827 eV/atom STD_DH_LMP_R2SCAN = 5.51476300e-02 eV/atom STD_DH_R2SCAN = 5.23591944e-02 eV/atom COV_DH_R2SCAN_LMP = 2.88347074e-03 (eV/atom)^2 Cp_solid_R2SCAN = 3.13691761e-04 eV/atom/K Cp_liquid_R2SCAN = 1.08426255e-03 eV/atom/K Cp_avg_R2SCAN = 4.70537642e-04 eV/atom/K DeltaT_R2SCAN = 548.57 K DH_raw_R2SCAN = 0.59086178 eV/atom MT_R2SCAN = 3594.15890641 K STD_R2SCAN = 115.58029147 K === DFT corrections end === Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_aut/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17724.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17728.557221949293 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0906250000000004 ============================== Iteration 1 Current scale = 1.0906250000000004 Pressure = -19555.844100 Step reduced to 0.005 New scale = 1.0856250000000005 ============================== Iteration 2 Current scale = 1.0856250000000005 Pressure = -10632.292630 New scale = 1.0806250000000006 ============================== Iteration 3 Current scale = 1.08062Pressure = -1010.547630 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17753.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17778.123777184155 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0706250000000004 ============================== Iteration 1 Current scale = 1.0706250000000004 Pressure = -5788.420180 Step reduced to 0.005 New scale = 1.0656250000000005 ============================== Iteration 2 Current scale = 1.0656250000000005 Pressure = 2054.050000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0656250000000005 ============================== Iteration 1 Current scale = 1.0656250000000005 Pressure = -403.049290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0656250000000005 ============================== Iteration 1 Current scale = 1.0656250000000005 Pressure = 5907.871934 New scale = 1.0756250000000005 ============================== Iteration 2 Current scale = 1.0756250000000005 Pressure = -19981.481580 Step reduced to 0.005 New scale = 1.0706250000000006 ============================== Iteration 3 Current scale = 1.0706250000000006 Pressure = -6581.841832 New scale = 1.0656250000000007 ============================== Iteration 4 Current scale = 1.0656250000000007 Pressure = -3219.402160 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0806250000000006 ============================== Iteration 1 Current scale = 1.0806250000000006 Pressure = -2314.361680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0806250000000006 ============================== Iteration 1 Current scale = 1.0806250000000006 Pressure = 376.548090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0806250000000006 ============================== Iteration 1 Current scale = 1.0806250000000006 Pressure = -1438.994865 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3658.02 K Uncertainty = 298.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3656.0999163577180 297.40854259189712 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 3 1 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0506250000000004 ============================== Iteration 1 Current scale = 1.0506250000000004 Pressure = 39197.464400 New scale = 1.0606250000000004 ============================== Iteration 2 Current scale = 1.0606250000000004 Pressure = -6646.967155 Step reduced to 0.005 New scale = 1.0556250000000005 ============================== Iteration 3 Current scale = 1.0556250000000005 Pressure = 8972.749930 Step reduced to 0.0025 New scale = 1.0581250000000004 ============================== Iteration 4 Current scale = 1.0581250000000004 Pressure = 15694.067490 New scale = 1.0606250000000004 ============================== Iteration 5 Current scale = 1.0606250000000004 Pressure = 7228.918880 New scale = 1.0631250000000003 Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3200, 3200, 1 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3668.92 K Uncertainty = 183.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3669.2327782879561 183.80660920438308 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 3 1 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0631250000000003 ============================== Iteration 1 Current scale = 1.0631250000000003 Pressure = -1418.176680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0631250000000003 ============================== Iteration 1 Current scale = 1.0631250000000003 Pressure = -5052.875533 Step reduced to 0.005 New scale = 1.0581250000000004 ============================== Iteration 2 Current scale = 1.0581250000000004 Pressure = 10912.004050 Step reduced to 0.0025 New scale = 1.0606250000000004 ============================== Iteration 3 Current scale = 1.0606250000000004 Pressure = 31.806870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0606250000000004 ============================== Iteration 1 Current scale = 1.0606250000000004 Pressure = 3384.059460 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3679.57 K Uncertainty = 112.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3679.5234284116063 112.84381838852639 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 3 1 4 4000 0 4 4 4400 0 1 1 current fit 1 3679.5234284116063 112.84381838852639 possibilities: current fit 0 3679.5234284116063 112.84381838852639 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 -9.987482 0.128693 999.395109 12.680483 112.284417 -0.00000019 down 1.440e-09 P1 (1) 1500/1 -9.922271 0.194781 1512.619065 12.878841 -3701.210030 -0.00000068 down 8.380e-09 P-1 (2) 2000/1 -9.798126 0.254458 1976.054795 13.140414 1579.660273 0.00000004 up 2.220e-08 P1 (1) 2800/1 -9.722401 0.362714 2816.749120 13.137449 39323.800200 -0.00002713 down 7.130e-08 P1 (1) 3200/1 -9.517596 0.414833 3221.491245 14.162068 9695.830390 -0.00002479 down 2.670e-07 P1 (1) 3200/2 -9.594900 0.417123 3239.271115 13.726037 6055.711175 -0.00003614 down 1.000e-06 P1 (1) 3200/3 -9.616701 0.415132 3223.812575 13.848190 -19376.616670 -0.00004258 down 1.680e-07 P1 (1) 3200/4 -9.674240 0.415247 3224.708335 13.384604 27159.534340 -0.00003685 down 3.380e-07 P1 (1) 3600/1 -9.477635 0.469803 3648.371020 14.359950 -29363.006170 -0.00004723 down 4.330e-08 P1 (1) 3600/2 -9.444790 0.473314 3675.642330 14.532436 -38710.721150 -0.00004272 down 9.830e-07 P1 (1) 3600/3 -9.432909 0.469349 3644.845945 14.719290 -52276.821400 -0.00003963 down 8.200e-07 P1 (1) 3600/4 -9.275769 0.467113 3627.486170 15.309739 -44901.302100 -0.00001392 down 6.480e-06 P1 (1) 4000/1 -8.897462 0.511485 3972.065490 16.912486 19811.863540 0.00001510 up 7.970e-05 P1 (1) 4000/2 -8.898399 0.511473 3971.974120 16.758688 31079.781390 0.00001881 up 7.270e-05 P1 (1) 4000/3 -8.884883 0.510305 3962.898825 16.947896 17719.965370 0.00001912 up 5.470e-05 P1 (1) 4000/4 -8.906774 0.511932 3975.540590 16.683732 23696.458900 0.00002507 up 7.650e-05 P1 (1) 4400/1 -8.801646 0.558719 4338.875880 17.467763 18704.178890 0.00001293 up 9.740e-05 P1 (1) 500/1 -10.051670 0.064396 500.087020 12.499574 504.844403 -0.00000023 down 1.070e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3679.60 K Uncertainty = 112.98 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/2109c574-07c3-4f6a-a6df-72d0b37c484e/ZrN/Dir_lammps/cost_table.out Collected 70 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 70 Total wall time = 2:16:46 Total seconds = 8206 Total GPU hours = 2.28 ====================================