==================================================================================================== 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: -5.9999999999999999E-016 10.168489360000001 -10.168489360000001 -5.9999999999999999E-016 10.168489360000001 10.168489360000001 15.252734040000000 0.0000000000000000 9.0000000000000003E-016 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.380 14.380 15.253 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 4 total: 8 Inverse Matrix is: 2.9014051504480517E-018 -2.9014051504480517E-018 6.5562016447511598E-002 4.9171512335633695E-002 4.9171512335633695E-002 3.8685402005974023E-018 -4.9171512335633695E-002 4.9171512335633695E-002 0.0000000000000000 In SUPER-cell, number of atoms: 96 96 total: 192 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/Dir_lammps ['Li', 'Cl'] elements: ['Li', 'Cl'] counts: [96, 96] 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 = 28510.310100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 18918.542800 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 10961.570610 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 4649.855628 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 21431.736000 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 15736.831740 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 10914.284180 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = 6182.393080 New scale = 1.07 ============================== Iteration 5 Current scale = 1.07 Pressure = 3950.256472 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 21044.806210 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 16980.069400 New scale = 1.09 ============================== Iteration 3 Current scale = 1.09 Pressure = 15025.240500 New scale = 1.1 ============================== Iteration 4 Current scale = 1.1 Pressure = 12479.344240 New scale = 1.11 ============================== Iteration 5 Current scale = 1.11 Pressure = 9738.181690 New scale = 1.12 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.12 ============================== Iteration 1 Current scale = 1.12 Pressure = 16649.424400 New scale = 1.1300000000000001 ============================== Iteration 2 Current scale = 1.1300000000000001 Pressure = 13864.069900 New scale = 1.1400000000000001 ============================== Iteration 3 Current scale = 1.1400000000000001 Pressure = 12511.111930 New scale = 1.15 ============================== Iteration 4 Current scale = 1.15 Pressure = 9080.520550 New scale = 1.15 ============================== Iteration 5 Current scale = 1.15 Pressure = 9082.305450 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/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 = 8282.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8277.4569650454941 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 12529.423990 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 6983.608470 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 3148.575033 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/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 = 8237.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8266.9120180622667 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 6752.455460 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 3868.149200 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/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 = 7571.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 896.40593000000001 7546.6583463052693 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: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3461.754452 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3542.121682 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2977.837770 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: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3116.676780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 4207.224080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 4049.468310 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/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 = 937.15 K Uncertainty = 34.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 936.79787932033059 34.143421668781059 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 1 936.79787932033059 34.143421668781059 possibilities: current fit 0 936.79787932033059 34.143421668781059 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 -3.490711 0.127485 988.840317 23.099895 8740.632295 0.00000592 up 1.600e-05 P1 (1) 1000/2 -3.491136 0.127413 988.282325 22.930615 9923.162460 0.00000616 up 2.580e-05 P1 (1) 1000/3 -3.484367 0.126443 980.757378 23.198980 9239.395830 0.00000748 up 3.890e-05 P1 (1) 1000/4 -3.485420 0.127650 990.119123 23.164539 9390.153030 0.00000724 up 4.130e-05 P1 (1) 1500/1 -3.398415 0.192461 1492.833280 26.748766 6156.425320 0.00000280 up 1.640e-04 P1 (1) 2000/1 -3.330307 0.255724 1983.532650 28.503067 7589.339655 0.00000300 up 3.110e-04 P1 (1) 500/1 -3.609249 0.064473 500.084792 19.409594 -2289.538940 0.00000084 up 9.140e-08 P1 (1) 750/1 -3.564527 0.096044 744.964939 20.743591 -381.899690 0.00000191 up 1.600e-06 P1 (1) 875/1 -3.528330 0.110979 860.808735 21.662988 4032.814850 0.00000487 up 2.360e-06 P1 (1) 875/2 -3.531827 0.112228 870.503087 21.596010 4127.711060 0.00000424 up 6.890e-07 P1 (1) 875/3 -3.534628 0.112678 873.990348 21.566258 2653.192096 0.00000361 up 2.840e-07 P1 (1) 875/4 -3.533371 0.112030 868.966073 21.601110 3663.790555 0.00000377 up 5.910e-07 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/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 = 937.03 K Uncertainty = 34.06 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/Dir_lammps/cost_table.out Collected 42 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 42 Total wall time = 14:21:44 Total seconds = 51704 Total GPU hours = 14.36 ====================================