======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -9.4637087399999995 -7.2778263699999997 7.5633418300000006 0.0000000000000000 7.2778325800000010 7.5633419300000009 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.464 10.496 10.496 87.796 90.000 90.000 In UNIT-cell, number of atoms: 4 total: 4 Inverse Matrix is: 0.0000000000000000 -6.8701802511719132E-002 6.8701801603366683E-002 0.0000000000000000 6.6108371306242850E-002 6.6108314897555032E-002 -0.10566681915868006 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 total: 60 POSCAR_STRCT atoms = 60 Accepted radius = 11 with 60 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps ['Ag'] elements: ['Ag'] counts: [60] solid atom IDs: 1:60 liquid atom IDs: 61:120 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 = 22683.737000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 381.610166 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 41343.866000 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 21644.286600 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 3423.864860 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 34238.816200 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 18336.268960 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 8272.995114 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = -3446.477056 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 15506.673512 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 6981.813520 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = -594.210745 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7605.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7588.6908772866091 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 14295.309660 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -324.440096 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.99 K Uncertainty = 7335.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.9873009999999 7348.4386490369716 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -17281.542460 Step reduced to 0.005 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = -13141.461500 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = -7719.778810 New scale = 1.0450000000000004 ============================== Iteration 4 Current scale = 1.0450000000000004 Pressure = -3155.609000 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.68 K Uncertainty = 7346.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.6813775000001 7357.4047185723393 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2738.032860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 1812.314000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 7173.021080 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = -3186.277907 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -463.783210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -1499.312550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -3619.607820 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1074.27 K Uncertainty = 221.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1074.0171194957229 222.05057523191374 500 1 0 1 1000 1 0 1 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -2254.753670 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1125, 1125, 1 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1168.76 K Uncertainty = 120.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1168.8609379910013 120.62664714398220 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -510.092112 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1780.173560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 5552.729150 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -6064.098117 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -401.904830 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 1183.0786668949186 STD_LMP = 48.87410230470357 SOLID (PBE present only): lammps_poteng_eV_per_atom = -2.67043549 PBE_energy_eV_per_atom = -2.53338923 N_solid_PBE = 8 SEM_lammps_solid_PBE = 4.40645150e-03 eV/atom SEM_PBE_solid = 4.79677193e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -2.53535290 PBE_energy_eV_per_atom = -2.39788100 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 2.01287405e-02 eV/atom SEM_PBE_liquid = 2.04201114e-02 eV/atom DH_LMP_raw_PBE = 0.13508259 eV/atom DH_LMP_PBE = 0.08518287 eV/atom DH_PBE = 0.08560850 eV/atom STD_DH_LMP_PBE = 2.06054121e-02 eV/atom STD_DH_PBE = 2.09759379e-02 eV/atom COV_DH_PBE_LMP = 4.32097366e-04 (eV/atom)^2 Cp_solid_PBE = 2.36561667e-04 eV/atom/K Cp_liquid_PBE = 9.75466000e-04 eV/atom/K Cp_avg_PBE = 3.54842500e-04 eV/atom/K DeltaT_PBE = 140.62 K DH_raw_PBE = 0.13550823 eV/atom MT_PBE = 1188.99013461 K STD_PBE = 49.73058138 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 1183.0786668949186 STD_LMP = 48.87410230470357 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -2.67043549 R2SCAN_energy_eV_per_atom = -21.13374676 N_solid_R2SCAN = 8 SEM_lammps_solid_R2SCAN = 4.40645150e-03 eV/atom SEM_R2SCAN_solid = 3.94036883e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -2.53535290 R2SCAN_energy_eV_per_atom = -20.98585016 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 2.01287405e-02 eV/atom SEM_R2SCAN_liquid = 2.22988680e-02 eV/atom DH_LMP_raw_R2SCAN = 0.13508259 eV/atom DH_LMP_R2SCAN = 0.08518287 eV/atom DH_R2SCAN = 0.09799687 eV/atom STD_DH_LMP_R2SCAN = 2.06054121e-02 eV/atom STD_DH_R2SCAN = 2.26443375e-02 eV/atom COV_DH_R2SCAN_LMP = 4.66078401e-04 (eV/atom)^2 Cp_solid_R2SCAN = 2.36561667e-04 eV/atom/K Cp_liquid_R2SCAN = 9.75466000e-04 eV/atom/K Cp_avg_R2SCAN = 3.54842500e-04 eV/atom/K DeltaT_R2SCAN = 140.62 K DH_raw_R2SCAN = 0.14789660 eV/atom MT_R2SCAN = 1361.04846113 K STD_R2SCAN = 60.06751068 K === DFT corrections end === Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/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 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1153.39 K Uncertainty = 99.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1153.7818821020510 99.061428120112282 500 1 0 1 1000 1 0 1 1125 3 1 4 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2845.799960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3373.120557 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2352.250840 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1182.88 K Uncertainty = 48.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1183.0047929854461 48.823709801480774 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1183.0047929854461 48.823709801480774 possibilities: current fit 1 1182.8746626241068 48.776155003956866 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 -2.684469 0.128040 998.887696 19.343671 6123.359729 -0.00000403 down 4.020e-07 P1 (1) 1000/2 -2.685138 0.127356 993.546758 19.362749 4916.336645 -0.00000164 down 2.800e-08 P1 (1) 1000/3 -2.683780 0.126456 986.528738 19.373986 5318.475015 -0.00000197 down 3.340e-08 P1 (1) 1000/4 -2.685473 0.129648 1011.430193 19.377338 4333.459086 -0.00000568 down 3.740e-07 P1 (1) 1125/1 -2.652244 0.142933 1115.069640 19.855226 -1256.302844 -0.00000066 down 4.890e-07 P1 (1) 1125/2 -2.658607 0.145332 1133.783625 19.778978 -224.148121 -0.00000079 down 1.200e-07 P1 (1) 1125/3 -2.654199 0.144717 1128.986135 19.819468 -529.308070 -0.00000154 down 4.920e-07 P1 (1) 1125/4 -2.617418 0.145462 1134.803397 20.478718 -9819.634785 -0.00000247 down 3.100e-06 P1 (1) 1250/1 -2.614874 0.159411 1243.617515 20.155561 3723.840316 -0.00000159 down 1.300e-06 P1 (1) 1250/2 -2.515576 0.159690 1245.797480 21.682395 -1832.352618 0.00000853 up 5.210e-05 P1 (1) 1250/3 -2.503201 0.159206 1242.020120 21.929565 -2261.773379 0.00000928 up 6.970e-05 P1 (1) 1250/4 -2.511569 0.159053 1240.825670 21.768669 -3933.946888 0.00000389 up 3.330e-05 P1 (1) 1375/1 -2.483862 0.174987 1365.132355 22.298205 -5955.196796 0.00000852 up 7.360e-05 P1 (1) 1375/2 -2.479480 0.175607 1369.974570 22.351402 -4863.187424 0.00000840 up 7.510e-05 P1 (1) 1375/3 -2.480044 0.174389 1360.471290 22.426262 -5954.427875 0.00000853 up 6.960e-05 P1 (1) 1375/4 -2.483643 0.177912 1387.952860 22.380027 -6776.969256 0.00000748 up 7.190e-05 P1 (1) 1500/1 -2.457485 0.191595 1494.697680 22.640313 -3215.025578 0.00000370 up 5.500e-05 P1 (1) 2000/1 -2.373543 0.253114 1974.630560 24.084839 1377.338718 0.00000740 up 8.040e-05 P1 (1) 500/1 -2.758723 0.063623 496.345040 18.748193 -265.156871 0.00000020 up 1.730e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1183.08 K Uncertainty = 48.87 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/be8f44d6-bd06-4700-94c0-d7e5200d00a5/Ag4/Dir_lammps/cost_table.out Collected 53 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 53 Total wall time = 1:53:05 Total seconds = 6785 Total GPU hours = 1.88 ====================================