======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -14.279774999999999 -6.2172489379008766E-015 13.991261999999999 -2.0000000002795559E-006 14.839974000000002 0.0000000000000000 -2.9999999995311555E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.280 13.991 14.840 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -1.4156853898824726E-008 0.0000000000000000 6.7385562804894397E-002 -1.0010407154720620E-008 7.1473180903909889E-002 2.9943890606764600E-017 -7.0029114604396786E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 180 total: 180 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [180] 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 = 20177.704690 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 2293.877881 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 37954.861600 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 19770.790300 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 5560.040630 New scale = 1.04 ============================== Iteration 4 Current scale = 1.04 Pressure = -7553.498520 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 5 Current scale = 1.0350000000000001 Pressure = -1835.313651 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 20338.076620 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 8351.943660 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = -4853.141510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 12554.099480 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = 2952.554340 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/Al/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8291.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8292.9344212067808 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 24783.503600 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 7997.178480 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = -6774.246470 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = -326.162173 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/Al/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 | 1 750 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 759.09 K Uncertainty = 8275.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8257.8885929262942 500 1 0 1 750 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 5499.695568 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -7727.969430 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -1520.838794 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/Al/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 | 1 750 | 1 | 0 | 1 875 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 896.41 K Uncertainty = 7549.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 896.40593000000001 7586.5126708261723 500 1 0 1 750 1 0 1 875 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 875, 875, 4 Adaptive temp step = 100 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -3683.621127 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -2783.757587 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -2708.299072 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -2511.786808 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -881.878769 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -2434.988646 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/Al/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 937.11 K Uncertainty = 34.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 936.86369041331704 34.136035134481354 500 1 0 1 750 1 0 1 875 4 0 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 936.86369041331704 34.136035134481354 possibilities: current fit 0 936.86369041331704 34.136035134481354 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 -3.487956 0.128256 994.994686 19.425105 -5447.458350 0.00000290 up 7.390e-05 1000/2 -3.487809 0.129875 1007.556769 19.405304 -3989.042160 0.00000411 up 7.510e-05 1000/3 -3.502916 0.128146 994.138336 18.932077 4793.123970 0.00000645 up 4.870e-05 1000/4 -3.486457 0.128102 993.804026 19.466229 -5814.401100 0.00000411 up 7.430e-05 1500/1 -3.401461 0.193022 1497.445570 20.536377 -3654.151229 0.00000402 up 1.250e-04 2000/1 -3.324683 0.255705 1983.732905 21.595634 -2728.758209 0.00000594 up 2.770e-04 500/1 -3.681395 0.063901 495.738290 17.129516 -2916.551141 0.00000072 up 4.020e-08 750/1 -3.644677 0.097819 758.867108 17.341570 3449.274857 -0.00001027 down 1.340e-07 875/1 -3.601144 0.113206 878.236159 18.036017 -6157.842130 -0.00000855 down 1.180e-07 875/2 -3.617627 0.111864 867.828451 17.504099 7887.100305 -0.00000482 down 5.130e-07 875/3 -3.623141 0.114592 888.989307 17.587494 2342.333484 -0.00000887 down 1.750e-07 875/4 -3.627836 0.112622 873.707798 17.370277 9066.353640 -0.00000619 down 1.980e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/Al/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 937.17 K Uncertainty = 34.17 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/1801eb91-e938-4064-8798-67a6998f95c3/Al/Dir_lammps/cost_table.out Collected 37 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 37 Total wall time = 15:46:35 Total seconds = 56795 Total GPU hours = 15.78 ====================================