======================================================================================================= 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 8.3052168599999998 -8.3052168599999998 0.0000000000000000 8.3052168599999998 8.3052168599999998 12.457825289999999 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.745 11.745 12.458 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 6 total: 7 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.0270831924630401E-002 6.0203123943472797E-002 6.0203123943472797E-002 -0.0000000000000000 -6.0203123943472797E-002 6.0203123943472797E-002 0.0000000000000000 In SUPER-cell, number of atoms: 24 144 total: 168 POSCAR_STRCT atoms = 168 Accepted radius = 11 with 168 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps ['La', 'B'] elements: ['La', 'B'] counts: [24, 144] solid atom IDs: 1:168 liquid atom IDs: 169:336 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4930.051260 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 25575.081200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -21205.371100 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 1637.347169 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 66064.447500 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 30194.742200 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -852.473365 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 20150.978500 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -11345.047560 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 11502.129779 Step reduced to 0.0025 New scale = 1.0325000000000002 ============================== Iteration 4 Current scale = 1.0325000000000002 Pressure = -4029.093500 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/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 = 6615.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6634.0849552557156 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: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 27413.131200 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = 8145.301110 New scale = 1.0525000000000002 ============================== Iteration 3 Current scale = 1.0525000000000002 Pressure = -11732.048730 Step reduced to 0.005 New scale = 1.0475000000000003 ============================== Iteration 4 Current scale = 1.0475000000000003 Pressure = -10948.402230 New scale = 1.0425000000000004 ============================== Iteration 5 Current scale = 1.0425000000000004 Pressure = 6065.909130 Step reduced to 0.0025 New scale = 1.0450000000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10839.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10799.748157056825 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 17228.926700 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = -5531.290566 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = 6431.642400 Step reduced to 0.0025 New scale = 1.0400000000000003 ============================== Iteration 4 Current scale = 1.0400000000000003 Pressure = 4971.280430 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10425.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10414.562851756060 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 1271.978911 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -1365.528178 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 639.550810 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -1449.073380 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 2782.410289615172 STD_LMP = 61.88132317149067 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.34212106 PBE_energy_eV_per_atom = -6.36834385 N_solid_PBE = 4 SEM_lammps_solid_PBE = 4.19685003e-02 eV/atom SEM_PBE_solid = 4.23703663e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.28350610 PBE_energy_eV_per_atom = -6.30830257 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 2.01094403e-02 eV/atom SEM_PBE_liquid = 2.07171812e-02 eV/atom DH_LMP_raw_PBE = 0.05861496 eV/atom DH_LMP_PBE = 0.05861496 eV/atom DH_PBE = 0.06004127 eV/atom STD_DH_LMP_PBE = 4.65375612e-02 eV/atom STD_DH_PBE = 4.71640704e-02 eV/atom COV_DH_PBE_LMP = 2.19429665e-03 (eV/atom)^2 DH_raw_PBE = 0.06004127 eV/atom MT_PBE = 2850.11663234 K STD_PBE = 85.92860917 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2782.410289615172 STD_LMP = 61.88132317149067 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.34212106 R2SCAN_energy_eV_per_atom = -10.50140758 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 4.19685003e-02 eV/atom SEM_R2SCAN_solid = 4.51101190e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.28350610 R2SCAN_energy_eV_per_atom = -10.43924489 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 2.01094403e-02 eV/atom SEM_R2SCAN_liquid = 2.22370777e-02 eV/atom DH_LMP_raw_R2SCAN = 0.05861496 eV/atom DH_LMP_R2SCAN = 0.05861496 eV/atom DH_R2SCAN = 0.06216269 eV/atom STD_DH_LMP_R2SCAN = 4.65375612e-02 eV/atom STD_DH_R2SCAN = 5.02932447e-02 eV/atom COV_DH_R2SCAN_LMP = 2.33968184e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.06216269 eV/atom MT_R2SCAN = 2950.81874721 K STD_R2SCAN = 101.60245065 K === DFT corrections end === Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -478.202021 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 1327.297334 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 10 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 2400 | 4 | 0 | 4 2800 | 2 | 2 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2813.85 K Uncertainty = 8808.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2813.8450560544002 8795.5580166290911 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 2 2 4 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 8944.398510 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -13592.944390 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = 7620.723300 Step reduced to 0.0025 New scale = 1.0525000000000004 ============================== Iteration 4 Current scale = 1.0525000000000004 Pressure = -4384.932090 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 2 | 2 | 4 3200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2786.58 K Uncertainty = 11033.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2786.5808786635998 11063.246902116382 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 2 2 4 3200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Itetion 1 Current scale = 1.0525000000000004 Pressure = -2993.200470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 816.607375 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 2663.461810 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 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 2400 | 4 | 0 | 4 2800 | 2 | 2 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2809.37 K Uncertainty = 140.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2809.1450854059572 138.50837576549793 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 2 2 4 3200 0 4 4 current fit 1 2809.1450854059572 138.50837576549793 possibilities: current fit 0 2809.1450854059572 138.50837576549793 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3000, 3000, 4 Adaptive temp step = 100 3000 Start running job (temp, id) 3000 1000 ... Using closest available scale or default: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = -8984.602400 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = 7721.853167 Step reduced to 0.0025 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -886.178930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1100 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 729.512870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1200 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 2734.771400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1300 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -1796.771340 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 8 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1400 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 76.260550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1500 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -2550.475080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1600 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -4306.847380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1700 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 3945.630552 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 4 | 4 | 8 3000 | 0 | 4 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2781.90 K Uncertainty = 62.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2782.3664263405685 61.989679534909129 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 4 4 8 3000 0 4 4 3200 0 4 4 current fit 1 2782.3664263405685 61.989679534909129 possibilities: current fit 0 2782.3664263405685 61.989679534909129 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 -6.854715 0.129216 1002.643359 10.524025 -830.660880 0.00000020 up 1.050e-10 Pm-3m (221) 1500/1 -6.704833 0.195083 1513.730875 10.590039 24729.631350 -0.00000717 down 1.150e-08 P1 (1) 2000/1 -6.642090 0.261555 2029.517060 10.928577 -3246.447706 -0.00003126 down 4.960e-08 P1 (1) 2400/1 -6.532612 0.317594 2464.350415 11.290290 -17258.122270 -0.00002890 down 5.920e-07 P1 (1) 2400/2 -6.508869 0.313739 2434.432920 11.417800 -25324.861550 -0.00003277 down 1.630e-07 P1 (1) 2400/3 -6.535727 0.312032 2421.190460 11.454191 -33179.687600 -0.00004021 down 4.130e-07 P1 (1) 2400/4 -6.574177 0.310442 2408.853430 11.139132 -11216.874175 -0.00003043 down 5.040e-08 P1 (1) 2800/1 -6.247421 0.360807 2799.653315 11.885458 -2645.632276 -0.00000122 down 9.620e-06 P1 (1) 2800/2 -6.266864 0.361048 2801.530030 11.863655 -6909.486548 -0.00000666 down 2.560e-06 P1 (1) 2800/3 -6.457620 0.362689 2814.260680 11.669257 -38287.119700 -0.00004240 down 9.290e-07 P1 (1) 2800/4 -6.260841 0.365755 2838.048740 11.882327 -2265.986365 -0.00000438 down 9.180e-06 P1 (1) 2800/5 -6.259447 0.362900 2815.900240 11.975422 -17547.748265 -0.00001058 down 2.560e-06 P1 (1) 2800/6 -6.322616 0.367748 2853.516685 11.896125 -15400.250800 -0.00002070 down 3.980e-07 P1 (1) 2800/7 -6.237019 0.361686 2806.478650 12.065030 -15618.187050 -0.00001068 down 1.110e-05 P1 (1) 2800/8 -6.324101 0.366156 2841.163175 11.903590 -19658.070050 -0.00002228 down 1.190e-05 P1 (1) 3000/1 -5.989374 0.381992 2964.039885 12.346998 17609.030475 0.00002841 up 1.890e-05 P1 (1) 3000/2 -6.148005 0.383130 2972.871440 12.113940 -1161.944740 0.00000163 up 2.120e-05 P1 (1) 3000/3 -6.018026 0.380303 2950.933975 12.350620 12608.765372 0.00001968 up 4.220e-05 P1 (1) 3000/4 -6.037204 0.378763 2938.988335 12.271522 13770.023990 0.00001733 up 1.690e-05 P1 (1) 3200/1 -5.870217 0.410280 3183.538910 12.650614 25212.156270 0.00002947 up 8.280e-05 P1 (1) 3200/2 -5.871243 0.409814 3179.920235 12.573045 23471.598644 0.00003915 up 8.870e-05 P1 (1) 3200/3 -5.865793 0.409949 3180.970025 12.655997 25875.842905 0.00003414 up 4.300e-05 P1 (1) 3200/4 -5.872494 0.410847 3187.938835 12.750483 20709.895895 0.00002248 up 7.470e-05 P1 (1) 500/1 -6.923437 0.064179 497.995284 10.387460 -897.621674 0.00000013 up 3.090e-09 Pm-3m (221) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 4 | 4 | 8 3000 | 0 | 4 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2782.41 K Uncertainty = 61.88 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/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 = 3:33:33 Total seconds = 12813 Total GPU hours = 3.56 ====================================