======================================================================================================= 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: 4.2561666799999998 0.0000000000000000 -9.8291953900000006 9.2216951399999996 -4.0127537599999998 3.6859482899999998 -3.5468039000000000 -10.031884399999999 -1.2286494499999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.711 10.711 10.711 88.492 91.508 88.492 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 3.4138499991428560E-002 8.0325881770335311E-002 -3.2130352708134129E-002 -1.4199681067157128E-003 -3.2659386938166890E-002 -8.6618414608582994E-002 -8.6955322375710895E-002 3.4782128950284354E-002 -1.3912851580113746E-002 In SUPER-cell, number of atoms: 117 total: 117 POSCAR_STRCT atoms = 117 Accepted radius = 11 with 117 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/Dir_lammps ['Ni'] elements: ['Ni'] counts: [117] 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 = 16636.678600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -29115.303800 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -7105.595420 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 16636.679400 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 4460.296685 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 56270.525800 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = 7174.574699 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = -33622.876100 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = -14133.210774 New scale = 1.0125000000000004 ============================== Iteration 5 Current scale = 1.0125000000000004 Pressure = 7172.993535 Step reduced to 0.0025 New scale = 1.0150000000000003 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 52707.348200 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 14604.286400 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -19909.131600 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = -3607.837614 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 38250.965270 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 1565.349022 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7250.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7255.9644017034752 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -14825.322840 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = 636.699075 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7273.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7286.3525190290175 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -10006.331158 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 2 Current scale = 1.0300000000000007 Pressure = 8452.943830 Step reduced to 0.0025 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = -2321.625780 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1655.45 K Uncertainty = 7023.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1655.4482070000001 7022.1306887391984 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 811.908040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = -5177.911518 Step reduced to 0.005 New scale = 1.0275000000000007 ============================== Iteration 2 Current scale = 1.0275000000000007 Pressure = 6673.436101 Step reduced to 0.0025 New scale = 1.0300000000000007 ============================== Iteration 3 Current scale = 1.0300000000000007 Pressure = 1914.152053 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = 9022.828410 New scale = 1.0400000000000007 ============================== Iteration 2 Current scale = 1.0400000000000007 Pressure = -25995.740000 Step reduced to 0.005 New scale = 1.0350000000000008 ============================== Iteration 3 Current scale = 1.0350000000000008 Pressure = -13821.734869 New scale = 1.030000000000001 ============================== Iteration 4 Current scale = 1.030000000000001 Pressure = 7265.622084 Step reduced to 0.0025 New scale = 1.0325000000000009 ============================== Iteration 5 Current scale = 1.0325000000000009 Pressure = -2244.178490 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 2385.058032 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -1418.594957 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 124.429130 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1687.30 K Uncertainty = 33.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1687.1173695244336 33.395647388183811 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 0 4 4 2000 0 1 1 current fit 1 1687.1173695244336 33.395647388183811 possibilities: current fit 0 1687.1173695244336 33.395647388183811 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 -5.638755 0.126811 985.261163 11.412982 -5645.510373 0.00000125 up 1.660e-08 1500/1 -5.565572 0.189673 1473.668270 11.488793 21572.795200 -0.00000374 down 4.910e-09 1625/1 -5.544364 0.209217 1625.519190 11.586565 19099.349450 -0.00000786 down 1.360e-07 1625/2 -5.545427 0.210100 1632.380820 11.566178 21685.826950 -0.00000936 down 1.190e-08 1625/3 -5.543410 0.208365 1618.900635 11.592705 18704.428650 -0.00000594 down 4.730e-08 1625/4 -5.505860 0.210207 1633.210980 11.802540 6021.350986 -0.00001321 down 1.950e-06 1750/1 -5.318746 0.223916 1739.727090 12.650690 -9993.629480 0.00000612 up 3.280e-05 1750/2 -5.316493 0.223704 1738.076875 12.672263 -11342.824005 0.00000612 up 3.650e-05 1750/3 -5.333979 0.227923 1770.853045 12.535869 -3016.421114 0.00000969 up 3.390e-05 1750/4 -5.325493 0.225840 1754.670085 12.608284 -8956.076762 0.00000613 up 4.650e-05 2000/1 -5.253983 0.256790 1995.140860 12.971021 -11073.233577 0.00000650 up 6.380e-05 500/1 -5.714566 0.064407 500.415294 11.136614 -2416.254622 0.00000000 up 8.560e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1687.14 K Uncertainty = 33.33 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/7ddc1275-4227-47bb-9c7a-a8dab62f9889/Ni/Dir_lammps/cost_table.out Collected 45 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 45 Total wall time = 13:29:22 Total seconds = 48562 Total GPU hours = 13.49 ====================================