======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 16 32 total: 64 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps ['C', 'B', 'Zr'] elements: ['C', 'B', 'Zr'] counts: [16, 16, 32] 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 = 4255.708040 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 34642.496700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -13244.960560 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 9527.493690 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -2760.079671 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 14256.651730 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -28696.774600 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = -9694.208550 New scale = 1.0075000000000003 ============================== Iteration 4 Current scale = 1.0075000000000003 Pressure = 16800.215589 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 5 Current scale = 1.0100000000000002 Pressure = 4369.377195 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 32012.001730 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -11999.510480 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 11466.521303 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = 1484.937860 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/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 = 6613.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6626.2355808937773 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 43971.585570 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 7277.165020 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -21585.468151 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = -1531.896580 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/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 = 9740.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9756.5632006199539 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 19012.426200 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -16254.203957 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = 10821.897750 Step reduced to 0.0025 New scale = 1.0400000000000005 ============================== Iteration 4 Current scale = 1.0400000000000005 Pressure = 4978.314760 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/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 = 14283.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14316.470419499481 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 19376.095600 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -24464.629960 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -4603.335543 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/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 = 14403.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14389.926685413226 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -9837.001770 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = 5089.402680 Step reduced to 0.0025 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = 1357.623900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -3143.129045 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -2716.768613 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: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 3067.936140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 1149.607810 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 1710.233690 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/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 = 2872.14 K Uncertainty = 309.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2873.1733337585433 308.12726964432170 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 22546.459210 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -17691.268680 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = -5018.552950 New scale = 1.0175000000000005 ============================== Iteration 4 Current scale = 1.0175000000000005 Pressure = 21978.736380 Step reduced to 0.0025 New scale = 1.0200000000000005 ============================== Iteration 5 Current scale = 1.0200000000000005 Pressure = 9361.898190 New scale = 1.0225000000000004 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/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/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 = 2872.42 K Uncertainty = 182.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2872.2840994612461 184.97600006745873 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: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 6533.427040 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -29653.333290 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = -8209.896460 New scale = 1.0225000000000006 ============================== Iteration 4 Current scale = 1.0225000000000006 Pressure = 6345.250120 Step reduced to 0.0025 New scale = 1.0250000000000006 ============================== Iteration 5 Current scale = 1.0250000000000006 Pressure = -678.785760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -10688.757120 Step reduced to 0.005 New scale = 1.0200000000000007 ============================== Iteration 2 Current scale = 1.0200000000000007 Pressure = 16800.463290 Step reduced to 0.0025 New scale = 1.0225000000000006 ============================== Iteration 3 Current scale = 1.0225000000000006 Pressure = 13690.548500 New scale = 1.0250000000000006 ============================== Iteration 4 Current scale = 1.0250000000000006 Pressure = -779.984840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -8228.196060 Step reduced to 0.005 New scale = 1.0200000000000007 ============================== Iteration 2 Current scale = 1.0200000000000007 Pressure = 8382.823118 Step reduced to 0.0025 New scale = 1.0225000000000006 ============================== Iteration 3 Current scale = 1.0225000000000006 Pressure = 9154.653250 New scale = 1.0250000000000006 ============================== Iteration 4 Current scale = 1.0250000000000006 Pressure = -7375.391130 Step reduced to 0.00125 New scale = 1.0237500000000006 ============================== Iteration 5 Current scale = 1.0237500000000006 Pressure = -9208.709920 New scale = 1.0225000000000006 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/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/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 = 2879.24 K Uncertainty = 114.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2879.0330721745545 114.60263683578579 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 2879.0330721745545 114.60263683578579 possibilities: current fit 0 2879.0330721745545 114.60263683578579 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 -8.721840 0.127800 996.488318 14.362366 -1293.494246 -0.00000012 down 2.020e-08 P1 (1) 1500/1 -8.644393 0.192919 1504.241195 14.572321 -4492.890329 -0.00000103 down 2.120e-08 2000/1 -8.536843 0.255146 1989.436325 14.795415 2907.985390 -0.00000050 down 1.610e-07 P1 (1) 2400/1 -8.438538 0.309624 2414.219725 15.119600 -1431.712756 -0.00000072 down 1.440e-06 P1 (1) 2400/2 -8.475048 0.301728 2352.647875 14.959390 3977.692755 -0.00000366 down 3.600e-07 P1 (1) 2400/3 -8.420025 0.303563 2366.955885 15.084177 6683.131830 0.00000817 up 4.900e-08 P1 (1) 2400/4 -8.451979 0.307331 2396.340225 15.076890 -397.270820 0.00000266 up 2.390e-07 P1 (1) 2800/1 -8.358481 0.360186 2808.459510 15.488061 -6178.063932 -0.00000598 down 1.090e-06 P1 (1) 2800/2 -8.304632 0.356228 2777.602100 15.348002 7687.357617 0.00000988 up 3.020e-06 P1 (1) 2800/3 -8.311807 0.357989 2791.330995 15.444364 -807.327657 0.00000121 up 7.310e-07 P1 (1) 2800/4 -8.272866 0.360198 2808.551090 15.339089 -1518.067900 0.00000687 up 2.030e-07 P1 (1) 3200/1 -7.980202 0.403404 3145.443180 16.147219 11953.358595 0.00003074 up 3.830e-05 P1 (1) 3200/2 -8.014441 0.409253 3191.052395 16.169227 1770.187910 0.00001266 up 3.570e-05 P1 (1) 3200/3 -7.957068 0.409635 3194.026440 16.385364 1232.556364 0.00001482 up 6.340e-05 P1 (1) 3200/4 -7.977349 0.402334 3137.100540 16.205835 4472.615425 0.00002176 up 4.260e-05 P1 (1) 3600/1 -7.843816 0.459251 3580.897580 16.810641 -3203.135935 0.00001317 up 7.820e-05 P1 (1) 500/1 -8.794619 0.064807 505.312740 14.071366 -755.573736 -0.00000004 down 3.190e-09 Pmm2 (25) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/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 = 2879.69 K Uncertainty = 115.40 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/48a93745-57ca-4909-978c-853d5b1136ab/C16B16Zr32/Dir_lammps/cost_table.out Collected 69 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 69 Total wall time = 12:28:13 Total seconds = 44893 Total GPU hours = 12.47 ====================================