==================================================================================================== 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: 8.1478344400000005 5.7613901700000003 -10.584344540000002 -8.1478303600000004 11.522780280000001 0.0000000000000000 8.1478345599999997 5.7613902299999999 10.584352780000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.547 14.112 14.547 90.000 93.372 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 4.0910688402456825E-002 -4.0910672903864055E-002 4.0910656553171436E-002 2.8928204904904914E-002 5.7856416686430726E-002 2.8928182384075029E-002 -4.7239562809572769E-002 6.7925567069109892E-011 4.7239562181761605E-002 In SUPER-cell, number of atoms: 96 total: 96 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/Dir_lammps ['Pb'] elements: ['Pb'] counts: [96] 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 = 19217.627400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 8395.160260 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -631.959298 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 16011.402530 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 7290.347180 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = -88.550316 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 11780.225600 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 5051.626590 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = -231.710122 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 8303.448593 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 3812.772480 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/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 = 8274.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8284.9679763982149 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 8533.951720 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 147.910253 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 506.77 K Uncertainty = 3024.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3018.1303140923728 500 1 0 1 750 0 1 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 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -4363.722238 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 0 | 1 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.08 K Uncertainty = 2216.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.07956951500006 2217.9145521438832 500 1 0 1 625 0 1 1 750 0 1 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 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 500, 500, 4 Adaptive temp step = 100 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -1680.059286 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 197.421251 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 313.725784 Converged! Now running full trajectory... Completed! ============================== 625, 625, 4 Adaptive temp step = 100 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -3848.726484 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -3352.558675 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -3221.487806 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 561.71 K Uncertainty = 34.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 561.72867630196049 34.211022183739566 500 4 0 4 625 0 4 4 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 561.72867630196049 34.211022183739566 possibilities: current fit 0 561.72867630196049 34.211022183739566 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 -3.479357 0.127516 991.672334 37.758339 -3024.637025 0.00000513 up 5.270e-05 1500/1 -3.409574 0.192751 1498.997470 40.284416 -2191.620077 0.00000369 up 9.700e-05 2000/1 -3.344928 0.256740 1996.628350 42.590956 -184.042815 0.00000635 up 1.530e-04 500/1 -3.632336 0.064040 498.030880 33.273048 -1266.336802 0.00000079 up 6.950e-08 500/2 -3.630998 0.063965 497.444887 33.327714 -1401.642435 0.00000078 up 1.440e-07 500/3 -3.632916 0.063720 495.539863 33.253298 -1175.424609 0.00000048 up 1.400e-07 500/4 -3.631642 0.063958 497.388731 33.303371 -1387.590010 0.00000039 up 1.760e-07 625/1 -3.578784 0.079400 617.483843 34.388743 694.041457 0.00000201 up 4.650e-06 625/2 -3.560852 0.080398 625.241138 35.006927 -530.916351 0.00000304 up 1.390e-05 625/3 -3.560166 0.079678 619.644081 35.066315 -375.705311 0.00000287 up 1.110e-05 625/4 -3.573813 0.080356 624.912256 34.740380 -1113.160268 0.00000070 up 6.660e-06 750/1 -3.525531 0.095694 744.199933 36.142709 -872.398380 0.00000316 up 2.330e-05 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 561.80 K Uncertainty = 34.31 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/Dir_lammps/cost_table.out Collected 32 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 32 Total wall time = 2:36:35 Total seconds = 9395 Total GPU hours = 2.61 ====================================