==================================================================================================== 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 -13.329831540000001 -12.826635260000000 7.2558406399999997 0.0000000000000000 7.6959825700000000 10.883760960000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.330 14.737 13.330 95.768 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 0.0000000000000000 -5.5687689118037405E-002 3.7125126078691603E-002 0.0000000000000000 3.9377149717922007E-002 6.5628570805117803E-002 -7.5019702762125079E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 42 42 total: 84 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps ['K', 'Cl'] elements: ['K', 'Cl'] counts: [42, 42] 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 = 13342.526100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 8264.208430 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 3901.521300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 11305.181730 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 7702.770010 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 4305.101910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 12192.541860 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 10352.858129 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = 8234.636960 New scale = 1.07 ============================== Iteration 4 Current scale = 1.07 Pressure = 6399.341010 New scale = 1.08 ============================== Iteration 5 Current scale = 1.08 Pressure = 4844.564780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 11890.240533 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 9810.495940 New scale = 1.1 ============================== Iteration 3 Current scale = 1.1 Pressure = 8986.780340 New scale = 1.11 ============================== Iteration 4 Current scale = 1.11 Pressure = 7228.391130 New scale = 1.12 ============================== Iteration 5 Current scale = 1.12 Pressure = 5732.418660 New scale = 1.1300000000000001 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/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 = 7610.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7607.4915967756488 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 7801.949529 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 4662.374560 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/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 1250 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.99 K Uncertainty = 7318.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.9873009999999 7336.9032725428624 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 7660.169771 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 5024.117840 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 3280.355950 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/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 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.68 K Uncertainty = 7347.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.6813775000001 7333.3888935553850 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 5658.561390 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 3822.872540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 4106.418940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 4724.968270 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 2341.399320 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 2866.861530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 4367.961040 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1139.62 K Uncertainty = 229.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1139.2512869719560 228.63495152765609 500 1 0 1 1000 1 0 1 1250 2 2 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 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: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 1572.609350 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1375, 1375, 4 Adaptive temp step = 100 1125, 1125, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1217.17 K Uncertainty = 99.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1216.9163010272971 100.46172335182760 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 2 2 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 949.382273 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 1141.045207 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 1420.898090 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 1375, 1375, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1249.56 K Uncertainty = 34.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1249.5650016540446 35.020413578106300 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 2 2 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1249.5650016540446 35.020413578106300 possibilities: current fit 0 1249.5650016540446 35.020413578106300 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 -3.260448 0.127229 990.181023 38.328014 -873.129341 0.00000372 up 2.100e-07 1125/1 -3.234153 0.142959 1112.602455 39.308335 347.959536 0.00000203 up 2.070e-06 1125/2 -3.235741 0.144712 1126.247458 39.166071 -21.171297 0.00000164 up 2.950e-07 1125/3 -3.238114 0.144657 1125.819880 39.103354 -5.458609 0.00000128 up 4.900e-07 1125/4 -3.233373 0.142885 1112.022530 39.257487 -40.971564 0.00000299 up 9.140e-08 1250/1 -3.204263 0.158392 1232.712815 40.423308 810.999281 0.00000563 up 9.270e-07 1250/2 -3.200308 0.158598 1234.311355 40.757247 597.488513 0.00000503 up 3.850e-06 1250/3 -3.193347 0.158817 1236.018600 40.616043 809.702433 0.00000573 up 1.190e-06 1250/4 -3.174476 0.157499 1225.762460 40.629282 3532.435823 0.00001070 up 1.100e-05 1375/1 -3.126191 0.173217 1348.087565 42.019604 4888.564630 0.00001341 up 4.480e-05 1375/2 -3.117808 0.173313 1348.839695 42.301012 4400.264485 0.00001405 up 5.230e-05 1375/3 -3.154780 0.173007 1346.452700 41.925149 2321.559131 0.00000736 up 1.190e-05 1375/4 -3.111646 0.173813 1352.723990 42.710564 5256.277940 0.00001549 up 4.410e-05 1500/1 -3.075814 0.192973 1501.841325 45.432652 3552.894070 0.00000463 up 1.530e-04 2000/1 -2.992297 0.258731 2013.614980 50.366259 3266.109451 0.00000302 up 2.200e-04 500/1 -3.356572 0.064067 498.607954 34.877704 -1121.846708 0.00000019 up 1.930e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1249.50 K Uncertainty = 34.95 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4/KCl/Dir_lammps/cost_table.out Collected 48 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 48 Total wall time = 4:48:20 Total seconds = 17300 Total GPU hours = 4.81 ==================================== /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps ['K', 'Cl'] elements: ['K', 'Cl'] counts: [42, 42] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500, 500, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1249.56 K Uncertainty = 34.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1249.3971505135735 34.834307403650115 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 2 2 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1249.3971505135735 34.834307403650115 possibilities: current fit 0 1249.3971505135735 34.834307403650115 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1312.5000000000000 K next job: 8 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 1375, 1375, 4 Adaptive temp step = 100 1312, 1312, 4 Adaptive temp step = 100 Start running job (temp, id) 1312 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps ['K', 'Cl'] elements: ['K', 'Cl'] counts: [42, 42] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500, 500, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1249.64 K Uncertainty = 34.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1249.4938141955085 34.797498456683968 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 2 2 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1249.4938141955085 34.797498456683968 possibilities: current fit 0 1249.4938141955085 34.797498456683968 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1312.5000000000000 K next job: 8 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 1375, 1375, 4 Adaptive temp step = 100 1312, 1312, 4 Adaptive temp step = 100 Start running job (temp, id) 1312 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 4276.809940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1312 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 5292.884580 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 3488.591380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1312 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3807.569170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1312 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 2825.295240 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 8 Adaptive temp step = 100 Start running job (temp, id) 1250 1400 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3472.030690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1500 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 4038.662010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1600 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3816.668820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1700 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3405.027640 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 6 | 2 | 8 1312 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1279.56 K Uncertainty = 24.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1279.6688341702425 24.795840789175521 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 6 2 8 1312 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1279.6688341702425 24.795840789175521 possibilities: current fit 1 1279.6917066535084 24.780243800573057 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 -3.260448 0.127229 990.181023 38.328014 -873.129341 0.00000372 up 2.100e-07 1125/1 -3.234153 0.142959 1112.602455 39.308335 347.959536 0.00000203 up 2.070e-06 1125/2 -3.235741 0.144712 1126.247458 39.166071 -21.171297 0.00000164 up 2.950e-07 1125/3 -3.238114 0.144657 1125.819880 39.103354 -5.458609 0.00000128 up 4.900e-07 1125/4 -3.233373 0.142885 1112.022530 39.257487 -40.971564 0.00000299 up 9.140e-08 1250/1 -3.204263 0.158392 1232.712815 40.423308 810.999281 0.00000563 up 9.270e-07 1250/2 -3.200308 0.158598 1234.311355 40.757247 597.488513 0.00000503 up 3.850e-06 1250/3 -3.193347 0.158817 1236.018600 40.616043 809.702433 0.00000573 up 1.190e-06 1250/4 -3.174476 0.157499 1225.762460 40.629282 3532.435823 0.00001070 up 1.100e-05 1250/5 -3.187561 0.160136 1246.284770 40.654468 2066.181250 0.00000809 up 2.060e-06 1250/6 -3.204084 0.160676 1250.484010 40.585316 153.891936 0.00000436 up 1.280e-07 1250/7 -3.188376 0.158634 1234.598345 40.467753 2124.751182 0.00000628 up 1.380e-06 1250/8 -3.199362 0.158649 1234.712550 40.450805 1001.614139 0.00000440 up 3.490e-07 1312/1 -3.122588 0.164673 1281.594625 42.415978 4381.955340 0.00000988 up 4.950e-05 1312/2 -3.123898 0.163698 1274.009320 42.284313 4411.540810 0.00001554 up 5.090e-05 1312/3 -3.155926 0.165564 1288.525070 41.945354 2804.078912 0.00000801 up 1.510e-05 1312/4 -3.164988 0.165246 1286.052540 41.530562 2721.515645 0.00000809 up 2.450e-06 1375/1 -3.126191 0.173217 1348.087565 42.019604 4888.564630 0.00001341 up 4.480e-05 1375/2 -3.117808 0.173313 1348.839695 42.301012 4400.264485 0.00001405 up 5.230e-05 1375/3 -3.154780 0.173007 1346.452700 41.925149 2321.559131 0.00000736 up 1.190e-05 1375/4 -3.111646 0.173813 1352.723990 42.710564 5256.277940 0.00001549 up 4.410e-05 1500/1 -3.075814 0.192973 1501.841325 45.432652 3552.894070 0.00000463 up 1.530e-04 2000/1 -2.992297 0.258731 2013.614980 50.366259 3266.109451 0.00000302 up 2.200e-04 500/1 -3.356572 0.064067 498.607954 34.877704 -1121.846708 0.00000019 up 1.930e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 6 | 2 | 8 1312 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1279.69 K Uncertainty = 24.88 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/125cdda1-7a3c-4fef-a24e-6c8de3c218f4_cont2/KCl/Dir_lammps/cost_table.out Collected 65 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 65 Total wall time = 12:45:52 Total seconds = 45952 Total GPU hours = 12.76 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1279.688581786054 STD_LMP = 24.88449634152353 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.19007410 PBE_energy_eV_per_atom = -3.18264845 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.14148300 PBE_energy_eV_per_atom = -3.13847985 DH_LMP_raw_PBE = 0.04859110 eV/atom DH_LMP_PBE = 0.04223948 eV/atom DH_PBE = 0.03781698 eV/atom Cp_solid_PBE = 2.31811239e-04 eV/atom/K Cp_liquid_PBE = 2.16387702e-04 eV/atom/K Cp_avg_PBE = 2.24099470e-04 eV/atom/K DeltaT_PBE = 28.34 K DH_raw_PBE = 0.04416860 eV/atom MT_PBE = 1145.70450210 K