==================================================================================================== 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/7eb97791-fcf1-4ae7-8197-078f827b9818/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 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 1105.746799 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3744.591150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 5775.559810 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 3802.465330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 6391.354280 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 4532.699090 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/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 = 8289.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8272.9396285290841 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 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 2464.116880 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/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 = 3019.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3018.7541480086134 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 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 1835.660840 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/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 = 2994.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 635.43862111999988 3007.5027074068316 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 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 1647.478990 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 1820.296010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 1722.388790 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 2220.549900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 2154.380970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 2119.361830 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/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 = 2378.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 750.95554278699990 2372.9019671335463 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 = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 1 Adaptive temp step = 100 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3019.409430 Converged! Now running full trajectory... Completed! ============================== 875, 875, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/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 = 904.16 K Uncertainty = 330.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 904.82071170553058 332.36133110002163 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 = 100 750, 750, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 2846.006810 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 = 2915.398550 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 = 3100.102510 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/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 = 1824.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 849.45298379999986 1826.2052172432147 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 = 100 750, 750, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3838.015540 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 = 3403.695500 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 = 3540.878730 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 13 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 | 3 | 1 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 992.54 K Uncertainty = 2760.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 992.53606400000001 2756.4907147120557 500 1 0 1 625 4 0 4 750 3 1 4 875 2 2 4 1000 3 1 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 = 100 750, 750, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1250, 1250, 1 Adaptive temp step = 100 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4908.816280 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 13 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 | 3 | 1 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 966.54 K Uncertainty = 2582.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 966.54136800000003 2586.4304580573212 500 1 0 1 625 4 0 4 750 3 1 4 875 2 2 4 1000 3 1 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 = 100 750, 750, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 1 Adaptive temp step = 100 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4556.219660 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 13 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 | 3 | 1 | 4 1125 | 0 | 1 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 950.10 K Uncertainty = 2028.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 950.10292799699994 2026.1753849683907 500 1 0 1 625 4 0 4 750 3 1 4 875 2 2 4 1000 3 1 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 = 100 750, 750, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4487.061740 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 = 4493.788020 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 = 4707.391300 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 2 | 2 | 4 1000 | 3 | 1 | 4 1125 | 1 | 3 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 955.12 K Uncertainty = 1699.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 955.11925237600008 1695.1679005794160 500 1 0 1 625 4 0 4 750 3 1 4 875 2 2 4 1000 3 1 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 = 100 750, 750, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4636.232100 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 = 4738.458380 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 = 4353.123420 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 13 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 | 3 | 1 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 973.10 K Uncertainty = 127.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 973.85112657328204 128.86159159273606 500 1 0 1 625 4 0 4 750 3 1 4 875 2 2 4 1000 3 1 4 1125 1 3 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 973.85112657328204 128.86159159273606 possibilities: current fit 1 974.51668677801672 128.97934022245846 possibilities: 500.00000000000000 2 0 2 1 970.92550697089086 118.61026791512867 625.00000000000000 8 0 8 1 971.47186368401424 95.758400204029599 625.00000000000000 7 1 8 1 1039.9698658913514 338.30583739405512 750.00000000000000 6 2 8 1 973.38842648525667 134.87440533105573 750.00000000000000 6 2 8 1 973.70237940890183 135.54944698101070 875.00000000000000 4 4 8 1 956.53956038632828 117.89870383693135 875.00000000000000 6 2 8 1 1023.3774049339921 122.73825742356023 1000.0000000000000 6 2 8 1 1065.8285556087669 243.05226706668054 1000.0000000000000 3 5 8 1 901.38697448507014 73.504722876874709 1125.0000000000000 2 6 8 1 952.76099419293132 92.252559163410666 1125.0000000000000 3 5 8 1 1018.8352241178661 173.00759871554297 1250.0000000000000 0 8 8 1 929.98809432559540 72.955910146761028 1250.0000000000000 1 7 8 1 964.84935875262113 101.14637302323773 1500.0000000000000 0 2 2 1 956.73445682994475 98.822465619237235 1500.0000000000000 0 2 2 1 957.22843499731823 99.525301375057268 2000.0000000000000 0 2 2 1 960.12490309779673 102.26525215543543 562.50000000000000 4 0 4 1 968.61165171897676 100.04762149381568 687.50000000000000 3 1 4 1 980.66705196961004 174.46464326431627 812.50000000000000 2 2 4 1 955.13541976898489 144.64489091731315 937.50000000000000 2 2 4 1 967.66757590097745 113.80229750245257 1062.5000000000000 2 2 4 1 997.10187118645956 139.19250684784626 1187.5000000000000 0 4 4 1 925.33528915988904 71.885443066648492 1375.0000000000000 0 4 4 1 935.87618888114173 75.261603021220111 1750.0000000000000 0 4 4 1 944.71676921799531 79.749361950926740 === 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 = 100 750, 750, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 1500, 1500, 2 Adaptive temp step = 100 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 2873.558990 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 14 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 | 3 | 1 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 957.55 K Uncertainty = 99.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 957.53652952263246 99.589292418258282 500 1 0 1 625 4 0 4 750 3 1 4 875 2 2 4 1000 3 1 4 1125 1 3 4 1250 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 957.53652952263246 99.589292418258282 possibilities: current fit 1 957.24225901319357 98.734664232704532 possibilities: 500.00000000000000 2 0 2 1 957.41827377124821 96.152666379503103 625.00000000000000 8 0 8 1 962.47291843226913 84.866750867526775 625.00000000000000 7 1 8 1 956.46389533543083 150.72965152177235 750.00000000000000 6 2 8 1 954.23303223267396 101.47495186447020 750.00000000000000 6 2 8 1 953.42844983821089 101.42235670727239 875.00000000000000 4 4 8 1 942.03099169592565 92.238620357771310 875.00000000000000 6 2 8 1 1005.9756948538313 93.344278430155470 1000.0000000000000 6 2 8 1 1012.6427182663912 125.90976937591510 1000.0000000000000 3 5 8 1 900.06964860259745 69.998297591368313 1125.0000000000000 2 6 8 1 946.47336359255064 82.851173190628572 1125.0000000000000 3 5 8 1 988.68422262519255 113.93624644491092 1250.0000000000000 0 8 8 1 927.71335833205330 70.474348922603554 1250.0000000000000 1 7 8 1 957.01657019327263 90.187774240439424 1500.0000000000000 0 4 4 1 943.68127506202518 81.305274032017593 1500.0000000000000 0 4 4 1 943.78431570312500 80.990000992498892 2000.0000000000000 0 2 2 1 951.37451217429896 89.999705046455873 562.50000000000000 4 0 4 1 959.13295202299969 87.054542864782277 687.50000000000000 3 1 4 1 949.98427611706791 116.37381490268891 812.50000000000000 2 2 4 1 932.90328850714241 102.02542735401745 937.50000000000000 2 2 4 1 953.93406916810204 90.434137579326730 1062.5000000000000 2 2 4 1 977.90193150333926 102.65006792696012 1187.5000000000000 0 4 4 1 923.31541240639115 69.664528943333480 1375.0000000000000 0 4 4 1 933.26399629065986 72.417935550839431 1750.0000000000000 0 4 4 1 941.17883269436390 76.516557313458136 === 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 2000.0000000000000 K 625, 625, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 2000, 2000, 2 Adaptive temp step = 100 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 4774.082290 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out Collected 29 folders Wrote phase_pred.csv Label counts: solid = 14 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 | 3 | 1 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 951.02 K Uncertainty = 89.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 951.46437819344101 89.450178321203893 500 1 0 1 625 4 0 4 750 3 1 4 875 2 2 4 1000 3 1 4 1125 1 3 4 1250 0 4 4 1500 0 2 2 2000 0 2 2 current fit 1 951.46437819344101 89.450178321203893 possibilities: current fit 1 950.94962356176745 90.015732043238671 possibilities: 500.00000000000000 2 0 2 1 951.97349778914440 87.385243851760322 625.00000000000000 8 0 8 1 958.75729727598412 79.776038595972665 625.00000000000000 7 1 8 1 937.37599196182623 115.75267999582981 750.00000000000000 6 2 8 1 946.15470524283171 89.017507620880352 750.00000000000000 6 2 8 1 945.88810386506816 89.340980206898081 875.00000000000000 4 4 8 1 936.39041844411895 82.839446554879828 875.00000000000000 6 2 8 1 999.29538722303971 83.492086313098852 1000.0000000000000 6 2 8 1 999.47099295936437 99.579151822395275 1000.0000000000000 3 5 8 1 898.91627078022236 67.889526807619106 1125.0000000000000 2 6 8 1 944.14298647718249 78.818484705970945 1125.0000000000000 3 5 8 1 980.25491650058439 98.779085611877264 1250.0000000000000 0 8 8 1 926.82952239953784 69.395808657119062 1250.0000000000000 1 7 8 1 954.20233352279024 85.009718717396296 1500.0000000000000 0 4 4 1 941.72998942904110 78.188705160356164 1500.0000000000000 0 4 4 1 941.72451711295957 78.333481020541726 2000.0000000000000 0 4 4 1 945.13984510363628 80.795551926463219 562.50000000000000 4 0 4 1 954.97726269449095 81.819502566000907 687.50000000000000 3 1 4 1 939.30638268779012 99.242724759130169 812.50000000000000 2 2 4 1 925.18514939063266 89.026442826588521 937.50000000000000 2 2 4 1 948.49782161849657 81.639756066486314 1062.5000000000000 2 2 4 1 970.59773141373364 90.930801061160608 1187.5000000000000 0 4 4 1 922.53429931773576 68.281074921514588 1375.0000000000000 0 4 4 1 932.45178901191207 70.999905097052903 1750.0000000000000 0 4 4 1 939.93526223206436 74.847909724737022 === 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 = 100 750, 750, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 1500, 1500, 4 Adaptive temp step = 100 Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 3375.003770 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 = 2939.239390 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out Collected 31 folders Wrote phase_pred.csv Label counts: solid = 14 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 | 3 | 1 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 941.20 K Uncertainty = 78.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 941.58027140124739 78.059979957585568 500 1 0 1 625 4 0 4 750 3 1 4 875 2 2 4 1000 3 1 4 1125 1 3 4 1250 0 4 4 1500 0 4 4 2000 0 2 2 current fit 1 941.58027140124739 78.059979957585568 possibilities: current fit 1 941.51484854810167 78.046967862054899 possibilities: 500.00000000000000 2 0 2 1 941.95930848288765 77.352490446838033 625.00000000000000 8 0 8 1 949.73971285197661 71.180227964362416 625.00000000000000 7 1 8 1 915.87996783511801 90.401719857468720 750.00000000000000 6 2 8 1 933.66377233577327 75.552417355838159 750.00000000000000 6 2 8 1 933.77527723955006 75.736964603620848 875.00000000000000 4 4 8 1 927.73477929820342 71.640669011669431 875.00000000000000 6 2 8 1 987.21620945630525 69.614317056323543 1000.0000000000000 6 2 8 1 983.41232080461975 79.947263438293788 1000.0000000000000 3 5 8 1 896.19774504933923 64.112910032380640 1125.0000000000000 2 6 8 1 939.12474121768594 72.250296278290307 1125.0000000000000 3 5 8 1 967.28288136688843 83.054963645165458 1250.0000000000000 0 8 8 1 924.38358188661471 66.485487656262578 1250.0000000000000 1 7 8 1 946.95178056701286 77.664853541469881 1500.0000000000000 0 8 8 1 932.19448719987736 68.941391810555459 1500.0000000000000 0 8 8 1 932.23626549129176 68.987145006109031 2000.0000000000000 0 4 4 1 938.83985058515509 74.342745820072977 562.50000000000000 4 0 4 1 946.18176724772991 73.260651975372440 687.50000000000000 3 1 4 1 923.98482425617283 81.732226094945986 812.50000000000000 2 2 4 1 914.10156364999432 75.498337896551973 937.50000000000000 2 2 4 1 940.98085045153914 70.803088970017996 1062.5000000000000 2 2 4 1 960.95362233961146 77.938304748419000 1187.5000000000000 0 4 4 1 920.45769638156060 65.325939075619928 1375.0000000000000 0 4 4 1 929.38565442346817 67.579335095124861 1750.0000000000000 0 4 4 1 935.86325862843603 70.709856576711786 === 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: 8 MD duplicate(s) at 1000.0000000000000 K 625, 625, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 1000, 1000, 8 Adaptive temp step = 100 Start running job (temp, id) 1000 1400 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3948.506940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1500 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3300.983940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1600 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3359.343400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1700 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3121.202760 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out Collected 35 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 18 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 | 6 | 2 | 8 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 983.66 K Uncertainty = 79.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 983.53687214988440 79.814415278571488 500 1 0 1 625 4 0 4 750 3 1 4 875 2 2 4 1000 6 2 8 1125 1 3 4 1250 0 4 4 1500 0 4 4 2000 0 2 2 current fit 1 983.53687214988440 79.814415278571488 possibilities: current fit 1 983.43390263881849 79.472002718515583 possibilities: 500.00000000000000 2 0 2 1 984.24512977186998 78.641316975228676 625.00000000000000 8 0 8 1 989.25680503359308 72.258325060937068 625.00000000000000 7 1 8 1 966.70599272475351 103.31283400816002 750.00000000000000 6 2 8 1 975.65749087719666 81.836705981082659 750.00000000000000 6 2 8 1 974.72339072172122 81.556518010517564 875.00000000000000 4 4 8 1 965.53172715509174 76.862699915625399 875.00000000000000 6 2 8 1 1017.4853938109295 70.819036032990823 1000.0000000000000 12 4 16 1 1040.1737134009877 81.810517601267833 1000.0000000000000 6 10 16 1 901.75162639689268 58.779480908652474 1125.0000000000000 2 6 8 1 974.80453942468819 71.135115091981177 1125.0000000000000 3 5 8 1 1002.4635841272627 82.276657645594980 1250.0000000000000 0 8 8 1 962.20085493605779 63.991280057109790 1250.0000000000000 1 7 8 1 984.11324378778966 75.692192407250261 1500.0000000000000 0 8 8 1 971.14183376917288 66.323426043414742 1500.0000000000000 0 8 8 1 971.20648409229534 66.842776650029791 2000.0000000000000 0 4 4 1 979.05460614989295 73.867129080442510 562.50000000000000 4 0 4 1 986.67565036254643 74.166725822431275 687.50000000000000 3 1 4 1 969.47449675773100 90.353932654333818 812.50000000000000 2 2 4 1 955.72187217585815 83.386444007782728 937.50000000000000 2 2 4 1 976.37789706943943 73.795824964957646 1062.5000000000000 2 2 4 1 994.89059045664294 77.772051237107817 1187.5000000000000 0 4 4 1 958.08501144055128 63.491401672872556 1375.0000000000000 0 4 4 1 967.77329472265990 65.538785850639712 1750.0000000000000 0 4 4 1 974.55410936507838 68.365980583303411 === 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 = 100 750, 750, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 1187, 1187, 4 Adaptive temp step = 100 Start running job (temp, id) 1187 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 5150.545150 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 3110.032300 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 = 2740.508560 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 = 2790.485210 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 = 2186.299580 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out Collected 39 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 22 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 | 6 | 2 | 8 1125 | 1 | 3 | 4 1187 | 0 | 4 | 4 1250 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 958.14 K Uncertainty = 63.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 957.79116272368594 63.846962905499531 500 1 0 1 625 4 0 4 750 3 1 4 875 2 2 4 1000 6 2 8 1125 1 3 4 1187 0 4 4 1250 0 4 4 1500 0 4 4 2000 0 2 2 current fit 1 957.79116272368594 63.846962905499531 possibilities: current fit 1 957.95567609576915 63.648353938566160 possibilities: 500.00000000000000 2 0 2 1 958.53869736624063 63.040519343508599 625.00000000000000 8 0 8 1 964.51474953342040 59.104531701099027 625.00000000000000 7 1 8 1 927.04005474547523 74.569368245169741 750.00000000000000 6 2 8 1 946.11827036919760 62.761531411598476 750.00000000000000 6 2 8 1 946.14064898982747 62.685388588035067 875.00000000000000 4 4 8 1 942.31305307814512 60.452572386650978 875.00000000000000 6 2 8 1 990.85666595890268 53.914909857928144 1000.0000000000000 12 4 16 1 1008.2869305899146 58.190587868147318 1000.0000000000000 6 10 16 1 896.29840073353455 53.928993279373834 1125.0000000000000 2 6 8 1 956.03169279393876 60.786952024896209 1125.0000000000000 3 5 8 1 975.29022850379636 65.887866179352329 1187.0000000000000 0 8 8 1 944.90704578091754 56.988751441886784 1187.0000000000000 1 7 8 1 959.79973235270461 62.520499549619487 1250.0000000000000 0 8 8 1 948.40448255644753 57.392008526721433 1250.0000000000000 0 8 8 1 948.16162781610478 57.216919972988372 1500.0000000000000 0 8 8 1 954.23630945708840 59.109248867823517 1500.0000000000000 0 8 8 1 954.32925734432388 58.786196520460862 2000.0000000000000 0 4 4 1 957.28633707163453 61.935748708996861 562.50000000000000 4 0 4 1 961.44052963234935 60.476723594197686 687.50000000000000 3 1 4 1 936.35994543674008 67.786883081891759 812.50000000000000 2 2 4 1 929.69897401380172 64.061904367350664 937.50000000000000 2 2 4 1 954.12219608820658 58.667126267966928 1062.5000000000000 2 2 4 1 971.02698240754103 62.180359345841424 1156.0000000000000 0 4 4 1 942.93639116044801 56.590083145209157 1218.5000000000000 0 4 4 1 946.79529384881005 56.931371684586161 1375.0000000000000 0 4 4 1 952.11790329670873 58.209470474514866 1750.0000000000000 0 4 4 1 956.17072451419097 59.881686577033236 === 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 = 100 750, 750, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1187, 1187, 4 Adaptive temp step = 100 875, 875, 8 Adaptive temp step = 100 Start running job (temp, id) 875 1400 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3019.542100 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 = 2874.157720 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 = 2818.501020 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 = 3144.858350 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out Collected 43 folders Wrote phase_pred.csv Label counts: solid = 20 liquid = 23 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 | 6 | 2 | 8 1125 | 1 | 3 | 4 1187 | 0 | 4 | 4 1250 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 967.20 K Uncertainty = 57.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 967.03883285944391 57.299141416181989 500 1 0 1 625 4 0 4 750 3 1 4 875 5 3 8 1000 6 2 8 1125 1 3 4 1187 0 4 4 1250 0 4 4 1500 0 4 4 2000 0 2 2 current fit 1 967.03883285944391 57.299141416181989 possibilities: current fit 1 967.27557708820234 57.461322963150330 possibilities: 500.00000000000000 2 0 2 1 967.64428977076261 57.042601549294744 625.00000000000000 8 0 8 1 971.06560569645819 54.147389305777956 625.00000000000000 7 1 8 1 944.93310446484520 70.444704408474209 750.00000000000000 6 2 8 1 956.54407283989337 58.468718598631625 750.00000000000000 6 2 8 1 956.87694077299091 58.475685959517037 875.00000000000000 10 6 16 1 960.68977252515901 51.976447029664961 875.00000000000000 12 4 16 1 993.40885986330477 48.921174323586406 1000.0000000000000 12 4 16 1 1009.5653420692025 55.327906015011685 1000.0000000000000 7 9 16 1 926.74775616489273 47.908690350605603 1125.0000000000000 2 6 8 1 965.13663134617661 54.588888867996140 1125.0000000000000 3 5 8 1 982.79829743694495 59.987342216853669 1187.0000000000000 0 8 8 1 954.18941981802107 50.358225307228118 1187.0000000000000 1 7 8 1 968.77821076982138 56.158060942369872 1250.0000000000000 0 8 8 1 957.31478766835403 50.854677724504377 1250.0000000000000 0 8 8 1 956.99329157806631 50.893523211144867 1500.0000000000000 0 8 8 1 962.08283336740988 52.672876522611247 1500.0000000000000 0 8 8 1 962.60710141899926 52.420210271551355 2000.0000000000000 0 4 4 1 965.88196526394472 55.731696141995187 562.50000000000000 4 0 4 1 968.89546581764000 55.240555660418885 687.50000000000000 3 1 4 1 950.48539841186505 63.871619397498371 812.50000000000000 2 2 4 1 943.65846653872336 59.526838535296385 937.50000000000000 2 2 4 1 962.58200672029182 53.671167452328284 1062.5000000000000 2 2 4 1 977.76825176817488 56.678828493738898 1156.0000000000000 0 4 4 1 952.33128427493227 50.096035366700853 1218.5000000000000 0 4 4 1 955.65472637846949 50.414345544342289 1375.0000000000000 0 4 4 1 960.69417310535448 51.726194384505710 1750.0000000000000 0 4 4 1 964.54176458730240 53.789794523519468 === 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: 4 MD duplicate(s) at 1156.0000000000000 K 625, 625, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1187, 1187, 4 Adaptive temp step = 100 1156, 1156, 4 Adaptive temp step = 100 Start running job (temp, id) 1156 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4547.020910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1156 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4398.276520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1156 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4815.483900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1156 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4277.334500 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out Collected 47 folders Wrote phase_pred.csv Label counts: solid = 20 liquid = 27 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 | 6 | 2 | 8 1125 | 1 | 3 | 4 1156 | 0 | 4 | 4 1187 | 0 | 4 | 4 1250 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 952.04 K Uncertainty = 50.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 952.23173875580903 50.053272602139195 500 1 0 1 625 4 0 4 750 3 1 4 875 5 3 8 1000 6 2 8 1125 1 3 4 1156 0 4 4 1187 0 4 4 1250 0 4 4 1500 0 4 4 2000 0 2 2 current fit 1 952.23173875580903 50.053272602139195 possibilities: current fit 1 952.12971716524919 50.023527152477882 possibilities: 500.00000000000000 2 0 2 1 952.09280664880100 50.093919351550142 625.00000000000000 8 0 8 1 955.66494592761171 47.422542792700249 625.00000000000000 7 1 8 1 923.07296595130026 59.190940327852658 750.00000000000000 6 2 8 1 940.28313159161974 50.361017815254513 750.00000000000000 6 2 8 1 940.38747938183337 50.215581641637364 875.00000000000000 10 6 16 1 946.88681525377353 44.363524014779223 875.00000000000000 12 4 16 1 977.65797903532848 40.922611536467492 1000.0000000000000 12 4 16 1 992.25998981260136 46.043537612601177 1000.0000000000000 7 9 16 1 921.06271917575043 44.219556828401579 1125.0000000000000 2 6 8 1 952.81636996086354 49.090440303504671 1125.0000000000000 3 5 8 1 966.08041310235114 52.507924038775634 1156.0000000000000 0 8 8 1 943.19290163644257 45.899614723049076 1156.0000000000000 1 7 8 1 953.76916865975227 49.738754774987960 1187.0000000000000 0 8 8 1 944.51347350275591 46.229412438069708 1187.0000000000000 0 8 8 1 944.81518810895261 46.134770090354380 1250.0000000000000 0 8 8 1 947.07083901512442 46.578732171405839 1250.0000000000000 0 8 8 1 947.21135556924412 46.474792677768242 1500.0000000000000 0 8 8 1 950.74949215522645 47.600321038143832 1500.0000000000000 0 8 8 1 950.67226711989065 47.557475009485934 2000.0000000000000 0 4 4 1 951.84304607105105 49.578978654430756 562.50000000000000 4 0 4 1 954.05244670868308 48.732454705498895 687.50000000000000 3 1 4 1 931.82352040123919 54.220487024563127 812.50000000000000 2 2 4 1 927.88664521903559 51.003902505360990 937.50000000000000 2 2 4 1 949.60944456529319 46.849315685512494 1062.5000000000000 2 2 4 1 963.28946156663244 49.751216797235088 1140.5000000000000 0 4 4 1 942.17361071854202 45.992740039158235 1171.5000000000000 0 4 4 1 944.02578671139474 46.070948427798825 1218.5000000000000 0 4 4 1 946.07097353798258 46.308221567981967 1375.0000000000000 0 4 4 1 949.64699175988142 47.083069889849142 1750.0000000000000 0 4 4 1 951.72570277128057 48.394617829454219 === 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 1156.0000000000000 K next job: 16 MD duplicate(s) at 875.00000000000000 K 625, 625, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1156, 1156, 4 Adaptive temp step = 100 875, 875, 16 Adaptive temp step = 100 Start running job (temp, id) 875 1800 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3424.160300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1900 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3398.095550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 2000 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3468.910690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 2100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3452.476030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 2200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3359.612170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 2300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3510.218630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 2400 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3659.366850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 2500 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3488.426450 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out Collected 55 folders Wrote phase_pred.csv Label counts: solid = 26 liquid = 29 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 11 | 5 | 16 1000 | 6 | 2 | 8 1125 | 1 | 3 | 4 1156 | 0 | 4 | 4 1187 | 0 | 4 | 4 1250 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 962.54 K Uncertainty = 42.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 962.51149251312927 42.555035714954549 500 1 0 1 625 4 0 4 750 3 1 4 875 11 5 16 1000 6 2 8 1125 1 3 4 1156 0 4 4 1187 0 4 4 1250 0 4 4 1500 0 4 4 2000 0 2 2 current fit 1 962.51149251312927 42.555035714954549 possibilities: current fit 1 962.64113284343352 42.494368703277487 possibilities: 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 -1.678840 0.124745 975.229641 71.016944 -864.041749 0.00000718 up 3.360e-05 P1 (1) 1000/2 -1.736353 0.128250 1002.631826 69.880534 -1464.269325 0.00000128 up 1.660e-06 P1 (1) 1000/3 -1.765921 0.126298 987.369035 69.003618 -1426.144234 0.00000123 up 2.190e-06 P1 (1) 1000/4 -1.766089 0.126779 991.129691 69.013228 -1098.006864 0.00000076 up 1.280e-06 P1 (1) 1000/5 -1.685111 0.127112 993.730508 71.112372 -924.449277 0.00000351 up 3.770e-05 P1 (1) 1000/6 -1.765167 0.127994 1000.631589 69.387872 -1501.654210 -0.00000283 down 1.240e-06 P1 (1) 1000/7 -1.764884 0.127550 997.156192 69.463309 -1752.586330 -0.00000458 down 1.970e-06 P1 (1) 1000/8 -1.764391 0.126489 988.859347 69.029870 -1399.425190 0.00000042 up 7.560e-07 P2_1 (4) 1125/1 -1.663020 0.141970 1109.886425 71.837473 -1158.259405 0.00000203 up 4.150e-05 P1 (1) 1125/2 -1.673153 0.145635 1138.537631 71.705675 -1239.802376 0.00000067 up 4.600e-05 P1 (1) 1125/3 -1.741538 0.144409 1128.959600 70.054184 -1419.440580 0.00000115 up 9.030e-07 P1 (1) 1125/4 -1.653838 0.141886 1109.233100 71.991004 -1365.391428 0.00000449 up 4.510e-05 P1 (1) 1156/1 -1.655201 0.147991 1156.962350 71.712603 -854.210459 0.00000658 up 1.720e-05 P1 (1) 1156/2 -1.714335 0.150282 1174.870735 71.058285 -1604.378267 -0.00000217 down 9.300e-06 P1 (1) 1156/3 -1.652575 0.146733 1147.122530 71.730955 -609.588552 0.00000368 up 2.800e-05 P1 (1) 1156/4 -1.650922 0.147010 1149.290390 71.641654 -830.701552 0.00000542 up 5.770e-05 P1 (1) 1187/1 -1.645887 0.152052 1188.705095 71.579586 -890.503934 0.00000531 up 4.170e-05 P1 (1) 1187/2 -1.644959 0.150113 1173.552060 71.659702 -730.830514 0.00000442 up 4.180e-05 P1 (1) 1187/3 -1.648998 0.152223 1190.045575 71.052199 -227.658146 0.00000919 up 4.140e-05 P1 (1) 1187/4 -1.658928 0.152747 1194.139215 71.479542 -513.037051 0.00000509 up 4.640e-05 P1 (1) 1250/1 -1.636733 0.158017 1235.344020 72.325137 -973.581065 0.00000429 up 5.070e-05 P1 (1) 1250/2 -1.646826 0.159508 1246.999405 72.082215 -911.336561 0.00000439 up 6.260e-05 P1 (1) 1250/3 -1.630935 0.159530 1247.168295 72.070371 -190.770694 0.00000771 up 5.270e-05 P1 (1) 1250/4 -1.631074 0.158890 1242.162545 72.458356 -861.130099 0.00000630 up 5.550e-05 P1 (1) 1500/1 -1.592765 0.191198 1494.745865 73.589248 -449.297895 0.00000274 up 7.070e-05 P1 (1) 1500/2 -1.594835 0.191442 1496.648630 73.322584 -179.388635 0.00000435 up 8.140e-05 P1 (1) 1500/3 -1.586134 0.189891 1484.520825 73.171269 -111.477184 0.00000319 up 8.790e-05 P1 (1) 1500/4 -1.597537 0.190211 1487.028750 73.075770 -220.937451 0.00000354 up 7.270e-05 P1 (1) 2000/1 -1.510914 0.254503 1989.650130 75.605843 1116.235260 0.00000595 up 2.170e-04 P1 (1) 2000/2 -1.519006 0.255197 1995.068205 75.430344 888.787660 0.00000584 up 1.000e-04 P1 (1) 500/1 -1.857385 0.064307 502.735844 64.358109 379.625403 -0.00000054 down 1.600e-06 P1 (1) 625/1 -1.835370 0.079539 621.816890 65.627168 -336.621320 -0.00000033 down 5.790e-07 P1 (1) 625/2 -1.836498 0.080317 627.900958 65.519230 -132.041792 -0.00000036 down 2.010e-07 P1 (1) 625/3 -1.834608 0.079967 625.159954 65.755603 -445.819610 -0.00000329 down 7.450e-07 P1 (1) 625/4 -1.834602 0.081341 635.908050 66.310706 -933.475899 -0.00000492 down 2.120e-06 P1 (1) 750/1 -1.796919 0.098191 767.638444 67.990447 -1532.106359 -0.00000555 down 6.740e-06 P1 (1) 750/2 -1.813708 0.096086 751.175484 66.860559 -859.664946 -0.00000232 down 4.440e-07 P1 (1) 750/3 -1.812568 0.096342 753.179722 67.089266 -1062.198792 -0.00000014 down 2.120e-07 P1 (1) 750/4 -1.813922 0.096147 751.658045 66.740123 -645.436843 0.00000016 up 1.470e-06 P1 (1) 875/1 -1.763084 0.112043 875.923097 68.686414 -1288.056783 0.00000155 up 3.950e-06 P1 (1) 875/10 -1.791413 0.112026 875.792350 68.032998 -1304.866285 0.00000013 up 5.440e-07 P1 (1) 875/11 -1.786599 0.111973 875.377241 68.456776 -1528.209975 -0.00000340 down 9.960e-08 P1 (1) 875/12 -1.786480 0.111190 869.257272 68.389728 -1323.336595 -0.00000337 down 2.400e-07 P1 (1) 875/13 -1.790492 0.111321 870.281105 68.003836 -1166.778149 -0.00000023 down 4.220e-07 P1 (1) 875/14 -1.773727 0.113878 890.273621 69.093816 -1841.057710 -0.00000346 down 6.310e-06 P1 (1) 875/15 -1.789958 0.112639 880.585752 68.060889 -1232.485324 -0.00000094 down 2.930e-06 P1 (1) 875/16 -1.787930 0.111950 875.201104 68.044741 -1141.972635 -0.00000123 down 6.690e-07 P1 (1) 875/2 -1.788790 0.111039 868.077695 68.044874 -1287.933730 -0.00000172 down 9.260e-07 P1 (1) 875/3 -1.740788 0.112484 879.376147 69.430787 -1202.475537 0.00000238 up 7.470e-06 P1 (1) 875/4 -1.791275 0.111318 870.261149 67.835712 -1028.276183 0.00000059 up 2.600e-07 P1 (1) 875/5 -1.789245 0.111534 871.946141 68.349475 -1439.151265 -0.00000166 down 1.630e-06 P1 (1) 875/6 -1.788501 0.112045 875.944435 68.214280 -1265.671763 -0.00000035 down 1.460e-06 P1 (1) 875/7 -1.789521 0.111444 871.243560 68.088168 -1222.009750 0.00000004 up 3.660e-06 P1 (1) 875/8 -1.785956 0.111774 873.822161 68.886007 -1845.674170 -0.00000645 down 2.420e-07 P1 (1) 875/9 -1.770524 0.113532 887.563706 68.940711 -1553.742860 -0.00000118 down 6.370e-06 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out Collected 55 folders Wrote phase_pred.csv Label counts: solid = 26 liquid = 29 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 11 | 5 | 16 1000 | 6 | 2 | 8 1125 | 1 | 3 | 4 1156 | 0 | 4 | 4 1187 | 0 | 4 | 4 1250 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 962.64 K Uncertainty = 42.44 K ==================================== 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 -1.678840 0.124745 975.229641 71.016944 -864.041749 0.00000718 up 3.360e-05 P1 (1) 1000/2 -1.736353 0.128250 1002.631826 69.880534 -1464.269325 0.00000128 up 1.660e-06 P1 (1) 1000/3 -1.765921 0.126298 987.369035 69.003618 -1426.144234 0.00000123 up 2.190e-06 P1 (1) 1000/4 -1.766089 0.126779 991.129691 69.013228 -1098.006864 0.00000076 up 1.280e-06 P1 (1) 1000/5 -1.685111 0.127112 993.730508 71.112372 -924.449277 0.00000351 up 3.770e-05 P1 (1) 1000/6 -1.765167 0.127994 1000.631589 69.387872 -1501.654210 -0.00000283 down 1.240e-06 P1 (1) 1000/7 -1.764884 0.127550 997.156192 69.463309 -1752.586330 -0.00000458 down 1.970e-06 P1 (1) 1000/8 -1.764391 0.126489 988.859347 69.029870 -1399.425190 0.00000042 up 7.560e-07 P2_1 (4) 1125/1 -1.663020 0.141970 1109.886425 71.837473 -1158.259405 0.00000203 up 4.150e-05 P1 (1) 1125/2 -1.673153 0.145635 1138.537631 71.705675 -1239.802376 0.00000067 up 4.600e-05 P1 (1) 1125/3 -1.741538 0.144409 1128.959600 70.054184 -1419.440580 0.00000115 up 9.030e-07 P1 (1) 1125/4 -1.653838 0.141886 1109.233100 71.991004 -1365.391428 0.00000449 up 4.510e-05 P1 (1) 1156/1 -1.655201 0.147991 1156.962350 71.712603 -854.210459 0.00000658 up 1.720e-05 P1 (1) 1156/2 -1.714335 0.150282 1174.870735 71.058285 -1604.378267 -0.00000217 down 9.300e-06 P1 (1) 1156/3 -1.652575 0.146733 1147.122530 71.730955 -609.588552 0.00000368 up 2.800e-05 P1 (1) 1156/4 -1.650922 0.147010 1149.290390 71.641654 -830.701552 0.00000542 up 5.770e-05 P1 (1) 1187/1 -1.645887 0.152052 1188.705095 71.579586 -890.503934 0.00000531 up 4.170e-05 P1 (1) 1187/2 -1.644959 0.150113 1173.552060 71.659702 -730.830514 0.00000442 up 4.180e-05 P1 (1) 1187/3 -1.648998 0.152223 1190.045575 71.052199 -227.658146 0.00000919 up 4.140e-05 P1 (1) 1187/4 -1.658928 0.152747 1194.139215 71.479542 -513.037051 0.00000509 up 4.640e-05 P1 (1) 1250/1 -1.636733 0.158017 1235.344020 72.325137 -973.581065 0.00000429 up 5.070e-05 P1 (1) 1250/2 -1.646826 0.159508 1246.999405 72.082215 -911.336561 0.00000439 up 6.260e-05 P1 (1) 1250/3 -1.630935 0.159530 1247.168295 72.070371 -190.770694 0.00000771 up 5.270e-05 P1 (1) 1250/4 -1.631074 0.158890 1242.162545 72.458356 -861.130099 0.00000630 up 5.550e-05 P1 (1) 1500/1 -1.592765 0.191198 1494.745865 73.589248 -449.297895 0.00000274 up 7.070e-05 P1 (1) 1500/2 -1.594835 0.191442 1496.648630 73.322584 -179.388635 0.00000435 up 8.140e-05 P1 (1) 1500/3 -1.586134 0.189891 1484.520825 73.171269 -111.477184 0.00000319 up 8.790e-05 P1 (1) 1500/4 -1.597537 0.190211 1487.028750 73.075770 -220.937451 0.00000354 up 7.270e-05 P1 (1) 2000/1 -1.510914 0.254503 1989.650130 75.605843 1116.235260 0.00000595 up 2.170e-04 P1 (1) 2000/2 -1.519006 0.255197 1995.068205 75.430344 888.787660 0.00000584 up 1.000e-04 P1 (1) 500/1 -1.857385 0.064307 502.735844 64.358109 379.625403 -0.00000054 down 1.600e-06 P1 (1) 625/1 -1.835370 0.079539 621.816890 65.627168 -336.621320 -0.00000033 down 5.790e-07 P1 (1) 625/2 -1.836498 0.080317 627.900958 65.519230 -132.041792 -0.00000036 down 2.010e-07 P1 (1) 625/3 -1.834608 0.079967 625.159954 65.755603 -445.819610 -0.00000329 down 7.450e-07 P1 (1) 625/4 -1.834602 0.081341 635.908050 66.310706 -933.475899 -0.00000492 down 2.120e-06 P1 (1) 750/1 -1.796919 0.098191 767.638444 67.990447 -1532.106359 -0.00000555 down 6.740e-06 P1 (1) 750/2 -1.813708 0.096086 751.175484 66.860559 -859.664946 -0.00000232 down 4.440e-07 P1 (1) 750/3 -1.812568 0.096342 753.179722 67.089266 -1062.198792 -0.00000014 down 2.120e-07 P1 (1) 750/4 -1.813922 0.096147 751.658045 66.740123 -645.436843 0.00000016 up 1.470e-06 P1 (1) 875/1 -1.763084 0.112043 875.923097 68.686414 -1288.056783 0.00000155 up 3.950e-06 P1 (1) 875/10 -1.791413 0.112026 875.792350 68.032998 -1304.866285 0.00000013 up 5.440e-07 P1 (1) 875/11 -1.786599 0.111973 875.377241 68.456776 -1528.209975 -0.00000340 down 9.960e-08 P1 (1) 875/12 -1.786480 0.111190 869.257272 68.389728 -1323.336595 -0.00000337 down 2.400e-07 P1 (1) 875/13 -1.790492 0.111321 870.281105 68.003836 -1166.778149 -0.00000023 down 4.220e-07 P1 (1) 875/14 -1.773727 0.113878 890.273621 69.093816 -1841.057710 -0.00000346 down 6.310e-06 P1 (1) 875/15 -1.789958 0.112639 880.585752 68.060889 -1232.485324 -0.00000094 down 2.930e-06 P1 (1) 875/16 -1.787930 0.111950 875.201104 68.044741 -1141.972635 -0.00000123 down 6.690e-07 P1 (1) 875/2 -1.788790 0.111039 868.077695 68.044874 -1287.933730 -0.00000172 down 9.260e-07 P1 (1) 875/3 -1.740788 0.112484 879.376147 69.430787 -1202.475537 0.00000238 up 7.470e-06 P1 (1) 875/4 -1.791275 0.111318 870.261149 67.835712 -1028.276183 0.00000059 up 2.600e-07 P1 (1) 875/5 -1.789245 0.111534 871.946141 68.349475 -1439.151265 -0.00000166 down 1.630e-06 P1 (1) 875/6 -1.788501 0.112045 875.944435 68.214280 -1265.671763 -0.00000035 down 1.460e-06 P1 (1) 875/7 -1.789521 0.111444 871.243560 68.088168 -1222.009750 0.00000004 up 3.660e-06 P1 (1) 875/8 -1.785956 0.111774 873.822161 68.886007 -1845.674170 -0.00000645 down 2.420e-07 P1 (1) 875/9 -1.770524 0.113532 887.563706 68.940711 -1553.742860 -0.00000118 down 6.370e-06 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/summary.out Collected 55 folders Wrote phase_pred.csv Label counts: solid = 26 liquid = 29 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 11 | 5 | 16 1000 | 6 | 2 | 8 1125 | 1 | 3 | 4 1156 | 0 | 4 | 4 1187 | 0 | 4 | 4 1250 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 962.71 K Uncertainty = 42.59 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/7eb97791-fcf1-4ae7-8197-078f827b9818/Ba2/Dir_lammps/cost_table.out Collected 113 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 55 Total log files (incl. subruns) = 113 Total wall time = 4:59:11 Total seconds = 17951 Total GPU hours = 4.99 ====================================