======================================================================================================= 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: 10.354205560000000 -4.0000000000000001E-008 7.3215295600000001 -5.1771027600000004 8.9670054399999994 7.3215295600000001 -5.1771028000000001 -8.9670054799999992 7.3215376000000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.681 12.681 12.681 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 6.4386087838225164E-002 -3.2193026171225991E-002 -3.2193026314832743E-002 2.0266975164017396E-008 5.5759995451777060E-002 -5.5759954487006810E-002 4.5527810628521362E-002 4.5527810831611733E-002 4.5527810425430998E-002 In SUPER-cell, number of atoms: 128 total: 128 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps ['W'] elements: ['W'] counts: [128] 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 = -23096.157470 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 8935.975630 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -7343.397473 Step reduced to 0.00125 New scale = 0.99625 ============================== Iteration 4 Current scale = 0.99625 Pressure = 731.270217 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders === Find next job to run === next job: 1 MD duplicate(s) at 500 K 500, 500, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 1 folders === Find next job to run === next job: 1 MD duplicate(s) at 1000 K 1000, 1000, 1 Adaptive temp step = 100 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.99625 ============================== Iteration 1 Current scale = 0.99625 Pressure = 18452.050150 New scale = 1.0062499999999999 ============================== Iteration 2 Current scale = 1.0062499999999999 Pressure = -48366.649000 Step reduced to 0.005 New scale = 1.00125 ============================== Iteration 3 Current scale = 1.00125 Pressure = -17329.285660 New scale = 0.99625 ============================== Iteration 4 Current scale = 0.99625 Pressure = 18452.048060 Step reduced to 0.0025 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -63.952050 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 2 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1015.46 K Uncertainty = 2803.80 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 2 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1015.46 K Uncertainty = 2804.57 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 2 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1015.46 K Uncertainty = 2805.25 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 2 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1015.46 K Uncertainty = 2797.30 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 2 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1015.46 K Uncertainty = 2795.32 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 2 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1015.46 K Uncertainty = 2814.71 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 2 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1015.46 K Uncertainty = 2804.89 K ==================================== === running MPFit === Melting temperature and std error: 1015.4623260000002 2797.0982007291573 500 1 0 1 1000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 1800.0 K 1800, 1800, 1 Adaptive temp step = 100 1800 Start running job (temp, id) 1800 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 44411.420700 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -25328.776600 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = 8882.141764 Step reduced to 0.0025 New scale = 1.0062499999999999 ============================== Iteration 4 Current scale = 1.0062499999999999 Pressure = -8220.233513 Step reduced to 0.00125 New scale = 1.005 ============================== Iteration 5 Current scale = 1.005 Pressure = 314.824280 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 3 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1840.57 K Uncertainty = 6050.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1840.5719545000002 6053.1157340379787 500 1 0 1 1000 1 0 1 1800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2600.0 K 2600, 2600, 1 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 87674.865700 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = 20722.368320 New scale = 1.025 ============================== Iteration 3 Current scale = 1.025 Pressure = -38256.867900 Step reduced to 0.005 New scale = 1.02 ============================== Iteration 4 Current scale = 1.02 Pressure = -9843.388404 New scale = 1.0150000000000001 ============================== Iteration 5 Current scale = 1.0150000000000001 Pressure = 20718.408230 Step reduced to 0.0025 New scale = 1.0175 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1800 | 1 | 0 | 1 2600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2660.49 K Uncertainty = 9171.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2660.4869120000003 9182.5781749136931 500 1 0 1 1000 1 0 1 1800 1 0 1 2600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3400.0 K 3400, 3400, 1 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1000 ... Using closest available scale or default: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 48971.914107 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -5468.458180 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = 23422.502700 Step reduced to 0.0025 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = 9958.649930 New scale = 1.0275 ============================== Iteration 5 Current scale = 1.0275 Pressure = -5446.273280 Step reduced to 0.00125 New scale = 1.02625 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1800 | 1 | 0 | 1 2600 | 1 | 0 | 1 3400 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3487.79 K Uncertainty = 12191.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3487.7872302000001 12220.995883441163 500 1 0 1 1000 1 0 1 1800 1 0 1 2600 1 0 1 3400 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4200.0 K 4200, 4200, 1 Adaptive temp step = 100 4200 Start running job (temp, id) 4200 1000 ... Using closest available scale or default: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 45754.184800 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = -2044.030270 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1800 | 1 | 0 | 1 2600 | 1 | 0 | 1 3400 | 1 | 0 | 1 4200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3478.98 K Uncertainty = 16860.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3478.9849887999999 16794.934202255568 500 1 0 1 1000 1 0 1 1800 1 0 1 2600 1 0 1 3400 1 0 1 4200 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3800.0000000000000 K 3800, 3800, 1 Adaptive temp step = 100 3800 Start running job (temp, id) 3800 1000 ... Using closest available scale or default: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 13033.746420 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = -31813.228850 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = -10267.430960 New scale = 1.0262500000000003 ============================== Iteration 4 Current scale = 1.0262500000000003 Pressure = 13153.719600 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 5 Current scale = 1.0287500000000003 Pressure = 1475.291860 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1800 | 1 | 0 | 1 2600 | 1 | 0 | 1 3400 | 1 | 0 | 1 3800 | 0 | 1 | 1 4200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3531.43 K Uncertainty = 16949.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3531.4306766000000 16947.427951641137 500 1 0 1 1000 1 0 1 1800 1 0 1 2600 1 0 1 3400 1 0 1 3800 0 1 1 4200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 4 MD duplicate(s) at 3800.0000000000000 K 3400, 3400, 4 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 7359.218510 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = -37958.072400 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = -13538.756320 New scale = 1.0262500000000003 ============================== Iteration 4 Current scale = 1.0262500000000003 Pressure = 7903.050980 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 5 Current scale = 1.0287500000000003 Pressure = -4662.612538 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = -10983.100110 Step reduced to 0.005 New scale = 1.0237500000000004 ============================== Iteration 2 Current scale = 1.0237500000000004 Pressure = 16132.324490 Step reduced to 0.0025 New scale = 1.0262500000000003 ============================== Iteration 3 Current scale = 1.0262500000000003 Pressure = 2946.191240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 11649.882625 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = -34444.948914 Step reduced to 0.005 New scale = 1.0312500000000004 ============================== Iteration 3 Current scale = 1.0312500000000004 Pressure = -11170.253930 New scale = 1.0262500000000006 ============================== Iteration 4 Current scale = 1.0262500000000006 Pressure = 11049.407030 Step reduced to 0.0025 New scale = 1.0287500000000005 ============================== Iteration 5 Current scale = 1.0287500000000005 Pressure = -908.520670 Converged! Now running full trajectory... Completed! ============================== 3800, 3800, 4 Adaptive temp step = 100 3800 Start running job (temp, id) 3800 1100 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 9515.289330 New scale = 1.0387500000000003 ============================== Iteration 2 Current scale = 1.0387500000000003 Pressure = -42589.107900 Step reduced to 0.005 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = -16484.404877 New scale = 1.0287500000000005 ============================== Iteration 4 Current scale = 1.0287500000000005 Pressure = 9426.881480 Step reduced to 0.0025 New scale = 1.0312500000000004 ============================== Iteration 5 Current scale = 1.0312500000000004 Pressure = -4128.496170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3800 1200 ... Using scale from current temperature folder: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = 810.835051 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3800 1300 ... Using scale from current temperature folder: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = -6192.978290 Step reduced to 0.005 New scale = 1.0262500000000006 ============================== Iteration 2 Current scale = 1.0262500000000006 Pressure = 18768.285150 Step reduced to 0.0025 New scale = 1.0287500000000005 ============================== Iteration 3 Current scale = 1.0287500000000005 Pressure = 7522.970788 New scale = 1.0312500000000004 ============================== Iteration 4 Current scale = 1.0312500000000004 Pressure = -2580.125130 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/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 1000 | 1 | 0 | 1 1800 | 1 | 0 | 1 2600 | 1 | 0 | 1 3400 | 4 | 0 | 4 3800 | 0 | 4 | 4 4200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3597.47 K Uncertainty = 105.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3598.3122291168797 106.03376908877554 500 1 0 1 1000 1 0 1 1800 1 0 1 2600 1 0 1 3400 4 0 4 3800 0 4 4 4200 0 1 1 current fit 1 3598.3122291168797 106.03376908877554 possibilities: current fit 0 3598.3122291168797 106.03376908877554 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ ----------- 1000/1 -12.820649 0.130146 1010.803510 16.450914 -50.373529 -0.00000000 down 1.500e-08 Im-3m (229) 1800/1 -12.697505 0.232202 1803.433675 16.750819 -8502.945495 0.00000093 up 4.680e-09 Im-3m (229) 2600/1 -12.580490 0.337734 2623.074125 16.861031 15689.989497 -0.00000639 down 2.840e-08 3400/1 -12.373677 0.443794 3446.800370 17.409162 -3827.309890 -0.00004242 down 1.840e-07 P1 (1) 3400/2 -12.361651 0.446959 3471.386675 17.441253 -4044.293442 -0.00005061 down 1.370e-08 P1 (1) 3400/3 -12.391308 0.440687 3422.675970 17.274067 12239.094777 -0.00003913 down 1.090e-07 P1 (1) 3400/4 -12.360410 0.439972 3417.117130 17.453562 -4230.606555 -0.00004924 down 2.780e-08 P1 (1) 3800/1 -11.842442 0.488098 3790.896525 18.684572 3219.354780 0.00003312 up 3.690e-05 P1 (1) 3800/2 -11.833261 0.488375 3793.053230 18.754325 -77.434239 0.00002527 up 3.040e-05 P1 (1) 3800/3 -11.887890 0.485807 3773.101570 18.362632 24043.071130 0.00003084 up 2.400e-05 P1 (1) 3800/4 -11.825430 0.485505 3770.755900 18.791101 -4700.163576 0.00002691 up 3.550e-05 P1 (1) 4200/1 -11.711178 0.538318 4180.937760 19.315259 -17504.507155 0.00001539 up 1.010e-04 P1 (1) 500/1 -12.889198 0.064664 502.224083 16.315498 -287.591483 -0.00000002 down 5.410e-09 Im-3m (229) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/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 1000 | 1 | 0 | 1 1800 | 1 | 0 | 1 2600 | 1 | 0 | 1 3400 | 4 | 0 | 4 3800 | 0 | 4 | 4 4200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3598.14 K Uncertainty = 105.99 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/bad9507b-375f-4535-b716-68f6b73aa0c9/W/Dir_lammps/cost_table.out Collected 67 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 67 Total wall time = 18:24:54 Total seconds = 66294 Total GPU hours = 18.41 ====================================