==================================================================================================== 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: 0.0000000000000000 0.0000000000000000 -14.279774999999999 -6.2172489379008766E-015 13.991261999999999 -2.0000000002795559E-006 14.839974000000002 0.0000000000000000 -2.9999999995311555E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.280 13.991 14.840 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -1.4156853898824726E-008 0.0000000000000000 6.7385562804894397E-002 -1.0010407154720620E-008 7.1473180903909889E-002 2.9943890606764600E-017 -7.0029114604396786E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 180 total: 180 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [180] 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 = 20195.139410 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 2307.693046 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 = 36433.239000 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 20367.388000 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 4589.937600 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 = 28317.942200 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 14165.968480 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 3550.408330 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 = 19205.390530 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 8750.551380 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 422.909220 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/Al/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 = 8276.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8279.0386008198639 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 24769.109800 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 7605.721150 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = -7709.766490 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = -292.916394 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/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 | 1 750 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 759.09 K Uncertainty = 8263.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8240.3572914241413 500 1 0 1 750 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 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 5895.441904 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -7298.452140 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -682.184499 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/Al/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 896.41 K Uncertainty = 7549.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 896.40593000000001 7549.2394345130770 500 1 0 1 750 1 0 1 875 1 0 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 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 875, 875, 4 Adaptive temp step = 100 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -1863.798384 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -3218.416485 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -1136.501008 Converged! Now running full trajectory... Completed! ============================== 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 = 5990.661010 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -6719.985730 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -477.056475 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -852.710953 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -526.803783 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/Al/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 937.01 K Uncertainty = 34.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 936.99033047634134 34.132112403739860 500 1 0 1 750 1 0 1 875 4 0 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 936.99033047634134 34.132112403739860 possibilities: current fit 0 936.99033047634134 34.132112403739860 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 -3.488293 0.127734 990.946862 19.389055 -4094.264140 0.00000565 up 6.280e-05 P1 (1) 1000/2 -3.518387 0.126981 985.105236 18.715796 5408.790200 0.00000450 up 2.900e-05 P1 (1) 1000/3 -3.488718 0.128470 996.659020 19.400355 -4843.052405 0.00000330 up 5.670e-05 P1 (1) 1000/4 -3.485273 0.128719 998.591090 19.431688 -4436.138840 0.00000430 up 5.900e-05 P1 (1) 1500/1 -3.398189 0.192763 1495.430540 20.660492 -6221.065910 0.00000445 up 1.480e-04 P1 (1) 2000/1 -3.322723 0.254056 1970.937755 21.526049 -651.523928 0.00000522 up 2.350e-04 P1 (1) 500/1 -3.681947 0.064571 500.933722 17.133691 -3169.791368 0.00000055 up 4.500e-08 P1 (1) 750/1 -3.649464 0.097566 756.904932 17.157376 9113.684785 -0.00000614 down 3.440e-08 P1 (1) 875/1 -3.613717 0.113106 877.462349 17.618600 5052.223169 -0.00000742 down 7.440e-07 P1 (1) 875/2 -3.624636 0.113911 883.705118 17.524413 4171.503602 -0.00000739 down 7.840e-08 P1 (1) 875/3 -3.600012 0.114796 890.573149 18.113920 -8762.849805 -0.00000883 down 2.170e-06 P1 (1) 875/4 -3.600445 0.114412 887.593557 18.098246 -8340.085820 -0.00000791 down 2.800e-06 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/Al/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 937.14 K Uncertainty = 34.17 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/454f6aa0-9dfe-42c7-9ff1-f7bac6846ede/Al/Dir_lammps/cost_table.out Collected 38 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 38 Total wall time = 18:06:57 Total seconds = 65217 Total GPU hours = 18.12 ====================================