==================================================================================================== 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) ==================================================================================================== *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -14.380090360000001 0.0000000000000000 14.367094920000000 0.0000000000000000 15.101425379999993 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.380 14.367 15.101 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 6.6218914760482070E-002 0.0000000000000000 6.9603493647691458E-002 -0.0000000000000000 -6.9540592233107504E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 48 total: 48 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps ['Ba'] elements: ['Ba'] counts: [48] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 Start running job (temp, id) 500 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 1105.746737 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3744.591360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 5775.560750 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 3802.460550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 8484.092810 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 6391.361670 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 4532.704140 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/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 = 8276.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8272.2670520654610 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 Start running job (temp, id) 750 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2464.116710 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 506.77 K Uncertainty = 3021.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3013.6806694809693 500 1 0 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 Start running job (temp, id) 625 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 1835.660800 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/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 | 1 625 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 635.44 K Uncertainty = 2995.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 635.43862111999988 2996.5999839966321 500 1 0 1 625 1 0 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 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 Start running job (temp, id) 625 1100 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 1647.478850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 1820.296390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 1722.388860 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 Start running job (temp, id) 750 1100 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2220.549800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2154.380810 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2119.363140 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 750.96 K Uncertainty = 2391.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 750.95554278699990 2375.3570361442025 500 1 0 1 625 4 0 4 750 3 1 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps ['Ba'] elements: ['Ba'] counts: [48] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 750.96 K Uncertainty = 2385.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 750.95554278699990 2382.3866450961309 500 1 0 1 625 4 0 4 750 3 1 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3019.409630 Converged! Now running full trajectory... Completed! ============================== 875, 875, 1 Adaptive temp step = 100 875 Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 904.41 K Uncertainty = 330.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 904.98775906964784 333.44281516381295 500 1 0 1 625 4 0 4 750 3 1 4 875 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 2846.006880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 2915.398880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3100.102470 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/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 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 2 | 2 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 849.45 K Uncertainty = 1824.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 849.45298379999986 1827.0884559725132 500 1 0 1 625 4 0 4 750 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: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3838.015580 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3403.693980 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3540.881820 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 7 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 | 2 | 2 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 916.60 K Uncertainty = 2375.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 916.60207300000002 2378.2857471937873 500 1 0 1 625 4 0 4 750 3 1 4 875 2 2 4 1000 2 2 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: 1 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 1250.0000000000000 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 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4908.818280 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 1 Adaptive temp step = 100 1250 Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 8 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 | 2 | 2 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 910.32 K Uncertainty = 1837.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 910.32496590000005 1826.1637201515578 500 1 0 1 625 4 0 4 750 3 1 4 875 2 2 4 1000 2 2 4 1250 0 1 1 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: 1 MD duplicate(s) at 1125.0000000000000 K next job: 1 MD duplicate(s) at 1125.0000000000000 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 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4556.220250 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 1 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 2 | 2 | 4 1125 | 0 | 1 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 899.32 K Uncertainty = 1383.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 899.31892340000013 1379.0691053660983 500 1 0 1 625 4 0 4 750 3 1 4 875 2 2 4 1000 2 2 4 1125 0 1 1 1250 0 1 1 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 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 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, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4487.059230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4493.791110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4707.392380 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 11 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 | 2 | 2 | 4 1125 | 1 | 3 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 914.06 K Uncertainty = 1158.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 914.06266148400005 1143.2469674233357 500 1 0 1 625 4 0 4 750 3 1 4 875 2 2 4 1000 2 2 4 1125 1 3 4 1250 0 1 1 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 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 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 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, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4636.230320 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4738.461360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4353.118740 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 13 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 | 2 | 2 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 920.29 K Uncertainty = 89.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 920.80619225193141 89.364755897293747 500 1 0 1 625 4 0 4 750 3 1 4 875 2 2 4 1000 2 2 4 1125 1 3 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 920.80619225193141 89.364755897293747 possibilities: current fit 1 920.42960215158109 89.100254196306139 possibilities: 500.00000000000000 2 0 2 1 921.15361457878100 86.112058430546170 625.00000000000000 8 0 8 1 927.68618681914199 76.050549062406176 625.00000000000000 7 1 8 1 909.97439872817006 118.60045647273286 750.00000000000000 6 2 8 1 918.73530505532563 86.921761408148328 750.00000000000000 6 2 8 1 918.26141621148940 87.124708504411444 875.00000000000000 4 4 8 1 911.58055366021392 81.355805652263044 875.00000000000000 5 3 8 1 943.70223504818318 84.647182031456154 1000.0000000000000 4 4 8 1 935.61329122439940 88.186043980990391 1000.0000000000000 3 5 8 1 901.85785945609223 73.501691968937408 1125.0000000000000 2 6 8 1 916.14588467663827 79.663516603276662 1125.0000000000000 2 6 8 1 916.52411728818504 79.443386271633528 1250.0000000000000 0 8 8 1 898.89051068322510 67.252059632967445 1250.0000000000000 1 7 8 1 923.84274893224392 86.601923587795952 1500.0000000000000 0 2 2 1 914.52007287165020 81.028794518374852 1500.0000000000000 0 2 2 1 914.52171500118334 80.544409230437466 2000.0000000000000 0 2 2 1 916.81618866651070 82.392369572270511 562.50000000000000 4 0 4 1 923.96349208190600 78.448346276882802 687.50000000000000 3 1 4 1 911.18844780906272 97.682492844330525 812.50000000000000 2 2 4 1 899.52523542505969 87.167083435842926 937.50000000000000 2 2 4 1 924.14940662310244 81.772024147742130 1062.5000000000000 1 3 4 1 910.13322497045260 76.059775507053160 1187.5000000000000 0 4 4 1 895.65726332763677 66.366937118235001 1375.0000000000000 0 4 4 1 903.12567644812862 68.922609715006203 1750.0000000000000 0 4 4 1 909.17768098592205 72.143778039502592 === 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 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: 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 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 2873.555110 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 15 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 | 2 | 2 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 914.32 K Uncertainty = 80.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 914.06555717430922 80.590998547224601 500 1 0 1 625 4 0 4 750 3 1 4 875 2 2 4 1000 2 2 4 1125 1 3 4 1250 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 914.06555717430922 80.590998547224601 possibilities: current fit 1 914.39261786057511 80.591362451785685 possibilities: 500.00000000000000 2 0 2 1 915.34097294323760 79.099181804048953 625.00000000000000 8 0 8 1 923.71322689983606 71.462752269592571 625.00000000000000 7 1 8 1 896.48345217940675 97.106735606377129 750.00000000000000 6 2 8 1 911.41295017466337 77.373071491086961 750.00000000000000 6 2 8 1 911.49424126814199 77.469046923818937 875.00000000000000 4 4 8 1 906.22413941207287 73.402094486232144 875.00000000000000 5 3 8 1 937.07423503656241 75.196481209219414 1000.0000000000000 4 4 8 1 929.73456102677505 78.997287223304426 1000.0000000000000 3 5 8 1 899.59126179362704 69.565919486852522 1125.0000000000000 2 6 8 1 913.53887118752016 75.223345262491165 1125.0000000000000 2 6 8 1 913.50765077484357 74.822291711311550 1250.0000000000000 0 8 8 1 897.64876512010733 65.939134196197102 1250.0000000000000 1 7 8 1 920.40271793781608 81.508075813645760 1500.0000000000000 0 4 4 1 908.38366090821330 72.546150663529545 1500.0000000000000 0 4 4 1 907.93003508420225 72.447249634896508 2000.0000000000000 0 2 2 1 912.46693722285954 76.983831676656024 562.50000000000000 4 0 4 1 919.82870755453166 73.777952097228891 687.50000000000000 3 1 4 1 902.30705962898446 84.925807787476629 812.50000000000000 2 2 4 1 893.48918639928786 77.348363305252747 937.50000000000000 2 2 4 1 918.61170787107437 74.191362466373448 1062.5000000000000 1 3 4 1 907.11198935923471 72.530866696909740 1187.5000000000000 0 4 4 1 894.32912322692061 64.995335222008521 1375.0000000000000 0 4 4 1 902.12459835759262 67.202096332532832 1750.0000000000000 0 4 4 1 907.13953542665718 69.955007058248754 === 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 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 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 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 3375.006220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 2939.247510 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 17 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 | 2 | 2 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 907.84 K Uncertainty = 72.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 908.12954156790113 72.749523204511448 500 1 0 1 625 4 0 4 750 3 1 4 875 2 2 4 1000 2 2 4 1125 1 3 4 1250 0 4 4 1500 0 4 4 2000 0 1 1 current fit 1 908.12954156790113 72.749523204511448 possibilities: current fit 1 907.90589261094078 73.058325137371753 possibilities: 500.00000000000000 2 0 2 1 909.10579507816101 71.521249236445712 625.00000000000000 8 0 8 1 917.69705256599161 65.574942636910947 625.00000000000000 7 1 8 1 882.72227993199999 81.338116070939392 750.00000000000000 6 2 8 1 903.09925284385281 68.162694885318842 750.00000000000000 6 2 8 1 903.21949759849622 68.410617714654535 875.00000000000000 4 4 8 1 900.13632827206311 65.943130161781880 875.00000000000000 5 3 8 1 930.00971820638324 65.866111485403550 1000.0000000000000 4 4 8 1 923.67595385485004 70.543826884045998 1000.0000000000000 3 5 8 1 896.95545499963339 65.145339524670291 1125.0000000000000 2 6 8 1 910.13663595643015 69.988667327907635 1125.0000000000000 2 6 8 1 909.76327657280024 69.972684756527812 1250.0000000000000 0 8 8 1 896.13084104944869 63.404933334979042 1250.0000000000000 1 7 8 1 915.69918296042351 74.947522439662336 1500.0000000000000 0 8 8 1 902.40475702276524 65.938301035498938 1500.0000000000000 0 8 8 1 902.19379198248475 65.949977393389261 2000.0000000000000 0 2 2 1 906.84775402212529 71.239014857209042 562.50000000000000 4 0 4 1 913.90496824766399 67.891349842547584 687.50000000000000 3 1 4 1 892.21471413347081 73.379411524653975 812.50000000000000 2 2 4 1 886.25822310573790 68.277672391086455 937.50000000000000 2 2 4 1 913.46905355342278 66.690028975699562 1062.5000000000000 1 3 4 1 904.78481283186647 67.682887667188140 1187.5000000000000 0 4 4 1 892.72619578828039 62.842517016443644 1375.0000000000000 0 4 4 1 900.12017040293256 64.911316390460826 1750.0000000000000 0 4 4 1 903.88987948818465 67.370023161353927 === 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 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 1187.5000000000000 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, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1187, 1187, 4 Adaptive temp step = 100 1187 Start running job (temp, id) 1187 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 5150.546440 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 3110.032910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1100 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 2740.509310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1200 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 2790.484790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1300 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 2186.294580 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out Collected 34 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 21 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 | 2 | 2 | 4 1125 | 1 | 3 | 4 1187 | 0 | 4 | 4 1250 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 893.09 K Uncertainty = 62.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 892.95838577658014 62.413223788972715 500 1 0 1 625 4 0 4 750 3 1 4 875 2 2 4 1000 2 2 4 1125 1 3 4 1187 0 4 4 1250 0 4 4 1500 0 4 4 2000 0 1 1 current fit 1 892.95838577658014 62.413223788972715 possibilities: current fit 1 893.15687563750953 62.462206576638252 possibilities: 500.00000000000000 2 0 2 1 893.56313307360824 62.203119984244985 625.00000000000000 8 0 8 1 902.08345658226835 56.764019720435165 625.00000000000000 7 1 8 1 860.56168973266631 66.249500480416913 750.00000000000000 6 2 8 1 886.33614918764783 57.271340132015027 750.00000000000000 6 2 8 1 886.48849282432957 57.100437754366610 875.00000000000000 4 4 8 1 887.88840498411582 56.574407890099202 875.00000000000000 5 3 8 1 914.66513242624762 54.975622653978569 1000.0000000000000 4 4 8 1 909.59461527821918 60.716203011142682 1000.0000000000000 3 5 8 1 887.43691998029840 58.278346600422651 1125.0000000000000 2 6 8 1 897.72737056393180 62.811116625557851 1125.0000000000000 2 6 8 1 897.41712383572167 62.517532604577866 1187.0000000000000 0 8 8 1 884.91694510921957 57.986345906565120 1187.0000000000000 1 7 8 1 899.20079389748457 64.708680028617039 1250.0000000000000 0 8 8 1 887.54891045497129 58.793204914830604 1250.0000000000000 0 8 8 1 887.01842978852630 58.629483631652136 1500.0000000000000 0 8 8 1 891.19658560227799 59.809094577921059 1500.0000000000000 0 8 8 1 891.06037873045284 59.811156744165501 2000.0000000000000 0 2 2 1 893.05313225188206 62.295782618902649 562.50000000000000 4 0 4 1 897.93316080674072 58.984416256472350 687.50000000000000 3 1 4 1 873.03062184753549 61.168247136036385 812.50000000000000 2 2 4 1 872.31487702747597 57.667911196514794 937.50000000000000 2 2 4 1 900.95111595189121 57.448473887254366 1062.5000000000000 1 3 4 1 893.76735944530492 60.318055498064425 1156.0000000000000 0 4 4 1 883.40292156363364 57.752142680741287 1218.5000000000000 0 4 4 1 885.92658320104044 58.091833784851431 1375.0000000000000 0 4 4 1 890.11042795800392 59.375080821248346 1750.0000000000000 0 4 4 1 892.08228378215404 60.422924806550135 === 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 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 1187.0000000000000 K next job: 8 MD duplicate(s) at 875.00000000000000 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, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1187, 1187, 4 Adaptive temp step = 100 1187 875, 875, 8 Adaptive temp step = 100 875 Start running job (temp, id) 875 1400 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3019.542690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1500 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 2874.158190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1600 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 2818.501470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1700 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3144.863600 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out Collected 38 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 22 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 5 | 3 | 8 1000 | 2 | 2 | 4 1125 | 1 | 3 | 4 1187 | 0 | 4 | 4 1250 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 914.10 K Uncertainty = 54.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 914.33274515533526 54.826037200154786 500 1 0 1 625 4 0 4 750 3 1 4 875 5 3 8 1000 2 2 4 1125 1 3 4 1187 0 4 4 1250 0 4 4 1500 0 4 4 2000 0 1 1 current fit 1 914.33274515533526 54.826037200154786 possibilities: current fit 1 914.40439646515563 54.654761018801864 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 -1.686926 0.128201 1002.244223 70.952006 -1042.367928 0.00000564 up 5.350e-05 P1 (1) 1000/2 -1.741240 0.126567 989.474718 69.836736 -1422.315018 0.00000049 up 1.340e-05 P1 (1) 1000/3 -1.767670 0.126451 988.564346 68.998869 -1403.009185 0.00000086 up 2.520e-06 P1 (1) 1000/4 -1.766267 0.126820 991.448332 69.013409 -1102.526744 0.00000072 up 1.250e-06 P1 (1) 1125/1 -1.665115 0.142222 1111.856525 71.728409 -1317.964986 0.00000157 up 3.810e-05 P1 (1) 1125/2 -1.664263 0.145939 1140.921430 71.707147 -929.253692 0.00000281 up 2.450e-05 P1 (1) 1125/3 -1.738011 0.143716 1123.539796 70.073611 -1383.347394 0.00000198 up 8.940e-07 P1 (1) 1125/4 -1.671318 0.143288 1120.192934 71.706728 -1279.442559 0.00000106 up 5.810e-05 P1 (1) 1187/1 -1.656710 0.150650 1177.749240 71.610753 -566.303090 0.00000286 up 3.190e-05 P1 (1) 1187/2 -1.645815 0.150698 1178.124480 71.666430 -467.585798 0.00000447 up 4.450e-05 P1 (1) 1187/3 -1.659064 0.153238 1197.982720 70.991070 -277.941445 0.00000695 up 4.030e-05 P1 (1) 1187/4 -1.654709 0.151138 1181.562000 71.377067 -471.004689 0.00000573 up 1.860e-05 P1 (1) 1250/1 -1.642206 0.160199 1252.402415 72.180728 -496.006790 0.00000385 up 5.210e-05 P1 (1) 1250/2 -1.635407 0.157591 1232.008075 72.069181 -627.755055 0.00000631 up 3.530e-05 P1 (1) 1250/3 -1.635077 0.158982 1242.886690 71.997675 -689.773423 0.00000700 up 3.460e-05 P1 (1) 1250/4 -1.643821 0.158491 1239.047465 72.350871 -921.846238 0.00000318 up 4.050e-05 P1 (1) 1500/1 -1.592842 0.193106 1509.655840 73.386657 -347.434446 0.00000379 up 6.050e-05 P1 (1) 1500/2 -1.593979 0.190270 1487.488040 72.984705 -155.667554 0.00000553 up 6.760e-05 P1 (1) 1500/3 -1.606519 0.190972 1492.971710 73.261930 -276.985677 -0.00000086 down 9.650e-05 P1 (1) 1500/4 -1.601259 0.192819 1507.417610 73.036925 -114.322624 0.00000212 up 5.600e-05 P1 (1) 2000/1 -1.518290 0.251646 1967.314675 75.523815 809.311800 0.00000634 up 1.690e-04 P1 (1) 500/1 -1.857385 0.064307 502.735834 64.358110 379.624351 -0.00000054 down 1.600e-06 P1 (1) 625/1 -1.835368 0.079538 621.811295 65.627161 -336.393718 -0.00000033 down 5.800e-07 P1 (1) 625/2 -1.836498 0.080317 627.901077 65.519229 -132.047005 -0.00000036 down 2.010e-07 P1 (1) 625/3 -1.834615 0.079968 625.175422 65.755494 -445.359684 -0.00000329 down 7.420e-07 P1 (1) 625/4 -1.834585 0.081379 636.199198 66.311068 -936.940605 -0.00000491 down 2.120e-06 P1 (1) 750/1 -1.796852 0.098232 767.956103 67.990750 -1527.122250 -0.00000554 down 6.700e-06 P1 (1) 750/2 -1.813706 0.096085 751.173206 66.860665 -859.688019 -0.00000231 down 4.450e-07 Pm (6) 750/3 -1.812523 0.096349 753.231479 67.088316 -1066.028486 -0.00000013 down 2.560e-07 P1 (1) 750/4 -1.813920 0.096146 751.648414 66.740110 -645.437823 0.00000016 up 1.470e-06 P1 (1) 875/1 -1.766087 0.112922 882.801123 68.683613 -1222.255834 0.00000081 up 3.120e-06 P1 (1) 875/2 -1.788792 0.111048 868.146442 68.045036 -1288.651030 -0.00000172 down 9.240e-07 P1 (1) 875/3 -1.742734 0.112249 877.536243 69.434152 -1267.075167 0.00000187 up 7.840e-06 P1 (1) 875/4 -1.791280 0.111320 870.277177 67.835718 -1028.571596 0.00000059 up 2.610e-07 P1 (1) 875/5 -1.789071 0.111494 871.637387 68.350907 -1436.155455 -0.00000163 down 1.680e-06 P1 (1) 875/6 -1.788577 0.111868 874.557804 68.216483 -1241.606693 -0.00000037 down 1.510e-06 P1 (1) 875/7 -1.789451 0.111415 871.019005 68.087924 -1224.527565 0.00000006 up 3.640e-06 P1 (1) 875/8 -1.785467 0.111494 871.634631 68.888670 -1836.748315 -0.00000636 down 4.290e-07 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/summary.out Collected 38 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 22 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 5 | 3 | 8 1000 | 2 | 2 | 4 1125 | 1 | 3 | 4 1187 | 0 | 4 | 4 1250 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 914.49 K Uncertainty = 55.26 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/179adf12-a8a7-4c57-92b9-0719024894c7/Ba2/Dir_lammps/cost_table.out Collected 80 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 38 Total log files (incl. subruns) = 80 Total wall time = 5:17:11 Total seconds = 19031 Total GPU hours = 5.29 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 914.4934724640062 STD_LMP = 55.26388374402238 SOLID (PBE present only): lammps_poteng_eV_per_atom = -1.78648235 PBE_energy_eV_per_atom = -1.79149261 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -1.77379347 PBE_energy_eV_per_atom = -1.77833728 DH_LMP_raw_PBE = 0.01268888 eV/atom DH_LMP_PBE = 0.01268888 eV/atom DH_PBE = 0.01315533 eV/atom Cp_solid_PBE = 1.91617861e-04 eV/atom/K Cp_liquid_PBE = 2.37810612e-04 eV/atom/K Cp_avg_PBE = 2.14714236e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.01315533 eV/atom MT_PBE = 948.11085048 K