======================================================================================================= 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: -10.055845180000000 5.1506447000000000 1.6378198600000000 4.9995451700000002 10.301289400000000 4.4572242499999994 5.6754840000000001E-002 5.1506447000000000 -10.552268359999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.416 12.287 11.742 87.494 86.289 85.878 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: -8.0368473234779123E-002 3.8326732653062051E-002 3.7150079286550038E-003 3.2358408776801600E-002 6.4716817553603201E-002 3.2358408776801600E-002 1.5362134594839139E-002 3.1794923088250625E-002 -7.8951980771340399E-002 In SUPER-cell, number of atoms: 48 96 total: 144 POSCAR_STRCT atoms = 144 Accepted radius = 11 with 144 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps ['Hf', 'O'] elements: ['Hf', 'O'] counts: [48, 96] 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 = 5269.014963 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -45941.495300 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -21413.117500 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 5269.010772 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -8256.268650 Step reduced to 0.00125 New scale = 1.0012500000000002 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0012500000000002 ============================== Iteration 1 Current scale = 1.0012500000000002 Pressure = 19550.391880 New scale = 1.0112500000000002 ============================== Iteration 2 Current scale = 1.0112500000000002 Pressure = -34045.108900 Step reduced to 0.005 New scale = 1.0062500000000003 ============================== Iteration 3 Current scale = 1.0062500000000003 Pressure = -8186.891360 New scale = 1.0012500000000004 ============================== Iteration 4 Current scale = 1.0012500000000004 Pressure = 19550.427580 Step reduced to 0.0025 New scale = 1.0037500000000004 ============================== Iteration 5 Current scale = 1.0037500000000004 Pressure = 5366.945980 New scale = 1.0062500000000003 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0062500000000003 ============================== Iteration 1 Current scale = 1.0062500000000003 Pressure = 19724.349400 New scale = 1.0162500000000003 ============================== Iteration 2 Current scale = 1.0162500000000003 Pressure = -30113.587600 Step reduced to 0.005 New scale = 1.0112500000000004 ============================== Iteration 3 Current scale = 1.0112500000000004 Pressure = -7236.302444 New scale = 1.0062500000000005 ============================== Iteration 4 Current scale = 1.0062500000000005 Pressure = 19820.807000 Step reduced to 0.0025 New scale = 1.0087500000000005 ============================== Iteration 5 Current scale = 1.0087500000000005 Pressure = 5388.980592 New scale = 1.0112500000000004 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0112500000000004 ============================== Iteration 1 Current scale = 1.0112500000000004 Pressure = 27444.799350 New scale = 1.0212500000000004 ============================== Iteration 2 Current scale = 1.0212500000000004 Pressure = -17324.044510 Step reduced to 0.005 New scale = 1.0162500000000005 ============================== Iteration 3 Current scale = 1.0162500000000005 Pressure = 5695.643820 Step reduced to 0.0025 New scale = 1.0187500000000005 ============================== Iteration 4 Current scale = 1.0187500000000005 Pressure = -10525.610480 Step reduced to 0.00125 New scale = 1.0175000000000005 ============================== Iteration 5 Current scale = 1.0175000000000005 Pressure = 3841.825403 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6638.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6631.7509135116834 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = 39820.421200 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = 13268.454500 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -7882.543080 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = -8798.666277 New scale = 1.0275000000000007 ============================== Iteration 5 Current scale = 1.0275000000000007 Pressure = 3628.180091 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9752.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9736.9490015782885 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = 55134.992090 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = 30920.059033 New scale = 1.0475000000000008 ============================== Iteration 3 Current scale = 1.0475000000000008 Pressure = 6992.930440 New scale = 1.0575000000000008 ============================== Iteration 4 Current scale = 1.0575000000000008 Pressure = -6543.204290 Step reduced to 0.005 New scale = 1.0525000000000009 ============================== Iteration 5 Current scale = 1.0525000000000009 Pressure = -198.277100 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14270.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14286.817221715943 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = 28000.373400 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = 3497.119500 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14393.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14393.127929158280 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = 16153.729430 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = -14517.440050 Step reduced to 0.005 New scale = 1.0325000000000009 ============================== Iteration 3 Current scale = 1.0325000000000009 Pressure = -1294.829327 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = 1763.272390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = 11163.926370 New scale = 1.0425000000000009 ============================== Iteration 2 Current scale = 1.0425000000000009 Pressure = -17601.841850 Step reduced to 0.005 New scale = 1.037500000000001 ============================== Iteration 3 Current scale = 1.037500000000001 Pressure = -4452.188880 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = 1573.965160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = 22176.322200 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = -3459.211460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = 1481.821070 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2872.46 K Uncertainty = 306.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2874.1899621189718 311.81604916060502 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = 22834.679900 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = -8814.349499 Step reduced to 0.005 New scale = 1.0225000000000006 ============================== Iteration 3 Current scale = 1.0225000000000006 Pressure = -2361.349089 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2872.87 K Uncertainty = 183.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2873.3786872529354 184.65192045311932 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0225000000000006 ============================== Iteration 1 Current scale = 1.0225000000000006 Pressure = 8795.403742 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = -27194.778770 Step reduced to 0.005 New scale = 1.0275000000000007 ============================== Iteration 3 Current scale = 1.0275000000000007 Pressure = -6074.124580 New scale = 1.0225000000000009 ============================== Iteration 4 Current scale = 1.0225000000000009 Pressure = 8012.051800 Step reduced to 0.0025 New scale = 1.0250000000000008 ============================== Iteration 5 Current scale = 1.0250000000000008 Pressure = -3028.027772 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0250000000000008 ============================== Iteration 1 Current scale = 1.0250000000000008 Pressure = 3728.667330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0250000000000008 ============================== Iteration 1 Current scale = 1.0250000000000008 Pressure = 1829.120304 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2879.57 K Uncertainty = 116.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2879.2414295754415 115.78247355224521 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 0 4 4 3600 0 1 1 current fit 1 2879.2414295754415 115.78247355224521 possibilities: current fit 0 2879.2414295754415 115.78247355224521 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 -10.048371 0.127971 993.472926 11.993716 -3127.662860 0.00000066 up 1.100e-08 P1 (1) 1500/1 -9.975790 0.193155 1499.520510 12.162054 426.540694 -0.00000079 down 5.480e-08 P1 (1) 2000/1 -9.896507 0.258634 2007.850965 12.353758 1400.848595 -0.00000349 down 2.200e-07 P1 (1) 2400/1 -9.826439 0.307854 2389.957685 12.533666 2659.015280 -0.00000105 down 9.060e-09 P1 (1) 2400/2 -9.831613 0.309998 2406.607895 12.477302 5843.214245 -0.00000375 down 4.600e-08 P1 (1) 2400/3 -9.829679 0.308690 2396.452475 12.490729 4041.768543 -0.00000643 down 1.140e-07 P1 (1) 2400/4 -9.834446 0.311154 2415.576120 12.460935 6479.893240 -0.00000301 down 5.610e-08 P1 (1) 2800/1 -9.742524 0.364286 2828.058335 12.832551 -6286.461098 -0.00000405 down 9.230e-08 P1 (1) 2800/2 -9.733986 0.360029 2795.013575 12.832597 -6006.748025 -0.00000742 down 7.770e-08 P1 (1) 2800/3 -9.685298 0.369362 2867.468325 13.066024 -18675.845815 -0.00001018 down 2.710e-07 P1 (1) 2800/4 -9.566973 0.359581 2791.536015 13.444414 8107.053000 0.00000423 up 6.000e-06 P1 (1) 3200/1 -9.444269 0.411878 3197.528145 14.359647 27410.680350 0.00000592 up 3.490e-05 P1 (1) 3200/2 -9.449210 0.409947 3182.536965 14.259057 25756.312750 0.00000717 up 2.900e-05 P1 (1) 3200/3 -9.433851 0.407504 3163.571725 14.329376 26311.492835 0.00000840 up 3.900e-05 P1 (1) 3200/4 -9.448840 0.407747 3165.462750 14.533833 22427.420160 0.00000306 up 4.580e-05 P1 (1) 3600/1 -9.353867 0.463896 3601.357335 15.091945 15893.490116 0.00000517 up 5.060e-05 P1 (1) 500/1 -10.119162 0.064157 498.070566 11.809053 858.316473 0.00000022 up 4.300e-10 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2878.96 K Uncertainty = 115.13 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/cost_table.out Collected 70 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 70 Total wall time = 17:21:24 Total seconds = 62484 Total GPU hours = 17.36 ====================================