======================================================================================================= 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: -3.4220129999999997 -9.6789179999999995 1.9756980000000022 2.2813439999999998 -3.2263060000000001 -7.9028039999999997 9.1253740000000008 -3.2263060000000001 3.9514039999999984 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.454 8.836 10.454 90.000 85.904 85.152 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.9848936772758199E-002 3.3207471962260690E-002 8.6339338356013887E-002 -8.4532376851759614E-002 -3.2873668803241288E-002 -2.3481201474630925E-002 2.3006793768158985E-002 -0.10353057195671539 3.4510190652238468E-002 In SUPER-cell, number of atoms: 22 22 total: 44 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [22, 22] 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 = 22296.807200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 15123.242000 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 8743.662130 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 2874.021230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 14468.138000 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 9137.458500 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 5084.837350 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = 1012.394965 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 11717.634470 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 8816.640220 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 7089.863960 New scale = 1.09 ============================== Iteration 4 Current scale = 1.09 Pressure = 6956.866480 New scale = 1.1 ============================== Iteration 5 Current scale = 1.1 Pressure = 5460.484160 New scale = 1.11 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.11 ============================== Iteration 1 Current scale = 1.11 Pressure = 10386.854430 New scale = 1.12 ============================== Iteration 2 Current scale = 1.12 Pressure = 8813.476050 New scale = 1.1300000000000001 ============================== Iteration 3 Current scale = 1.1300000000000001 Pressure = 8727.144530 New scale = 1.1400000000000001 ============================== Iteration 4 Current scale = 1.1400000000000001 Pressure = 6184.516270 New scale = 1.15 ============================== Iteration 5 Current scale = 1.15 Pressure = 5378.820930 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7605.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7588.8988251548963 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 6870.627050 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 5275.187660 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 2497.724760 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.99 K Uncertainty = 7339.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.9873009999999 7346.5739552337118 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 2518.296494 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.68 K Uncertainty = 7366.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.6813775000001 7345.5500443535411 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 5858.644900 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 2968.008170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 1749.863710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 842.243679 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 5175.134330 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 4495.054680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 2031.352895 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 3677.790340 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1074.76 K Uncertainty = 221.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1074.7710326322954 221.11227486320377 500 1 0 1 1000 1 0 1 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = -1100.702733 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1375, 1375, 4 Adaptive temp step = 100 1125, 1125, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1169.19 K Uncertainty = 121.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1168.7859845139785 121.68006790950197 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === 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 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = -2881.730106 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = -2466.234814 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 271.432547 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 1375, 1375, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1153.14 K Uncertainty = 100.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1153.5839178873553 99.678531947979721 500 1 0 1 1000 1 0 1 1125 3 1 4 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === 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 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2055.285108 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 1507.723783 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 1638.255730 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 1375, 1375, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1182.92 K Uncertainty = 48.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1182.8646659919318 48.945550472466572 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1182.8646659919318 48.945550472466572 possibilities: current fit 1 1183.2898649263554 49.056039319000789 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 -3.221328 0.126784 992.116890 27.781565 -1523.073713 0.00000227 up 7.210e-09 1000/2 -3.222910 0.126917 993.159192 27.742580 -1415.031714 0.00000077 up 5.660e-07 1000/3 -3.223762 0.127337 996.443980 27.719780 -331.182933 0.00000216 up 1.170e-07 1000/4 -3.223298 0.125707 983.686290 27.643761 31.501596 0.00000168 up 4.800e-08 1125/1 -3.187477 0.142817 1117.580489 28.932630 222.839171 -0.00000013 down 1.090e-06 1125/2 -3.187522 0.143511 1123.007000 28.925919 -911.176518 -0.00000017 down 6.290e-07 1125/3 -3.180386 0.144542 1131.076005 29.110536 1571.686711 0.00000120 up 3.300e-06 1125/4 -3.183900 0.142810 1117.524095 29.219159 29.238817 -0.00000092 down 1.070e-07 1250/1 -3.143935 0.159358 1247.017555 30.253271 2381.756878 0.00000573 up 1.340e-06 1250/2 -3.098544 0.158376 1239.333010 31.404404 7095.421060 0.00001261 up 1.180e-04 1250/3 -3.108501 0.156024 1220.925575 30.467729 6695.086730 0.00001133 up 4.710e-05 1250/4 -3.117386 0.154118 1206.012880 30.345873 7001.188148 0.00001009 up 3.790e-05 1375/1 -3.072610 0.168231 1316.452945 32.795766 5544.198108 0.00000474 up 1.350e-04 1375/2 -3.072628 0.175178 1370.813515 33.806748 4601.975691 0.00000349 up 1.370e-04 1375/3 -3.074648 0.174351 1364.341300 32.914655 5726.930996 0.00000404 up 7.300e-05 1375/4 -3.068829 0.174386 1364.617820 33.535862 4701.986309 0.00000271 up 9.820e-05 1500/1 -3.042099 0.192499 1506.350920 34.747898 4385.890993 0.00000325 up 1.210e-04 2000/1 -2.983710 0.255749 2001.298580 37.911702 4623.196195 0.00000161 up 3.010e-04 500/1 -3.314881 0.063257 494.999785 25.086726 -542.874697 0.00000038 up 9.450e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1183.27 K Uncertainty = 49.03 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/cost_table.out Collected 56 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 56 Total wall time = 3:12:59 Total seconds = 11579 Total GPU hours = 3.22 ==================================== /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [22, 22] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1183.09 K Uncertainty = 48.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1183.0013640286727 48.582379997990586 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1183.0013640286727 48.582379997990586 possibilities: current fit 1 1183.0175220028295 48.790443686542254 possibilities: 500.00000000000000 2 0 2 1 1182.8820139425877 49.112334937648505 1000.0000000000000 8 0 8 1 1188.3610034888861 42.488742615543735 1000.0000000000000 7 1 8 1 1167.1566755601027 64.493773474032650 1125.0000000000000 6 2 8 1 1186.0070694371313 42.990020728033699 1125.0000000000000 5 3 8 1 1163.1534709601128 46.994076686711452 1250.0000000000000 2 6 8 1 1180.5906842953918 43.476494144563112 1250.0000000000000 3 5 8 1 1202.8786482086953 50.012529473379139 1375.0000000000000 0 8 8 1 1176.6346585928036 41.111808991515623 1375.0000000000000 1 7 8 1 1193.6285506402653 58.181369218669801 1500.0000000000000 0 2 2 1 1181.9311281114624 46.762711457475461 1500.0000000000000 0 2 2 1 1181.8169111878924 46.812998920318229 2000.0000000000000 0 2 2 1 1182.8463492807878 48.011924337872948 750.00000000000000 4 0 4 1 1183.3099713270942 47.727679577482689 1062.5000000000000 3 1 4 1 1173.1905598168339 50.832820158873275 1187.5000000000000 2 2 4 1 1184.2189024722556 42.200730564956345 1312.5000000000000 0 4 4 1 1172.2573640833468 39.204248718069756 1437.5000000000000 0 4 4 1 1178.6396739545510 42.527014992481142 1750.0000000000000 0 4 4 1 1181.8615333627897 45.763350480567119 === Find next job to run === 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 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1312.5000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1312, 1312, 4 Adaptive temp step = 100 1312 Start running job (temp, id) 1312 1000 ... Using closest available scale or default: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 463.804551 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1312 1100 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = -780.339349 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1312 1200 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 1134.537568 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1312 1300 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 2092.577110 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1312 | 0 | 4 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1172.13 K Uncertainty = 39.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1172.1132623047517 39.476700931559520 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 1 3 4 1312 0 4 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1172.1132623047517 39.476700931559520 possibilities: current fit 1 1171.9465334139184 39.513516082779333 possibilities: 500.00000000000000 2 0 2 1 1171.8723883819566 39.248847249135146 1000.0000000000000 8 0 8 1 1177.2274895678493 35.135492228665989 1000.0000000000000 7 1 8 1 1144.4161696514711 45.381788945240942 1125.0000000000000 6 2 8 1 1173.6554034681074 32.277192381705639 1125.0000000000000 5 3 8 1 1152.9445668479359 35.285601535282773 1250.0000000000000 2 6 8 1 1175.0471289354402 37.756973818397690 1250.0000000000000 3 5 8 1 1191.1906544147187 39.644526786052914 1312.0000000000000 0 8 8 1 1167.7638515707181 36.117467391087821 1312.0000000000000 1 7 8 1 1179.4917831666091 43.233894226884111 1375.0000000000000 0 8 8 1 1170.5182870455965 37.254726855893210 1375.0000000000000 0 8 8 1 1170.4124808033721 37.346793637604215 1500.0000000000000 0 2 2 1 1171.8992310848294 38.963595505964648 1500.0000000000000 0 2 2 1 1172.0033394910247 39.032663021810919 2000.0000000000000 0 2 2 1 1172.2096372347621 39.203611762178951 750.00000000000000 4 0 4 1 1172.2915072744572 39.198910752325105 1062.5000000000000 3 1 4 1 1157.3852185515173 37.930005229619496 1187.5000000000000 2 2 4 1 1176.2887339269198 33.296019451358774 1281.0000000000000 0 4 4 1 1164.8818719678184 35.493496548485652 1343.5000000000000 0 4 4 1 1169.3681436773293 36.862065572542562 1437.5000000000000 0 4 4 1 1171.8131744305072 37.751692143179490 1750.0000000000000 0 4 4 1 1172.3100974555832 38.839806430259898 === Find next job to run === 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 1250.0000000000000 K next job: 4 MD duplicate(s) at 1312.0000000000000 K next job: 8 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1312, 1312, 4 Adaptive temp step = 100 1312 1125, 1125, 8 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1400 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = -1913.708364 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1500 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = -3523.708082 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1600 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = -3410.017500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1700 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = -1742.532878 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 7 | 1 | 8 1250 | 1 | 3 | 4 1312 | 0 | 4 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1194.14 K Uncertainty = 29.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1194.2771209053728 29.472807205604703 500 1 0 1 1000 4 0 4 1125 7 1 8 1250 1 3 4 1312 0 4 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1194.2771209053728 29.472807205604703 possibilities: current fit 1 1194.3522255845337 29.531075805455899 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 -3.221328 0.126784 992.116890 27.781565 -1523.073713 0.00000227 up 7.210e-09 1000/2 -3.222910 0.126917 993.159192 27.742580 -1415.031714 0.00000077 up 5.660e-07 1000/3 -3.223762 0.127337 996.443980 27.719780 -331.182933 0.00000216 up 1.170e-07 1000/4 -3.223298 0.125707 983.686290 27.643761 31.501596 0.00000168 up 4.800e-08 1125/1 -3.187477 0.142817 1117.580489 28.932630 222.839171 -0.00000013 down 1.090e-06 1125/2 -3.187522 0.143511 1123.007000 28.925919 -911.176518 -0.00000017 down 6.290e-07 1125/3 -3.180386 0.144542 1131.076005 29.110536 1571.686711 0.00000120 up 3.300e-06 1125/4 -3.183900 0.142810 1117.524095 29.219159 29.238817 -0.00000092 down 1.070e-07 1125/5 -3.187002 0.146052 1142.894714 29.191386 -519.892563 -0.00000029 down 2.890e-07 1125/6 -3.188799 0.140990 1103.282561 28.890664 -365.643053 -0.00000040 down 2.440e-07 1125/7 -3.176020 0.143432 1122.392284 29.230978 1285.509490 0.00000157 up 4.460e-07 1125/8 -3.190569 0.143884 1125.928177 28.995726 -444.013371 -0.00000078 down 1.050e-06 1250/1 -3.143935 0.159358 1247.017555 30.253271 2381.756878 0.00000573 up 1.340e-06 1250/2 -3.098544 0.158376 1239.333010 31.404404 7095.421060 0.00001261 up 1.180e-04 1250/3 -3.108501 0.156024 1220.925575 30.467729 6695.086730 0.00001133 up 4.710e-05 1250/4 -3.117386 0.154118 1206.012880 30.345873 7001.188148 0.00001009 up 3.790e-05 1312/1 -3.092152 0.165374 1294.096790 31.377000 6997.721825 0.00001059 up 6.510e-05 1312/2 -3.096669 0.164360 1286.158375 30.552050 9462.018190 0.00001266 up 5.010e-05 1312/3 -3.091960 0.169012 1322.558965 31.756702 6732.523955 0.00000874 up 8.800e-05 1312/4 -3.079343 0.166824 1305.445065 33.232529 4770.045355 0.00000310 up 7.810e-05 1375/1 -3.072610 0.168231 1316.452945 32.795766 5544.198108 0.00000474 up 1.350e-04 1375/2 -3.072628 0.175178 1370.813515 33.806748 4601.975691 0.00000349 up 1.370e-04 1375/3 -3.074648 0.174351 1364.341300 32.914655 5726.930996 0.00000404 up 7.300e-05 1375/4 -3.068829 0.174386 1364.617820 33.535862 4701.986309 0.00000271 up 9.820e-05 1500/1 -3.042099 0.192499 1506.350920 34.747898 4385.890993 0.00000325 up 1.210e-04 2000/1 -2.983710 0.255749 2001.298580 37.911702 4623.196195 0.00000161 up 3.010e-04 500/1 -3.314881 0.063257 494.999785 25.086726 -542.874697 0.00000038 up 9.450e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 7 | 1 | 8 1250 | 1 | 3 | 4 1312 | 0 | 4 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1194.58 K Uncertainty = 29.40 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/cost_table.out Collected 72 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 27 Total log files (incl. subruns) = 72 Total wall time = 4:23:52 Total seconds = 15832 Total GPU hours = 4.40 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 1194.5765697007103 STD_LMP = 29.400505579394757 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.19267262 PBE_energy_eV_per_atom = -3.19436983 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.11346560 PBE_energy_eV_per_atom = -3.11658130 DH_LMP_raw_PBE = 0.07920703 eV/atom DH_LMP_PBE = 0.05437185 eV/atom DH_PBE = 0.05295335 eV/atom Cp_solid_PBE = 2.18613580e-04 eV/atom/K Cp_liquid_PBE = 1.78749260e-04 eV/atom/K Cp_avg_PBE = 1.98681420e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.07778852 eV/atom MT_PBE = 1163.41138348 K