======================================================================================================= 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) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: -4.5626879999999996 6.4526120000000002 -7.9028039999999997 -9.1253720000000005 -6.4526120000000002 -4.0000000005591119E-006 -4.5626879999999996 6.4526120000000002 7.9028039999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.176 11.176 11.176 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.6528167390066126E-002 -7.3056371757575581E-002 -3.6528204367509455E-002 5.1658672331042675E-002 -5.1658681901504223E-002 5.1658646184028566E-002 -6.3268682862437170E-002 0.0000000000000000 6.3268682862437170E-002 In SUPER-cell, number of atoms: 32 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [32, 32] solid atom IDs: 1:64 liquid atom IDs: 65:128 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 23687.588700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 16528.189500 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 10361.444580 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 5152.963520 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 1203.680373 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 22637.617800 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 17136.885590 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = 14230.240800 New scale = 1.07 ============================== Iteration 4 Current scale = 1.07 Pressure = 10391.765710 New scale = 1.08 ============================== Iteration 5 Current scale = 1.08 Pressure = 8241.091700 New scale = 1.09 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 9773.147720 New scale = 1.1 ============================== Iteration 2 Current scale = 1.1 Pressure = 8486.802780 New scale = 1.11 ============================== Iteration 3 Current scale = 1.11 Pressure = 5957.668440 New scale = 1.12 ============================== Iteration 4 Current scale = 1.12 Pressure = 4178.997727 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.12 ============================== Iteration 1 Current scale = 1.12 Pressure = 12278.143100 New scale = 1.1300000000000001 ============================== Iteration 2 Current scale = 1.1300000000000001 Pressure = 9506.130020 New scale = 1.1400000000000001 ============================== Iteration 3 Current scale = 1.1400000000000001 Pressure = 8250.041690 New scale = 1.15 ============================== Iteration 4 Current scale = 1.15 Pressure = 6568.322240 New scale = 1.15 ============================== Iteration 5 Current scale = 1.15 Pressure = 6567.737080 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/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 = 7611.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7611.7965530072352 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 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 7492.907480 New scale = 1.1 ============================== Iteration 2 Current scale = 1.1 Pressure = 6851.397350 New scale = 1.11 ============================== Iteration 3 Current scale = 1.11 Pressure = 4629.567720 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/NaCl/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7617.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7613.5495405153488 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.11 ============================== Iteration 1 Current scale = 1.11 Pressure = 1089.870850 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/NaCl/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 1000 | 1 | 0 | 1 1125 | 0 | 1 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1014.72 K Uncertainty = 3492.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1014.7184720000000 3509.5454959461099 500 1 0 1 1000 1 0 1 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 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 4573.656320 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 6714.111240 New scale = 1.1 ============================== Iteration 2 Current scale = 1.1 Pressure = 3295.381960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 2858.926690 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.11 ============================== Iteration 1 Current scale = 1.11 Pressure = 2403.707265 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.11 ============================== Iteration 1 Current scale = 1.11 Pressure = 1509.635426 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.11 ============================== Iteration 1 Current scale = 1.11 Pressure = 2258.375420 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1062.00 K Uncertainty = 33.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1061.9309278636681 33.905477109964686 500 1 0 1 1000 4 0 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 1061.9309278636681 33.905477109964686 possibilities: current fit 0 1061.9309278636681 33.905477109964686 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 -3.170199 0.127822 996.664056 30.753784 -2967.519504 -0.00000062 down 1.250e-06 1000/2 -3.201746 0.128935 1005.340748 29.244117 -3963.020226 -0.00000276 down 2.020e-07 1000/3 -3.191696 0.129092 1006.565547 29.828545 -4006.949979 -0.00000174 down 1.130e-06 1000/4 -3.202953 0.129843 1012.415583 29.158217 -2996.404788 -0.00000404 down 6.770e-08 1125/1 -3.097913 0.143962 1122.507150 33.404081 2095.700911 0.00000272 up 5.840e-05 1125/2 -3.094024 0.143413 1118.230270 33.147966 2440.525738 0.00000321 up 5.850e-05 1125/3 -3.103715 0.143353 1117.761335 32.758795 3255.515608 0.00000312 up 6.130e-05 1125/4 -3.100402 0.143465 1118.632845 33.585923 1759.219054 0.00000313 up 8.660e-05 1250/1 -3.083965 0.159070 1240.311635 33.969046 2233.383413 0.00000177 up 1.010e-04 1500/1 -3.037378 0.190997 1489.249505 34.987898 3983.154894 0.00000332 up 1.020e-04 2000/1 -2.970022 0.258127 2012.678255 37.740533 4463.724489 0.00000425 up 2.580e-04 500/1 -3.300215 0.064224 500.769678 25.627275 -455.124669 0.00000024 up 7.790e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1061.81 K Uncertainty = 33.79 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/NaCl/Dir_lammps/cost_table.out Collected 42 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 42 Total wall time = 11:52:55 Total seconds = 42775 Total GPU hours = 11.88 ====================================