======================================================================================================= 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: 4.2561666799999998 0.0000000000000000 -9.8291953900000006 9.2216951399999996 -4.0127537599999998 3.6859482899999998 -3.5468039000000000 -10.031884399999999 -1.2286494499999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.711 10.711 10.711 88.492 91.508 88.492 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 3.4138499991428560E-002 8.0325881770335311E-002 -3.2130352708134129E-002 -1.4199681067157128E-003 -3.2659386938166890E-002 -8.6618414608582994E-002 -8.6955322375710895E-002 3.4782128950284354E-002 -1.3912851580113746E-002 In SUPER-cell, number of atoms: 117 total: 117 POSCAR_STRCT atoms = 117 Accepted radius = 11 with 117 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps ['Ni'] elements: ['Ni'] counts: [117] solid atom IDs: 1:117 liquid atom IDs: 118:234 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 = 11346.564550 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -35250.187200 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -12726.862600 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 11346.565870 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -891.119980 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 55992.859700 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = 5731.992142 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = -39556.005800 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = -19192.718970 New scale = 1.0125000000000004 ============================== Iteration 5 Current scale = 1.0125000000000004 Pressure = 5725.888269 Step reduced to 0.0025 New scale = 1.0150000000000003 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 46969.993500 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 4546.327758 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 41003.976900 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = 2618.688480 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7245.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7246.2911841483192 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -16876.537100 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 3881.030105 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7280.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7272.2155895542173 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 15250.808110 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -24468.269300 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -5716.963360 New scale = 1.0250000000000006 ============================== Iteration 4 Current scale = 1.0250000000000006 Pressure = 13374.208600 Step reduced to 0.0025 New scale = 1.0275000000000005 ============================== Iteration 5 Current scale = 1.0275000000000005 Pressure = 2027.161003 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/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 1625 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1655.45 K Uncertainty = 7011.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1655.4482070000001 7017.6273247438294 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 5585.647410 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = -34220.792700 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = -9841.908536 New scale = 1.0275000000000007 ============================== Iteration 4 Current scale = 1.0275000000000007 Pressure = 3736.436788 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = 8630.875300 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = -35686.224100 Step reduced to 0.005 New scale = 1.0325000000000009 ============================== Iteration 3 Current scale = 1.0325000000000009 Pressure = -10803.312150 New scale = 1.027500000000001 ============================== Iteration 4 Current scale = 1.027500000000001 Pressure = 1618.670817 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.027500000000001 ============================== Iteration 1 Current scale = 1.027500000000001 Pressure = 1408.929174 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 2584.009968 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 2613.807893 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -642.673418 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 1724.9803187689954 STD_LMP = 33.626575390598866 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.53043137 PBE_energy_eV_per_atom = -5.26671058 N_solid_PBE = 5 SEM_lammps_solid_PBE = 1.42358809e-02 eV/atom SEM_PBE_solid = 1.32091180e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.31902208 PBE_energy_eV_per_atom = -5.07943284 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 5.46463993e-03 eV/atom SEM_PBE_liquid = 5.52120065e-03 eV/atom DH_LMP_raw_PBE = 0.21140929 eV/atom DH_LMP_PBE = 0.20920741 eV/atom DH_PBE = 0.18507585 eV/atom STD_DH_LMP_PBE = 1.52486916e-02 eV/atom STD_DH_PBE = 1.43165797e-02 eV/atom COV_DH_PBE_LMP = 2.15618907e-04 (eV/atom)^2 Cp_solid_PBE = 2.20188034e-05 eV/atom/K Cp_liquid_PBE = 2.20188034e-05 eV/atom/K Cp_avg_PBE = 2.20188034e-05 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.18727773 eV/atom MT_PBE = 1526.00813990 K STD_PBE = 35.42599955 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 1724.9803187689954 STD_LMP = 33.626575390598866 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.53043137 R2SCAN_energy_eV_per_atom = -11.65247358 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 1.42358809e-02 eV/atom SEM_R2SCAN_solid = 1.44298154e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.31902208 R2SCAN_energy_eV_per_atom = -11.44312357 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 5.46463993e-03 eV/atom SEM_R2SCAN_liquid = 4.68843245e-03 eV/atom DH_LMP_raw_R2SCAN = 0.21140929 eV/atom DH_LMP_R2SCAN = 0.20920741 eV/atom DH_R2SCAN = 0.20714813 eV/atom STD_DH_LMP_R2SCAN = 1.52486916e-02 eV/atom STD_DH_R2SCAN = 1.51723753e-02 eV/atom COV_DH_R2SCAN_LMP = 2.28769098e-04 (eV/atom)^2 Cp_solid_R2SCAN = 2.20188034e-05 eV/atom/K Cp_liquid_R2SCAN = 2.20188034e-05 eV/atom/K Cp_avg_R2SCAN = 2.20188034e-05 eV/atom/K DeltaT_R2SCAN = 100.00 K DH_raw_R2SCAN = 0.20935001 eV/atom MT_R2SCAN = 1708.00095450 K STD_R2SCAN = 38.17894618 K === DFT corrections end === Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/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 1625 | 4 | 0 | 4 1750 | 1 | 3 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1746.11 K Uncertainty = 6047.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1746.1089854639999 6047.8986444741531 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 1 3 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -8061.865573 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 7449.108340 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 867.085510 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 1 | 3 | 4 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1745.05 K Uncertainty = 93.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1745.5224213421816 94.617301085332926 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 1 3 4 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 187running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 8026.160240 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -32239.112700 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -16897.051200 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = 3713.529440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 3995.677734 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 825.190315 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1724.80 K Uncertainty = 33.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1724.6643253494078 33.688740168825163 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 1 3 4 1875 0 4 4 2000 0 1 1 current fit 1 1724.6643253494078 33.688740168825163 possibilities: current fit 0 1724.6643253494078 33.688740168825163 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 -5.636815 0.128318 996.974145 11.237745 -5526.946724 0.00000064 up 2.060e-08 P1 (1) 1500/1 -5.569020 0.194914 1514.395485 11.312482 18611.204350 -0.00000435 down 1.200e-07 P1 (1) 1625/1 -5.545459 0.208273 1618.182315 11.344532 24844.933050 -0.00000600 down 1.360e-07 P1 (1) 1625/2 -5.543281 0.213307 1657.295010 11.429953 12054.244410 -0.00001680 down 2.140e-07 P1 (1) 1625/3 -5.479958 0.210003 1631.624655 11.609865 7880.607005 -0.00000645 down 9.400e-07 P1 (1) 1625/4 -5.551009 0.212821 1653.519340 11.353003 21476.424550 -0.00000672 down 1.080e-07 P1 (1) 1750/1 -5.324474 0.223985 1740.260435 12.202929 -835.812680 0.00000930 up 3.340e-05 P1 (1) 1750/2 -5.522247 0.229176 1780.593690 11.484535 14516.180100 -0.00001248 down 3.880e-08 P1 (1) 1750/3 -5.322915 0.224096 1741.125135 12.277109 -10039.526115 0.00000558 up 2.130e-05 P1 (1) 1750/4 -5.318167 0.226362 1758.730675 12.317704 -12048.138365 0.00000317 up 2.960e-05 P1 (1) 1875/1 -5.297332 0.237310 1843.786005 12.301886 560.784120 0.00001070 up 3.490e-05 P1 (1) 1875/2 -5.296636 0.236980 1841.224850 12.351358 -6049.861399 0.00000844 up 4.180e-05 P1 (1) 1875/3 -5.290591 0.240331 1867.263165 12.397712 -8429.162900 0.00000775 up 5.180e-05 P1 (1) 1875/4 -5.286016 0.242869 1886.981970 12.469165 -15104.767835 0.00000448 up 4.400e-05 P1 (1) 2000/1 -5.256698 0.254676 1978.718340 12.571024 -12981.799100 0.00000525 up 4.800e-05 P1 (1) 500/1 -5.707975 0.064290 499.503513 10.988109 -52.690232 -0.00000010 down 4.850e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1724.98 K Uncertainty = 33.63 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/4842432c-6be7-4d2f-9b74-e643f641207f/Ni/Dir_lammps/cost_table.out Collected 58 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 58 Total wall time = 2:09:26 Total seconds = 7766 Total GPU hours = 2.16 ====================================