======================================================================================================= 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 12.105204980000000 4.7285430999999996 10.419514039999999 0.0000000000000000 -9.4570861999999991 5.2097570199999996 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.105 11.442 10.797 85.560 90.000 90.000 In UNIT-cell, number of atoms: 8 4 total: 12 Inverse Matrix is: 0.0000000000000000 4.2296325902157907E-002 -8.4592651804315813E-002 -0.0000000000000000 7.6779012622742254E-002 3.8389506311371127E-002 8.2609092671473303E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 80 40 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps ['Mo', 'C'] elements: ['Mo', 'C'] counts: [80, 40] 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 = -16665.174430 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 17788.863260 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 488.785442 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 24424.235400 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -47999.527800 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -11891.502270 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 24424.963000 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 6125.436810 New scale = 1.0025 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 19757.037250 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -49386.808000 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -14610.786046 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 17818.518950 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = 774.605686 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 36744.727180 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -32104.701700 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 4605.758550 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/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 = 6625.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6623.2887779415969 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: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 64153.820200 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 17607.875900 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -27533.570920 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = -17813.653560 New scale = 1.0200000000000005 ============================== Iteration 5 Current scale = 1.0200000000000005 Pressure = 27107.277800 Step reduced to 0.0025 New scale = 1.0225000000000004 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/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 = 9727.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9725.0926693405090 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: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 52531.258800 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 8204.653910 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = -32899.339854 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 4 Current scale = 1.0375000000000005 Pressure = -10759.835240 New scale = 1.0325000000000006 ============================== Iteration 5 Current scale = 1.0325000000000006 Pressure = -2923.528514 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/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 = 14260.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14286.082275658988 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: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = -23760.583527 Step reduced to 0.005 New scale = 1.0275000000000007 ============================== Iteration 2 Current scale = 1.0275000000000007 Pressure = 4829.375960 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/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 = 14462.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14394.484411301190 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: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 872.348911 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 7072.106660 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -47192.074100 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = -24810.448750 New scale = 1.0225000000000006 ============================== Iteration 4 Current scale = 1.0225000000000006 Pressure = 13142.183800 Step reduced to 0.0025 New scale = 1.0250000000000006 ============================== Iteration 5 Current scale = 1.0250000000000006 Pressure = -624.478660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -10929.789230 Step reduced to 0.005 New scale = 1.0200000000000007 ============================== Iteration 2 Current scale = 1.0200000000000007 Pressure = 32663.389200 Step reduced to 0.0025 New scale = 1.0225000000000006 ============================== Iteration 3 Current scale = 1.0225000000000006 Pressure = 4912.104360 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: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = 11580.461700 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = -39835.958570 Step reduced to 0.005 New scale = 1.0325000000000009 ============================== Iteration 3 Current scale = 1.0325000000000009 Pressure = -24854.776770 New scale = 1.027500000000001 ============================== Iteration 4 Current scale = 1.027500000000001 Pressure = 1292.283980 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.027500000000001 ============================== Iteration 1 Current scale = 1.027500000000001 Pressure = 6568.625000 New scale = 1.037500000000001 ============================== Iteration 2 Current scale = 1.037500000000001 Pressure = -18039.554420 Step reduced to 0.005 New scale = 1.032500000000001 ============================== Iteration 3 Current scale = 1.032500000000001 Pressure = -15380.311566 New scale = 1.0275000000000012 ============================== Iteration 4 Current scale = 1.0275000000000012 Pressure = 449.798020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0275000000000012 ============================== Iteration 1 Current scale = 1.0275000000000012 Pressure = 10236.691090 New scale = 1.0375000000000012 ============================== Iteration 2 Current scale = 1.0375000000000012 Pressure = -22823.359000 Step reduced to 0.005 New scale = 1.0325000000000013 ============================== Iteration 3 Current scale = 1.0325000000000013 Pressure = -4186.089000 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 7 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 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2703.89 K Uncertainty = 441.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2699.7168689876671 440.60514377189446 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 2 2 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: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 35895.721400 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -9801.679173 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 9018.707030 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = -6496.716599 Step reduced to 0.00125 New scale = 1.0162500000000003 ============================== Iteration 5 Current scale = 1.0162500000000003 Pressure = -2679.849150 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 /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 7 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 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2745.73 K Uncertainty = 248.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2744.6045324177844 244.32265450237489 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 2 2 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: 1.0162500000000003 ============================== Iteration 1 Current scale = 1.0162500000000003 Pressure = -2678.924550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0162500000000003 ============================== Iteration 1 Current scale = 1.0162500000000003 Pressure = 1275.197320 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0162500000000003 ============================== Iteration 1 Current scale = 1.0162500000000003 Pressure = 3226.962090 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 /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2799.30 K Uncertainty = 113.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2799.2977867099098 115.23150087555489 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 2 2 4 3200 0 4 4 3600 0 1 1 current fit 1 2799.2977867099098 115.23150087555489 possibilities: current fit 0 2799.2977867099098 115.23150087555489 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 -10.281356 0.127825 993.034621 12.797267 2374.413832 0.00000027 up 1.190e-09 1500/1 -10.190878 0.192293 1493.870555 12.969490 268.730841 0.00000009 up 1.540e-08 2000/1 -10.097666 0.257816 2002.896725 13.148560 -260.020726 0.00000055 up 3.560e-08 2400/1 -10.018880 0.310321 2410.794050 13.281632 6389.933643 -0.00000255 down 5.210e-08 2400/2 -10.012785 0.304703 2367.148765 13.261398 9459.002545 -0.00000062 down 7.700e-08 2400/3 -10.002976 0.306077 2377.820470 13.282461 5798.422776 -0.00000346 down 2.600e-08 2400/4 -10.001200 0.311829 2422.510510 13.263224 7892.093118 -0.00000520 down 4.460e-08 2800/1 -9.875506 0.362536 2816.438295 13.618017 -11420.815943 -0.00001766 down 1.560e-07 2800/2 -9.924236 0.361475 2808.196310 13.446242 11315.646603 -0.00000774 down 1.320e-08 2800/3 -9.653355 0.355098 2758.651010 13.912222 -2778.380289 0.00001014 up 7.380e-06 2800/4 -9.688277 0.356005 2765.699125 13.855747 -3791.590735 0.00000986 up 1.340e-05 3200/1 -9.407885 0.405484 3150.089350 14.526846 -5764.992817 0.00001701 up 5.810e-05 3200/2 -9.439286 0.409013 3177.500935 14.467117 -9521.535880 0.00001928 up 5.200e-05 3200/3 -9.432355 0.408526 3173.720030 14.447812 -6959.234849 0.00002429 up 6.870e-05 3200/4 -9.445154 0.418561 3251.675210 14.472257 -9677.236484 0.00000398 up 4.870e-05 3600/1 -9.328018 0.458879 3564.893800 14.851554 -11225.143918 0.00001280 up 1.100e-04 500/1 -10.352200 0.064726 502.836822 12.661003 1206.812543 -0.00000022 down 4.620e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2799.90 K Uncertainty = 113.14 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/8f8fc241-32ce-4c4f-bd20-1368c47187a0/Mo8C4/Dir_lammps/cost_table.out Collected 73 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 73 Total wall time = 17:26:50 Total seconds = 62810 Total GPU hours = 17.45 ====================================