======================================================================================================= 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: 0.0000000000000000 9.6288047199999998 6.5084409900000004 -8.3387872200000004 -4.8144023599999999 6.5084409900000004 8.3387872200000004 -4.8144023599999999 6.5084409900000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.622 11.622 11.622 91.696 91.696 91.696 In UNIT-cell, number of atoms: 4 2 total: 6 Inverse Matrix is: 0.0000000000000000 -5.9960757698767617E-002 5.9960757698767617E-002 6.9236700302160309E-002 -3.4618350151080154E-002 -3.4618350151080154E-002 5.1215542069980927E-002 5.1215542069980927E-002 5.1215542069980927E-002 In SUPER-cell, number of atoms: 36 18 total: 54 POSCAR_STRCT atoms = 54 Accepted radius = 11 with 54 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps ['In', 'Bi'] elements: ['In', 'Bi'] counts: [36, 18] solid atom IDs: 1:54 liquid atom IDs: 55:108 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 = 20592.679700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 11048.407530 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 3269.678401 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 14841.666260 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 7522.747740 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 1379.601675 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 15418.940390 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 9305.259919 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = 3946.554252 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 10110.174240 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 5867.837110 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 3974.039974 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 0 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 0.00 K Uncertainty = 2287.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 2287.4486766894106 500 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 250.0 K 250, 250, 1 Adaptive temp step = 100 250 Start running job (temp, id) 250 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -9085.944080 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -5458.951760 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -1484.396230 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/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 --------------------------------------------- 250 | 1 | 0 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 252.43 K Uncertainty = 2084.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 252.43026114099999 2083.6115425087264 250 1 0 1 500 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 375.00000000000000 K 375, 375, 1 Adaptive temp step = 100 375 Start running job (temp, id) 375 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -1486.368333 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/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 --------------------------------------------- 250 | 1 | 0 | 1 375 | 1 | 0 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 377.56 K Uncertainty = 1743.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 377.55775199999999 1736.7013687787219 250 1 0 1 375 1 0 1 500 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 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 375, 375, 4 Adaptive temp step = 100 375 Start running job (temp, id) 375 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -146.990759 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -1591.750880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -2208.772271 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2985.615746 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 = 3287.594290 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 = 2898.668357 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/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 --------------------------------------------- 250 | 1 | 0 | 1 375 | 3 | 1 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 395.37 K Uncertainty = 56.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 395.16270419962592 56.372974646890377 250 1 0 1 375 3 1 4 500 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K 250, 250, 4 Adaptive temp step = 100 250 Start running job (temp, id) 250 1100 ... Using scale from current temperature folder: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = -1480.139516 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1200 ... Using scale from current temperature folder: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = -1892.734430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1300 ... Using scale from current temperature folder: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = -1571.512094 Converged! Now running full trajectory... Completed! ============================== 375, 375, 4 Adaptive temp step = 100 375 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 3 | 1 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 399.82 K Uncertainty = 38.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 399.76143601487308 38.642783157770552 250 4 0 4 375 3 1 4 500 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 399.76143601487308 38.642783157770552 possibilities: current fit 0 399.76143601487308 38.642783157770552 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 437.50000000000000 K next job: 8 MD duplicate(s) at 375.00000000000000 K 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 437, 437, 4 Adaptive temp step = 100 437 Start running job (temp, id) 437 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 1731.660700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 437 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 816.585353 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 437 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2487.563920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 437 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3046.118750 Converged! Now running full trajectory... Completed! ============================== 375, 375, 8 Adaptive temp step = 100 375 Start running job (temp, id) 375 1400 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -1955.028147 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1500 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -1502.916312 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1600 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -446.645433 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1700 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -433.432460 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 4 | 4 | 8 437 | 0 | 4 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 369.00 K Uncertainty = 19.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 369.06303148563052 19.322162438829938 250 4 0 4 375 4 4 8 437 0 4 4 500 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 369.06303148563052 19.322162438829938 possibilities: current fit 0 369.06303148563052 19.322162438829938 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 -2.902283 0.127607 996.438460 35.925217 -2179.686035 0.00000345 up 7.080e-05 1500/1 -2.843258 0.189677 1481.115790 38.208863 -1023.542700 0.00000489 up 1.930e-04 2000/1 -2.785513 0.258134 2015.676580 40.726758 146.049004 0.00000499 up 2.340e-04 250/1 -3.063825 0.031871 248.872831 30.427209 90.638135 0.00000007 up 4.450e-08 250/2 -3.063583 0.031876 248.908760 30.353654 550.633372 0.00000014 up 1.040e-07 250/3 -3.064387 0.031931 249.336607 30.441887 -49.682085 0.00000001 up 1.580e-07 250/4 -3.063753 0.032178 251.268128 30.350145 719.600253 0.00000032 up 3.020e-07 375/1 -3.043620 0.047858 373.704611 30.714372 1231.596198 -0.00000231 down 4.700e-07 375/2 -3.044305 0.047483 370.780282 30.908912 -335.232871 -0.00000062 down 5.390e-07 375/3 -3.013748 0.047502 370.926771 31.703511 -565.610936 0.00000257 up 1.670e-07 375/4 -3.014879 0.047817 373.388845 31.675644 1043.511038 0.00000151 up 1.400e-05 375/5 -3.017453 0.047389 370.047171 31.671766 -506.040100 0.00000105 up 1.260e-05 375/6 -3.017961 0.047720 372.626218 31.524309 374.798983 0.00000236 up 4.370e-06 375/7 -3.011041 0.047664 372.190137 31.765379 -5.056902 0.00000267 up 8.330e-06 375/8 -3.039019 0.047561 371.389832 30.879804 194.916415 -0.00000063 down 9.340e-08 437/1 -3.000017 0.056212 438.940979 32.177699 -1950.777907 0.00000156 up 1.350e-05 437/2 -2.999908 0.056207 438.896616 32.176008 -290.603871 0.00000085 up 2.480e-05 437/3 -2.999139 0.055925 436.695408 32.091557 -312.492727 0.00000078 up 1.700e-05 437/4 -3.002404 0.054506 425.614105 31.868129 839.854319 0.00000202 up 1.140e-05 500/1 -2.986750 0.063749 497.796345 32.521714 -18.077749 -0.00000017 down 3.460e-05 500/2 -2.985933 0.063568 496.380309 32.314122 917.143504 0.00000009 up 2.190e-05 500/3 -2.984137 0.063784 498.069282 32.603212 -1191.752973 0.00000188 up 3.330e-05 500/4 -2.983851 0.063686 497.301136 32.523547 68.993114 0.00000156 up 3.510e-05 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 4 | 4 | 8 437 | 0 | 4 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 369.09 K Uncertainty = 19.20 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/cost_table.out Collected 56 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 56 Total wall time = 16:08:31 Total seconds = 58111 Total GPU hours = 16.14 ====================================