==================================================================================================== 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/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 1105.746920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3744.591260 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 5775.560310 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 3802.461610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 8484.093300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 6391.356320 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 4532.696420 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 8273.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8251.6720198689527 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 = 2464.116600 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 3019.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3019.4541125597884 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 = 1835.660650 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 3003.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 635.43862111999988 3004.4367748085983 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 = 1647.479100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 1820.296430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 1722.388890 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 = 2220.549810 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2154.380330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2119.362490 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 2368.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 750.95554278699990 2383.6020766639626 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 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3019.409340 Converged! Now running full trajectory... Completed! ============================== 875, 875, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 905.06 K Uncertainty = 333.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 906.43810331528346 334.44764549105707 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 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2846.007610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2915.399020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3100.102480 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/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 1819.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 849.45298379999986 1822.8797257270487 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 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3838.015500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3403.695520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3540.878030 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/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 2753.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 992.53606400000001 2753.5265238663524 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 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4908.815920 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 2576.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 966.54136800000003 2580.8704623044105 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 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4556.219350 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 2020.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 950.10292799699994 2027.3023597137076 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 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4487.062270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4493.785730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4707.394180 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/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 1697.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 955.11925237600008 1701.5645797839620 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 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4636.231360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4738.460150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4353.120260 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/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 973.40 K Uncertainty = 127.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 973.82478731750336 128.89765183966503 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 1 973.82478731750336 128.89765183966503 possibilities: current fit 1 973.51746704808386 127.02149888678628 possibilities: 500.00000000000000 2 0 2 1 970.52919972065240 116.94273490645804 625.00000000000000 8 0 8 1 971.59574413648033 95.801065423942077 625.00000000000000 7 1 8 1 1041.8707168860215 341.25874821190166 750.00000000000000 6 2 8 1 973.41433172703887 134.37022435043866 750.00000000000000 6 2 8 1 972.84585620354653 134.92346769014483 875.00000000000000 4 4 8 1 957.10159401344731 118.46314386952527 875.00000000000000 6 2 8 1 1023.9378118043036 123.48554039529294 1000.0000000000000 6 2 8 1 1066.4751018555125 243.64840735152083 1000.0000000000000 3 5 8 1 901.59927891748441 73.469714159701155 1125.0000000000000 2 6 8 1 952.57546492425354 91.659880047612816 1125.0000000000000 3 5 8 1 1018.3382254839510 172.84833307828612 1250.0000000000000 0 8 8 1 930.03291368977000 73.154018467185068 1250.0000000000000 1 7 8 1 964.86210435107921 100.62430207829638 1500.0000000000000 0 2 2 1 956.61380937706917 99.050209336971747 1500.0000000000000 0 2 2 1 957.60156822590420 99.358749570142493 2000.0000000000000 0 2 2 1 960.25494608096631 102.59198312988720 562.50000000000000 4 0 4 1 969.00990294892756 99.667853697352015 687.50000000000000 3 1 4 1 980.88017769076635 174.29139232112740 812.50000000000000 2 2 4 1 954.89174580459235 144.76517427455704 937.50000000000000 2 2 4 1 966.77269933387788 113.42541243660888 1062.5000000000000 2 2 4 1 996.70506412965221 137.81251908746583 1187.5000000000000 0 4 4 1 925.43141638862539 72.135545207651745 1375.0000000000000 0 4 4 1 936.04922851089532 75.102517614533781 1750.0000000000000 0 4 4 1 944.25723657313733 79.690380837409819 === 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 ... ============================== Iteration 1 Current scale = 1.01 Pressure = 2873.561230 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 957.26 K Uncertainty = 99.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 957.55965183491628 99.446079263545272 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 1 957.55965183491628 99.446079263545272 possibilities: current fit 1 957.39093301255639 99.912764935405846 possibilities: 500.00000000000000 2 0 2 1 956.87240948391866 96.176391706495764 625.00000000000000 8 0 8 1 962.68286126959470 84.876181353746261 625.00000000000000 7 1 8 1 955.36417949115526 150.37713816646462 750.00000000000000 6 2 8 1 953.11569649875878 100.10547411934404 750.00000000000000 6 2 8 1 953.35529480566697 100.78165255769566 875.00000000000000 4 4 8 1 941.75284657806367 92.104811550237613 875.00000000000000 6 2 8 1 1005.7457186164384 93.099617301183230 1000.0000000000000 6 2 8 1 1012.2240491547747 124.49621478603144 1000.0000000000000 3 5 8 1 899.56813647891397 69.903952342858801 1125.0000000000000 2 6 8 1 946.56458573727548 82.684668408020187 1125.0000000000000 3 5 8 1 989.41763483666693 115.71113977121156 1250.0000000000000 0 8 8 1 927.68128026152135 70.415239612371820 1250.0000000000000 1 7 8 1 956.85717429116426 89.666204933872663 1500.0000000000000 0 4 4 1 943.62322586509640 81.169207104375602 1500.0000000000000 0 4 4 1 943.25958608679537 81.132294918435917 2000.0000000000000 0 2 2 1 951.74157370662556 89.987111377201444 562.50000000000000 4 0 4 1 959.77703617781060 87.661129857347944 687.50000000000000 3 1 4 1 950.13672884831431 115.39652661466873 812.50000000000000 2 2 4 1 932.41239991244640 102.04663815868415 937.50000000000000 2 2 4 1 954.17998484928933 90.279801494638164 1062.5000000000000 2 2 4 1 978.19004735864428 103.30557233580228 1187.5000000000000 0 4 4 1 923.63872245572043 69.692117931459208 1375.0000000000000 0 4 4 1 933.55660111824284 72.413504224516757 1750.0000000000000 0 4 4 1 941.06414898667379 76.287192974936659 === 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 ... ============================== Iteration 1 Current scale = 1.02 Pressure = 4774.096620 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 951.28 K Uncertainty = 89.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 951.59043114633903 89.717972537797081 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 1 951.59043114633903 89.717972537797081 possibilities: current fit 1 951.14980751882342 89.744150281658250 possibilities: 500.00000000000000 2 0 2 1 951.83554800063814 88.044995631391359 625.00000000000000 8 0 8 1 958.31540934299085 79.310287344982839 625.00000000000000 7 1 8 1 936.32861770131694 115.30539113568939 750.00000000000000 6 2 8 1 946.43395790872444 89.559022351390354 750.00000000000000 6 2 8 1 945.84197217421774 89.021363002084641 875.00000000000000 4 4 8 1 936.29704716374044 82.883327742810181 875.00000000000000 6 2 8 1 998.47987064260599 82.360614998441122 1000.0000000000000 6 2 8 1 999.42879746248809 100.03557701793491 1000.0000000000000 3 5 8 1 899.14887193106460 68.100927505036935 1125.0000000000000 2 6 8 1 944.52276734089162 78.783338126976943 1125.0000000000000 3 5 8 1 979.77463722253458 98.540438738121864 1250.0000000000000 0 8 8 1 927.07700217538456 69.081891037975055 1250.0000000000000 1 7 8 1 954.33255282232551 85.106894605206193 1500.0000000000000 0 4 4 1 941.60406044342892 78.213254664803245 1500.0000000000000 0 4 4 1 941.27502250335306 77.844872486601417 2000.0000000000000 0 4 4 1 945.33073399635430 80.760210171815388 562.50000000000000 4 0 4 1 955.65381622333143 81.470267843170063 687.50000000000000 3 1 4 1 938.72214425794130 98.258582305044726 812.50000000000000 2 2 4 1 924.92285665015186 88.625107316325284 937.50000000000000 2 2 4 1 948.75429457042810 81.851142287392435 1062.5000000000000 2 2 4 1 970.83284489445839 90.176361539608408 1187.5000000000000 0 4 4 1 922.88374536285562 68.178796831776410 1375.0000000000000 0 4 4 1 932.61106246723693 70.996062866646781 1750.0000000000000 0 4 4 1 939.96421870124061 74.760972162403363 === 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 ... ============================== Iteration 1 Current scale = 1.01 Pressure = 3375.003430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... ============================== Iteration 1 Current scale = 1.01 Pressure = 2939.238480 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 941.41 K Uncertainty = 78.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 941.21812475397496 77.973998133039586 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 1 941.21812475397496 77.973998133039586 possibilities: current fit 1 941.94751996764285 78.357332188841482 possibilities: 500.00000000000000 2 0 2 1 942.46680714976583 76.934473361224974 625.00000000000000 8 0 8 1 949.76760348770767 71.578088186851517 625.00000000000000 7 1 8 1 916.32958735413501 90.046042977696686 750.00000000000000 6 2 8 1 933.41968048726676 75.419391912740110 750.00000000000000 6 2 8 1 933.00964998567758 75.629075741619985 875.00000000000000 4 4 8 1 926.89350707331744 71.572574577657406 875.00000000000000 6 2 8 1 987.68809738079074 70.039829945232484 1000.0000000000000 6 2 8 1 983.32741921902289 79.651143058764887 1000.0000000000000 3 5 8 1 896.79849890393530 64.278132903362646 1125.0000000000000 2 6 8 1 938.83603339724539 72.424527017199395 1125.0000000000000 3 5 8 1 967.42691447679817 82.564843840224114 1250.0000000000000 0 8 8 1 924.56072768663853 66.276775530480151 1250.0000000000000 1 7 8 1 946.91562429876251 77.312725266906313 1500.0000000000000 0 8 8 1 932.23879094062193 68.640380043835407 1500.0000000000000 0 8 8 1 932.10099516666264 69.033043210495592 2000.0000000000000 0 4 4 1 938.45791367605852 73.960703797652457 562.50000000000000 4 0 4 1 946.21703484588920 73.581705331895364 687.50000000000000 3 1 4 1 923.67575724910660 81.350636921024545 812.50000000000000 2 2 4 1 913.87127145112845 75.288308488290951 937.50000000000000 2 2 4 1 940.51802146753778 71.083421106940250 1062.5000000000000 2 2 4 1 960.69459082321112 77.713634815283029 1187.5000000000000 0 4 4 1 920.45695494739755 65.415422606562856 1375.0000000000000 0 4 4 1 929.63754255488948 67.455469102147106 1750.0000000000000 0 4 4 1 935.32368867366199 70.427600478891421 === 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 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3948.507060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1500 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3300.983270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1600 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3359.341000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1700 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3121.202310 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 983.47 K Uncertainty = 79.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 983.16000071117253 79.602683599810959 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 1 983.16000071117253 79.602683599810959 possibilities: current fit 1 983.54981746522856 79.355017420164131 possibilities: 500.00000000000000 2 0 2 1 983.98991174528510 78.271667940727824 625.00000000000000 8 0 8 1 989.45613081713680 72.810982792506081 625.00000000000000 7 1 8 1 966.67006656715409 103.52807657007610 750.00000000000000 6 2 8 1 974.86035104107236 81.219953837723338 750.00000000000000 6 2 8 1 975.01335785593642 81.771881255407294 875.00000000000000 4 4 8 1 965.46821466704966 76.362606220047468 875.00000000000000 6 2 8 1 1017.6212813182503 70.954192764746523 1000.0000000000000 12 4 16 1 1040.2342836110931 81.362112307701679 1000.0000000000000 6 10 16 1 902.27744176261990 58.583222301182715 1125.0000000000000 2 6 8 1 974.61439816312861 71.041378156462983 1125.0000000000000 3 5 8 1 1002.1953186112518 82.071011535253490 1250.0000000000000 0 8 8 1 962.01239579860430 64.139548305790456 1250.0000000000000 1 7 8 1 983.76025076632004 75.582175074946079 1500.0000000000000 0 8 8 1 971.09717525379415 66.699556720179856 1500.0000000000000 0 8 8 1 971.16505859200913 66.653233584335482 2000.0000000000000 0 4 4 1 978.95903379884032 73.603465361803856 562.50000000000000 4 0 4 1 986.43434611858959 74.162338668945111 687.50000000000000 3 1 4 1 969.30565966491679 89.828764268176613 812.50000000000000 2 2 4 1 956.45714879415050 83.792837953336630 937.50000000000000 2 2 4 1 976.11690697613835 73.925534245624505 1062.5000000000000 2 2 4 1 995.08141098397925 77.854537461926583 1187.5000000000000 0 4 4 1 958.10425817029193 63.588230743247969 1375.0000000000000 0 4 4 1 967.77334359986287 65.299893062394929 1750.0000000000000 0 4 4 1 974.75301484161173 68.630384783028305 === 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 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 5150.546740 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 3110.030270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1100 ... ============================== Iteration 1 Current scale = 1.01 Pressure = 2740.505800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1200 ... ============================== Iteration 1 Current scale = 1.01 Pressure = 2790.485460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1300 ... ============================== Iteration 1 Current scale = 1.01 Pressure = 2186.298190 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 958.07 K Uncertainty = 63.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 958.26037531797510 63.317862352770874 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 1 958.26037531797510 63.317862352770874 possibilities: current fit 1 958.15749166816295 63.698680406178077 possibilities: 500.00000000000000 2 0 2 1 958.73855589773552 63.099770516829587 625.00000000000000 8 0 8 1 964.48087490936894 58.873715410191082 625.00000000000000 7 1 8 1 926.95179999075617 74.137526690652763 750.00000000000000 6 2 8 1 946.40141895893055 62.732706969454050 750.00000000000000 6 2 8 1 946.12937065234576 62.929992809695882 875.00000000000000 4 4 8 1 942.38619065129558 60.480115305640695 875.00000000000000 6 2 8 1 990.45394998664824 54.018640347442123 1000.0000000000000 12 4 16 1 1008.2162236708127 58.340526851582354 1000.0000000000000 6 10 16 1 896.54655261038567 53.963969398206132 1125.0000000000000 2 6 8 1 955.93949606888714 60.936818764900906 1125.0000000000000 3 5 8 1 974.99981609210442 65.507575475382694 1187.0000000000000 0 8 8 1 945.05732519433752 56.888228082096759 1187.0000000000000 1 7 8 1 959.51941140053009 62.671818445625455 1250.0000000000000 0 8 8 1 948.40213649684847 57.191503085179683 1250.0000000000000 0 8 8 1 948.42515459775279 57.443862206012241 1500.0000000000000 0 8 8 1 954.32192094035997 59.213217790698209 1500.0000000000000 0 8 8 1 954.85140424918325 58.980552958290716 2000.0000000000000 0 4 4 1 957.08657757950937 61.582582816467152 562.50000000000000 4 0 4 1 961.53030894870608 60.381689344946686 687.50000000000000 3 1 4 1 936.57102125085783 67.831537275427735 812.50000000000000 2 2 4 1 929.77642239419322 64.276370759727911 937.50000000000000 2 2 4 1 954.12864416118259 58.765979601472807 1062.5000000000000 2 2 4 1 971.18212165238822 62.115239497331466 1156.0000000000000 0 4 4 1 942.93224585562916 56.894624822729021 1218.5000000000000 0 4 4 1 947.03754412686249 57.379435973086188 1375.0000000000000 0 4 4 1 952.62302744147644 58.102192185602810 1750.0000000000000 0 4 4 1 955.87888905237617 59.384231489106050 === 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 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3019.542450 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1500 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2874.155950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1600 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2818.499450 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1700 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3144.859660 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 966.93 K Uncertainty = 57.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 967.00388567249911 57.280665165685249 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 1 967.00388567249911 57.280665165685249 possibilities: current fit 1 967.19596835858840 57.525825164242043 possibilities: 500.00000000000000 2 0 2 1 967.67317726631416 57.006476834902962 625.00000000000000 8 0 8 1 970.70183410889479 54.300021623771812 625.00000000000000 7 1 8 1 944.84174874900941 70.449962794173942 750.00000000000000 6 2 8 1 957.14241867176463 58.513064306948067 750.00000000000000 6 2 8 1 957.21769073629946 58.673465530437703 875.00000000000000 10 6 16 1 960.75611520520420 52.067689612275529 875.00000000000000 12 4 16 1 993.28916259420589 48.804835401357472 1000.0000000000000 12 4 16 1 1010.0115767924465 55.341733318143724 1000.0000000000000 7 9 16 1 927.06336188262003 48.169514217873171 1125.0000000000000 2 6 8 1 964.88310868560416 54.478679626421460 1125.0000000000000 3 5 8 1 982.90345919907691 59.784316892871018 1187.0000000000000 0 8 8 1 954.40509622863988 50.216977057519564 1187.0000000000000 1 7 8 1 968.61968079402493 56.163426500233435 1250.0000000000000 0 8 8 1 956.98263599528400 50.838538701728730 1250.0000000000000 0 8 8 1 956.74233981045529 50.611105486170629 1500.0000000000000 0 8 8 1 962.33316950764970 52.778870562266995 1500.0000000000000 0 8 8 1 962.66951855809691 52.466566465083595 2000.0000000000000 0 4 4 1 966.08830575819491 55.615928596721950 562.50000000000000 4 0 4 1 968.88861412736367 55.436238880733718 687.50000000000000 3 1 4 1 950.66372875574143 63.552242012993922 812.50000000000000 2 2 4 1 942.98257420859363 59.618766478499786 937.50000000000000 2 2 4 1 962.73649776527657 53.654019904065755 1062.5000000000000 2 2 4 1 977.73487124945757 56.679685512782754 1156.0000000000000 0 4 4 1 952.16056566444081 50.207118490920116 1218.5000000000000 0 4 4 1 955.50686956957122 50.505815499813835 1375.0000000000000 0 4 4 1 960.54234481331571 52.007885143105611 1750.0000000000000 0 4 4 1 964.37483346545594 53.547473414648543 === 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 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4547.020920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1156 1100 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4398.276940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1156 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4815.487360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1156 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4277.330930 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 952.44 K Uncertainty = 50.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 952.30736505237519 50.063293327914316 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 1 952.30736505237519 50.063293327914316 possibilities: current fit 1 951.92578940997214 49.902950547274735 possibilities: 500.00000000000000 2 0 2 1 952.48062111180423 49.712228901050139 625.00000000000000 8 0 8 1 956.03469606784131 47.317908292913792 625.00000000000000 7 1 8 1 923.50724223501879 59.511528291167068 750.00000000000000 6 2 8 1 940.37559718964962 50.267505792985013 750.00000000000000 6 2 8 1 940.38286572915683 50.158107001861296 875.00000000000000 10 6 16 1 946.70011922661115 44.072641561031610 875.00000000000000 12 4 16 1 977.48038379134550 40.764929844132872 1000.0000000000000 12 4 16 1 992.27839142376195 46.251058962088180 1000.0000000000000 7 9 16 1 920.97491825610075 44.350726809412315 1125.0000000000000 2 6 8 1 952.85715519700125 48.925889858574536 1125.0000000000000 3 5 8 1 966.10702663105621 52.323118362453513 1156.0000000000000 0 8 8 1 942.96689833999062 45.933759563946417 1156.0000000000000 1 7 8 1 954.17468088621138 49.696225794372864 1187.0000000000000 0 8 8 1 944.47385970006246 46.294294941507005 1187.0000000000000 0 8 8 1 944.47866495462642 46.139698767250074 1250.0000000000000 0 8 8 1 946.95894286455632 46.448799421634149 1250.0000000000000 0 8 8 1 946.83858612400456 46.543700796102769 1500.0000000000000 0 8 8 1 950.78129131718924 47.572370444088996 1500.0000000000000 0 8 8 1 950.55007498766031 47.672256804321130 2000.0000000000000 0 4 4 1 951.92014462379780 49.202426443507917 562.50000000000000 4 0 4 1 954.08208358398736 48.393135815694500 687.50000000000000 3 1 4 1 931.97986106260021 54.301561755048397 812.50000000000000 2 2 4 1 928.11850937935651 50.873838476471704 937.50000000000000 2 2 4 1 949.59057659828784 46.877550790643078 1062.5000000000000 2 2 4 1 963.10749769946892 49.701860174379732 1140.5000000000000 0 4 4 1 942.21463035657541 45.943553238093784 1171.5000000000000 0 4 4 1 943.79371093841019 46.047326929961550 1218.5000000000000 0 4 4 1 946.01433509028186 46.439538153890936 1375.0000000000000 0 4 4 1 949.27798465772810 47.197281574140852 1750.0000000000000 0 4 4 1 951.54837464228626 48.239722819008726 === 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 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3424.163340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1900 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3398.093270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 2000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3468.916970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 2100 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3452.474620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 2200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3359.619150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 2300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3510.205880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 2400 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3659.358350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 2500 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3488.585770 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/08fd1b55-b494-4c3f-8fb2-a5d65b22fd84/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 = 962.57 K Uncertainty = 42.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 962.44298178207134 42.454915257805020 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 1 962.44298178207134 42.454915257805020 possibilities: current fit 1 962.53108164012019 42.508447861994028 possibilities: 625, 625, 4 Adaptive temp step = 100