======================================================================================================= 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: 4.9466579999999976 6.9956309999999995 5.7119080000000002 2.4733290000000032 -6.9956309999999995 7.1398879999999991 9.0688730000000017 -2.3318770000000000 -4.2839339999999995 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.297 10.297 10.297 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 4.2881732509822107E-002 1.5314914579832107E-002 8.2700453789969999E-002 6.9307334520766525E-002 -6.7141463111605265E-002 -1.9492692526343901E-002 5.3052359548785441E-002 6.8968067413421069E-002 -4.7747123593906891E-002 In SUPER-cell, number of atoms: 66 total: 66 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [66] 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 = 14983.409870 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -3408.470093 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 = 27370.195500 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 10219.423940 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = -905.875049 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 29935.737100 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 15923.517930 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 3500.306089 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 22056.690100 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 10641.403120 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = -2210.250092 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/Al/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7597.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7605.7615630752944 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 17489.835850 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 5509.481250 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = -7201.045846 Step reduced to 0.005 New scale = 1.0450000000000002 ============================== Iteration 4 Current scale = 1.0450000000000002 Pressure = -857.566680 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/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 1000 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7621.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7603.0053154096076 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -2562.108905 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/Al/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 --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 0 | 1 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1014.72 K Uncertainty = 3499.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1014.7184720000000 3502.2157589297221 500 1 0 1 1000 1 0 1 1125 0 1 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 575.516319 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1510.516380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 507.590129 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -6806.721718 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 199.996640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 78.127695 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -816.831277 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/Al/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1061.87 K Uncertainty = 33.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1061.7932165579239 33.909375089501587 500 1 0 1 1000 4 0 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 1061.7932165579239 33.909375089501587 possibilities: current fit 0 1061.7932165579239 33.909375089501587 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 -3.599661 0.127757 995.914192 17.769701 4304.032157 -0.00000504 down 7.020e-08 1000/2 -3.606452 0.128707 1003.324962 17.679607 5546.140218 -0.00000110 down 1.770e-07 1000/3 -3.605210 0.127148 991.166232 17.693727 5262.654010 -0.00000218 down 6.850e-08 1000/4 -3.603723 0.131236 1023.037751 17.734686 4680.941305 -0.00000724 down 4.170e-07 1125/1 -3.462243 0.141858 1105.837335 19.652669 -1611.225489 0.00000397 up 8.620e-05 1125/2 -3.462657 0.143397 1117.836415 19.786380 -6613.784265 0.00000237 up 7.320e-05 1125/3 -3.463659 0.144523 1126.616060 19.786179 -5667.420098 0.00000393 up 8.670e-05 1125/4 -3.462723 0.142743 1112.739055 19.735460 -4544.224040 0.00000368 up 7.810e-05 1250/1 -3.439560 0.159379 1242.419590 20.088295 -6016.127445 0.00000290 up 1.070e-04 1500/1 -3.396123 0.188483 1469.296825 20.662655 -6111.620765 0.00000523 up 1.000e-04 2000/1 -3.322430 0.254077 1980.628070 21.558810 -585.059968 0.00000450 up 2.670e-04 500/1 -3.680913 0.063804 497.374121 17.170562 -4452.297885 0.00000122 up 1.620e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/Al/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1062.01 K Uncertainty = 33.86 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/70f7e6de-30cb-47dd-b5b0-87c7227d1c4c/Al/Dir_lammps/cost_table.out Collected 35 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 35 Total wall time = 4:14:17 Total seconds = 15257 Total GPU hours = 4.24 ====================================