======================================================================================================= 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: -9.2829169500000006 0.0000000000000000 6.6104225799999998 4.6414569599999993 -8.0392422299999993 6.6104225799999998 4.6414599900000013 8.0392422299999993 6.6104225799999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.396 11.396 11.396 89.730 89.730 89.730 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -7.1816506627980406E-002 3.5908253313990203E-002 3.5908253313990203E-002 1.3533863577675297E-008 -6.2194923364189247E-002 6.2194909830325669E-002 5.0425419751808566E-002 5.0425419751808566E-002 5.0425419751808566E-002 In SUPER-cell, number of atoms: 54 108 total: 162 POSCAR_STRCT atoms = 162 Accepted radius = 11 with 162 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps ['Ta', 'B'] elements: ['Ta', 'B'] counts: [54, 108] solid atom IDs: 1:162 liquid atom IDs: 163:324 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 = -2556.062390 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 = 31756.683000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -43391.885200 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -7142.509040 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 31757.271000 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 11911.392310 New scale = 1.0050000000000001 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 27969.560900 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -43036.396100 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -9940.830000 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 27814.594300 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = 8356.137692 New scale = 1.0100000000000002 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 = 139646.581000 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 86839.776600 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 37562.276840 New scale = 1.0400000000000003 ============================== Iteration 4 Current scale = 1.0400000000000003 Pressure = -21561.860900 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 5 Current scale = 1.0350000000000004 Pressure = -7609.962986 New scale = 1.0300000000000005 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/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 = 6613.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6608.2634988548516 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 85529.584300 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 37666.886000 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -13410.818730 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = 5742.834750 Step reduced to 0.0025 New scale = 1.0475000000000005 ============================== Iteration 5 Current scale = 1.0475000000000005 Pressure = -838.907030 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10804.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10799.915671189272 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 2319.3414678790255 STD_LMP = 111.84343529091736 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.59608938 PBE_energy_eV_per_atom = -8.60896458 N_solid_PBE = 5 SEM_lammps_solid_PBE = 9.85479387e-03 eV/atom SEM_PBE_solid = 9.77147829e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.47891296 PBE_energy_eV_per_atom = -8.49233286 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 1.90890742e-02 eV/atom SEM_PBE_liquid = 1.83223399e-02 eV/atom DH_LMP_raw_PBE = 0.11717642 eV/atom DH_LMP_PBE = 0.02026883 eV/atom DH_PBE = 0.01972412 eV/atom STD_DH_LMP_PBE = 2.14827772e-02 eV/atom STD_DH_PBE = 2.07651132e-02 eV/atom COV_DH_PBE_LMP = 4.45285110e-04 (eV/atom)^2 Cp_solid_PBE = 3.02836227e-04 eV/atom/K Cp_liquid_PBE = 3.02836227e-04 eV/atom/K Cp_avg_PBE = 3.02836227e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.11663172 eV/atom MT_PBE = 2257.01151685 K STD_PBE = 180.75991274 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2319.3414678790255 STD_LMP = 111.84343529091736 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.59608938 R2SCAN_energy_eV_per_atom = -21.29738450 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 9.85479387e-03 eV/atom SEM_R2SCAN_solid = 9.73458777e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.47891296 R2SCAN_energy_eV_per_atom = -21.17662436 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 1.90890742e-02 eV/atom SEM_R2SCAN_liquid = 1.91941322e-02 eV/atom DH_LMP_raw_R2SCAN = 0.11717642 eV/atom DH_LMP_R2SCAN = 0.02026883 eV/atom DH_R2SCAN = 0.02385255 eV/atom STD_DH_LMP_R2SCAN = 2.14827772e-02 eV/atom STD_DH_R2SCAN = 2.15215452e-02 eV/atom COV_DH_R2SCAN_LMP = 4.61485286e-04 (eV/atom)^2 Cp_solid_R2SCAN = 3.02836227e-04 eV/atom/K Cp_liquid_R2SCAN = 3.02836227e-04 eV/atom/K Cp_avg_R2SCAN = 3.02836227e-04 eV/atom/K DeltaT_R2SCAN = 320.00 K DH_raw_R2SCAN = 0.12076014 eV/atom MT_R2SCAN = 2729.42284166 K STD_R2SCAN = 478.35166775 K === DFT corrections end === Pressure = 59836.973400 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 5941.094827 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -43938.059800 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = -11225.656130 New scale = 1.0400000000000007 ============================== Iteration 5 Current scale = 1.0400000000000007 Pressure = 7466.897940 Step reduced to 0.0025 New scale = 1.0425000000000006 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 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 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10837.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10857.339711169143 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 11707.187490 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -28019.239890 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = 1479.684990 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 4718.828680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -6487.334414 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 2 Current scale = 1.0300000000000007 Pressure = 29335.400500 Step reduced to 0.0025 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = 28458.799241 New scale = 1.0350000000000006 ============================== Iteration 4 Current scale = 1.0350000000000006 Pressure = 4705.991680 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = -3057.108610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = -6969.485721 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = 22123.439600 Step reduced to 0.0025 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = 6562.459130 New scale = 1.0425000000000006 ============================== Iteration 4 Current scale = 1.0425000000000006 Pressure = 6930.786069 New scale = 1.0450000000000006 ============================== Iteration 5 Current scale = 1.0450000000000006 Pressure = -18686.064805 Step reduced to 0.00125 New scale = 1.0437500000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0437500000000006 ============================== Iteration 1 Current scale = 1.0437500000000006 Pressure = -12400.741740 Step reduced to 0.005 New scale = 1.0387500000000007 ============================== Iteration 2 Current scale = 1.0387500000000007 Pressure = 13606.695810 Step reduced to 0.0025 New scale = 1.0412500000000007 ============================== Iteration 3 Current scale = 1.0412500000000007 Pressure = -8118.465970 Step reduced to 0.00125 New scale = 1.0400000000000007 ============================== Iteration 4 Current scale = 1.0400000000000007 Pressure = 10970.882660 Step reduced to 0.000625 New scale = 1.0406250000000008 ============================== Iteration 5 Current scale = 1.0406250000000008 Pressure = -1473.062354 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2373.13 K Uncertainty = 9555.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2373.1287594102000 9559.3515550562170 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 8204.479890 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = -35200.079440 Step reduced to 0.005 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = -22689.534500 New scale = 1.0475000000000008 ============================== Iteration 4 Current scale = 1.0475000000000008 Pressure = 120.405280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = 13111.380510 New scale = 1.0575000000000008 ============================== Iteration 2 Current scale = 1.0575000000000008 Pressure = -38585.438820 Step reduced to 0.005 New scale = 1.0525000000000009 ============================== Iteration 3 Current scale = 1.0525000000000009 Pressure = -17997.983820 New scale = 1.047500000000001 ============================== Iteration 4 Current scale = 1.047500000000001 Pressure = 8705.707045 Step reduced to 0.0025 New scale = 1.050000000000001 ============================== Iteration 5 Current scale = 1.050000000000001 Pressure = -9986.991180 Step reduced to 0.00125 New scale = 1.048750000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.048750000000001 ============================== Iteration 1 Current scale = 1.048750000000001 Pressure = -1457.824617 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2319.33 K Uncertainty = 112.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2318.7820668545155 112.51599363871590 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 4 4 current fit 1 2318.7820668545155 112.51599363871590 possibilities: current fit 0 2318.7820668545155 112.51599363871590 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 -8.924447 0.127194 987.065307 9.497623 -4139.542920 0.00000094 up 5.560e-09 P6/mmm (191) 1500/1 -8.852718 0.192531 1494.099325 9.631901 -2301.339169 -0.00000005 down 1.430e-08 P6/mmm (191) 2000/1 -8.627116 0.258480 2005.876905 10.103496 -8983.258085 -0.00000942 down 1.020e-06 P1 (1) 2000/2 -8.616001 0.261297 2027.737750 10.153443 445.443657 -0.00001155 down 1.670e-06 P1 (1) 2000/3 -8.570733 0.257430 1997.730455 10.201915 7608.244279 -0.00000695 down 1.590e-07 P1 (1) 2000/4 -8.616219 0.258445 2005.611095 10.167052 12007.659620 -0.00001097 down 1.270e-06 P1 (1) 2400/1 -8.486375 0.308573 2394.614610 10.414560 6783.457568 -0.00001063 down 3.230e-06 P1 (1) 2400/2 -8.473688 0.310251 2407.634920 10.450510 3392.654820 -0.00000870 down 5.320e-06 P1 (1) 2400/3 -8.502946 0.309217 2399.615540 10.413437 7799.919970 -0.00001282 down 1.820e-06 P1 (1) 2400/4 -8.442517 0.309282 2400.121090 10.505863 1581.669295 -0.00000407 down 5.670e-06 P1 (1) 2800/1 -8.348048 0.359944 2793.270940 10.787741 -13183.325600 -0.00000664 down 6.850e-06 P1 (1) 2800/2 -8.303693 0.360169 2795.014450 10.898967 -6765.210886 -0.00000144 down 3.150e-06 P1 (1) 2800/3 -8.350372 0.360815 2800.026915 10.764291 -4260.250035 -0.00000577 down 1.010e-05 P1 (1) 2800/4 -8.321091 0.361875 2808.253020 10.809811 -5635.165820 -0.00000251 down 1.240e-05 P1 (1) 500/1 -8.995995 0.064204 498.241902 9.341625 3413.609255 -0.00000009 down 5.030e-09 P6/mmm (191) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2319.34 K Uncertainty = 111.84 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/cost_table.out Collected 70 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 70 Total wall time = 3:09:51 Total seconds = 11391 Total GPU hours = 3.16 ====================================