======================================================================================================= 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: -5.1365851399999993 -7.2642264000000001 5.9312104000000003 -2.5682911000000002 7.2642264000000001 7.4140189700000008 -9.4170705600000009 2.4214088000000000 -4.4484137700000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.693 10.693 10.693 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -4.1296182136481799E-002 -1.4748655139693921E-002 -7.9642580990363629E-002 -6.6744690891778147E-002 6.4658895009979220E-002 1.8771965410296007E-002 5.1090768734678479E-002 6.6417999486375140E-002 -4.5981692255089981E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps ['Mg', 'O'] elements: ['Mg', 'O'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 = 36645.082300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -3222.233651 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 26954.637600 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -10735.102320 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = 6769.103910 Step reduced to 0.0025 New scale = 1.0175 ============================== Iteration 4 Current scale = 1.0175 Pressure = -2529.945433 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 33683.085700 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -352.070673 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 33403.010400 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = 7362.753380 New scale = 1.0475 ============================== Iteration 3 Current scale = 1.0475 Pressure = -20021.489150 Step reduced to 0.005 New scale = 1.0425000000000002 ============================== Iteration 4 Current scale = 1.0425000000000002 Pressure = -8635.029992 New scale = 1.0375000000000003 ============================== Iteration 5 Current scale = 1.0375000000000003 Pressure = 7364.799260 Step reduced to 0.0025 New scale = 1.0400000000000003 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6630.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6629.9687125063419 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 99142.326300 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = 71522.481700 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = 43707.809290 New scale = 1.0700000000000003 ============================== Iteration 4 Current scale = 1.0700000000000003 Pressure = 22020.033173 New scale = 1.0800000000000003 ============================== Iteration 5 Current scale = 1.0800000000000003 Pressure = 10293.389990 New scale = 1.0900000000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9752.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9720.7770943805463 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0900000000000003 ============================== Iteration 1 Current scale = 1.0900000000000003 Pressure = 46327.674900 New scale = 1.1000000000000003 ============================== Iteration 2 Current scale = 1.1000000000000003 Pressure = 49548.212600 New scale = 1.1100000000000003 ============================== Iteration 3 Current scale = 1.1100000000000003 Pressure = 28952.260500 New scale = 1.1200000000000003 ============================== Iteration 4 Current scale = 1.1200000000000003 Pressure = 28982.883700 New scale = 1.1300000000000003 ============================== Iteration 5 Current scale = 1.1300000000000003 Pressure = 20669.840600 New scale = 1.1400000000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14277.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14286.967752944409 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.1400000000000003 ============================== Iteration 1 Current scale = 1.1400000000000003 Pressure = -6008.348190 Step reduced to 0.005 New scale = 1.1350000000000005 ============================== Iteration 2 Current scale = 1.1350000000000005 Pressure = 297.315850 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14409.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14403.150916395702 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0900000000000003 ============================== Iteration 1 Current scale = 1.0900000000000003 Pressure = 10689.081200 New scale = 1.1000000000000003 ============================== Iteration 2 Current scale = 1.1000000000000003 Pressure = -226.339940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.1000000000000003 ============================== Iteration 1 Current scale = 1.1000000000000003 Pressure = -2907.310430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.1000000000000003 ============================== Iteration 1 Current scale = 1.1000000000000003 Pressure = 161.260252 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.1350000000000005 ============================== Iteration 1 Current scale = 1.1350000000000005 Pressure = -3654.272750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.1350000000000005 ============================== Iteration 1 Current scale = 1.1350000000000005 Pressure = -1161.839970 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps ['Mg', 'O'] elements: ['Mg', 'O'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.out Collected 11 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 0 | 2 | 2 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.54 K Uncertainty = 813.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.5386141572740 827.23105411475706 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 2 2 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.1350000000000005 ============================== Iteration 1 Current scale = 1.1350000000000005 Pressure = 4914.312200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.1350000000000005 ============================== Iteration 1 Current scale = 1.1350000000000005 Pressure = -1294.797580 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.64 K Uncertainty = 106.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.6671711568056 106.88483935929983 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.6671711568056 106.88483935929983 possibilities: current fit 0 2997.6671711568056 106.88483935929983 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 -5.846589 0.128917 1001.134673 10.118894 -692.903239 -0.00000017 down 4.510e-09 1500/1 -5.770601 0.191796 1489.442200 10.395664 65.088569 0.00000037 up 6.350e-08 2000/1 -5.694530 0.260421 2022.364565 10.698938 3005.545704 -0.00000167 down 3.940e-08 2800/1 -5.473483 0.364259 2828.745175 11.917350 -21177.901765 -0.00001383 down 1.170e-06 2800/2 -5.407790 0.364921 2833.886750 12.506731 -21215.123105 -0.00001093 down 2.660e-08 2800/3 -5.456833 0.363057 2819.411715 12.146051 -28954.967900 -0.00001745 down 1.100e-07 2800/4 -5.451299 0.367779 2856.080300 12.203089 -34859.925950 -0.00001768 down 4.860e-07 3200/1 -5.095105 0.409545 3180.421745 14.911916 13235.400802 0.00000532 up 1.470e-04 3200/2 -5.100972 0.408630 3173.319335 14.900602 11457.313575 0.00000549 up 1.330e-04 3200/3 -5.099007 0.413398 3210.344975 14.967357 9214.117040 0.00000700 up 1.230e-04 3200/4 -5.099823 0.415661 3227.920375 14.941702 10538.760417 0.00000448 up 1.440e-04 3600/1 -5.025723 0.464098 3604.073185 15.257435 12470.145242 0.00000420 up 1.680e-04 500/1 -5.915060 0.064662 502.150725 9.884635 -1885.064490 0.00000010 up 4.830e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.62 K Uncertainty = 106.46 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/e5576c81-b56f-4ef3-b6b4-42c38b0b0037/MgO/Dir_lammps/cost_table.out Collected 45 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 45 Total wall time = 40:09:31 Total seconds = 144571 Total GPU hours = 40.16 ====================================