======================================================================================================= 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/7bc0ed96-8f86-4b8c-b761-e61c11475138/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 = 21164.810500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 14350.744700 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 7892.140110 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 2611.993198 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 23937.243100 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 18851.112640 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 14014.830680 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = 9927.403000 New scale = 1.07 ============================== Iteration 5 Current scale = 1.07 Pressure = 7179.242730 New scale = 1.08 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 15087.384760 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 11139.378560 New scale = 1.1 ============================== Iteration 3 Current scale = 1.1 Pressure = 8746.580400 New scale = 1.11 ============================== Iteration 4 Current scale = 1.11 Pressure = 7855.148660 New scale = 1.12 ============================== Iteration 5 Current scale = 1.12 Pressure = 6452.173660 New scale = 1.1300000000000001 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.1300000000000001 ============================== Iteration 1 Current scale = 1.1300000000000001 Pressure = 11658.981000 New scale = 1.1400000000000001 ============================== Iteration 2 Current scale = 1.1400000000000001 Pressure = 8252.855450 New scale = 1.15 ============================== Iteration 3 Current scale = 1.15 Pressure = 6949.707450 New scale = 1.15 ============================== Iteration 4 Current scale = 1.15 Pressure = 7042.989270 New scale = 1.15 ============================== Iteration 5 Current scale = 1.15 Pressure = 7375.545410 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/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 = 7596.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7593.0179432305113 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: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 13169.155020 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 8871.831620 New scale = 1.1 ============================== Iteration 3 Current scale = 1.1 Pressure = 8208.852220 New scale = 1.11 ============================== Iteration 4 Current scale = 1.11 Pressure = 6306.637420 New scale = 1.12 ============================== Iteration 5 Current scale = 1.12 Pressure = 4597.762050 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/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 = 7626.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7601.8435965505787 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: 1.12 ============================== Iteration 1 Current scale = 1.12 Pressure = -511.389399 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/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 = 3503.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1014.7184720000000 3498.6919261974645 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: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 3594.232278 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 4971.971140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 3539.701200 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: 1.12 ============================== Iteration 1 Current scale = 1.12 Pressure = 354.401630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.12 ============================== Iteration 1 Current scale = 1.12 Pressure = 1667.886190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.12 ============================== Iteration 1 Current scale = 1.12 Pressure = 2962.461767 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/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 = 1061.77 K Uncertainty = 33.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1062.0527837639681 33.753048970522819 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 1062.0527837639681 33.753048970522819 possibilities: current fit 0 1062.0527837639681 33.753048970522819 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 -3.203690 0.128030 998.282811 28.991788 -2352.995010 -0.00000011 down 3.790e-07 1000/2 -3.219971 0.126746 988.267543 27.841661 -514.015717 -0.00000163 down 1.200e-07 1000/3 -3.210665 0.128808 1004.344670 28.544377 -1495.420750 -0.00000119 down 4.530e-08 1000/4 -3.210599 0.130322 1016.152910 28.618475 -2366.769778 -0.00000110 down 4.460e-07 1125/1 -3.095675 0.145566 1135.018110 33.884014 1476.132183 0.00000284 up 7.910e-05 1125/2 -3.095421 0.144159 1124.042600 33.935429 1480.985984 0.00000058 up 1.170e-04 1125/3 -3.098006 0.143059 1115.467550 34.103020 2604.795473 0.00000149 up 7.210e-05 1125/4 -3.089725 0.143254 1116.985220 34.100664 1800.553714 0.00000354 up 8.280e-05 1250/1 -3.077796 0.160526 1251.659875 34.650915 2698.854109 0.00000322 up 1.310e-04 1500/1 -3.043138 0.191354 1492.034125 35.687618 3420.613189 0.00000179 up 1.520e-04 2000/1 -2.980274 0.256334 1998.700135 37.781336 5917.032060 0.00000150 up 2.640e-04 500/1 -3.316583 0.064263 501.076076 24.987296 -623.669840 -0.00000012 down 3.770e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/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 = 1062.17 K Uncertainty = 33.88 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/NaCl/Dir_lammps/cost_table.out Collected 43 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 43 Total wall time = 3:04:11 Total seconds = 11051 Total GPU hours = 3.07 ====================================