======================================================================================================= 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 -11.598699480000001 7.4301159199999995 7.7216061199999997 0.0000000000000000 7.4301215300000010 -7.7216057199999995 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.599 10.716 10.716 92.204 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 0.0000000000000000 6.7293673971450738E-002 6.7293677457444537E-002 0.0000000000000000 6.4753393780908663E-002 -6.4753344889845757E-002 -8.6216562617587533E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 60 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/c6c287bb-e7c4-4051-8c02-38170abc2174/NbN/Dir_lammps ['Nb', 'N'] elements: ['Nb', 'N'] counts: [60, 60] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = -16729.377240 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 24527.301500 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 2796.008864 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 = 29248.931000 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -55976.262600 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -15231.823300 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 29248.939600 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 6455.598500 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 = 19505.351100 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -60517.186500 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -23234.692740 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 19127.514590 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = -2399.100290 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 = 163527.470000 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 104132.694500 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = 49148.435700 New scale = 1.0350000000000001 ============================== Iteration 4 Current scale = 1.0350000000000001 Pressure = -4267.273438 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/c6c287bb-e7c4-4051-8c02-38170abc2174/NbN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c6c287bb-e7c4-4051-8c02-38170abc2174/NbN/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 = 6627.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6624.5041858565610 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 46518.596400 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 7773.955733 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = -38997.462900 Step reduced to 0.005 New scale = 1.0500000000000003 ============================== Iteration 4 Current scale = 1.0500000000000003 Pressure = -9181.203480 New scale = 1.0450000000000004 ============================== Iteration 5 Current scale = 1.0450000000000004 Pressure = 7712.229680 Step reduced to 0.0025 New scale = 1.0475000000000003 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c6c287bb-e7c4-4051-8c02-38170abc2174/NbN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c6c287bb-e7c4-4051-8c02-38170abc2174/NbN/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 = 9745.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9739.2629624219990 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: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 42866.729900 New scale = 1.0575000000000003 ============================== Iteration 2 Current scale = 1.0575000000000003 Pressure = 27078.134700 New scale = 1.0675000000000003 ============================== Iteration 3 Current scale = 1.0675000000000003 Pressure = 1877.903800 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c6c287bb-e7c4-4051-8c02-38170abc2174/NbN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c6c287bb-e7c4-4051-8c02-38170abc2174/NbN/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 = 14260.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14228.719065225421 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: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 29267.767800 New scale = 1.0575000000000003 ============================== Iteration 2 Current scale = 1.0575000000000003 Pressure = -1603.842220 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c6c287bb-e7c4-4051-8c02-38170abc2174/NbN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c6c287bb-e7c4-4051-8c02-38170abc2174/NbN/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 = 14373.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14420.830926302373 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: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 3009.927440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 10006.086365 New scale = 1.0575000000000003 ============================== Iteration 2 Current scale = 1.0575000000000003 Pressure = -37682.681110 Step reduced to 0.005 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = -17247.980120 New scale = 1.0475000000000005 ============================== Iteration 4 Current scale = 1.0475000000000005 Pressure = -3946.819925 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 1376.622919 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: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = -6236.034480 Step reduced to 0.005 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = 4919.929715 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 3812.536650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 17394.667560 New scale = 1.0625000000000004 ============================== Iteration 2 Current scale = 1.0625000000000004 Pressure = -8672.360000 Step reduced to 0.005 New scale = 1.0575000000000006 ============================== Iteration 3 Current scale = 1.0575000000000006 Pressure = 200.199380 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c6c287bb-e7c4-4051-8c02-38170abc2174/NbN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c6c287bb-e7c4-4051-8c02-38170abc2174/NbN/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 8 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 | 3 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2475.68 K Uncertainty = 358.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2475.4128741258187 358.64891175793070 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 3 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 16907.722450 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = -12356.697390 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = 10986.560860 Step reduced to 0.0025 New scale = 1.0425000000000002 ============================== Iteration 4 Current scale = 1.0425000000000002 Pressure = -8245.387140 Step reduced to 0.00125 New scale = 1.0412500000000002 ============================== Iteration 5 Current scale = 1.0412500000000002 Pressure = 4302.010900 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/c6c287bb-e7c4-4051-8c02-38170abc2174/NbN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c6c287bb-e7c4-4051-8c02-38170abc2174/NbN/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 8 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 | 1 | 3 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2609.67 K Uncertainty = 242.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2608.2701309663080 243.55001926227396 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 1 3 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: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = -5207.464560 Step reduced to 0.005 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = 25373.281500 Step reduced to 0.0025 New scale = 1.0387500000000003 ============================== Iteration 3 Current scale = 1.0387500000000003 Pressure = 10194.067890 New scale = 1.0412500000000002 ============================== Iteration 4 Current scale = 1.0412500000000002 Pressure = -4688.751460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = -6520.424950 Step reduced to 0.005 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = 30358.095000 Step reduced to 0.0025 New scale = 1.0387500000000003 ============================== Iteration 3 Current scale = 1.0387500000000003 Pressure = 10598.346900 New scale = 1.0412500000000002 ============================== Iteration 4 Current scale = 1.0412500000000002 Pressure = 9679.605630 New scale = 1.0437500000000002 ============================== Iteration 5 Current scale = 1.0437500000000002 Pressure = -10160.685620 Step reduced to 0.00125 New scale = 1.0425000000000002 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = -1328.248172 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/c6c287bb-e7c4-4051-8c02-38170abc2174/NbN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c6c287bb-e7c4-4051-8c02-38170abc2174/NbN/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 8 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 | 1 | 3 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2718.63 K Uncertainty = 105.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2718.0792613691779 106.02646484535288 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 3200 0 4 4 3600 0 1 1 current fit 1 2718.0792613691779 106.02646484535288 possibilities: current fit 0 2718.0792613691779 106.02646484535288 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 -10.160094 0.128524 998.465767 11.340999 4054.428515 0.00000019 up 1.160e-08 Cm (8) 1500/1 -10.086295 0.193322 1501.861530 11.490838 -4063.458678 0.00000034 up 4.340e-09 Pm (6) 2000/1 -9.804774 0.259409 2015.270645 12.429136 149.272685 -0.00000382 down 1.540e-06 P1 (1) 2400/1 -9.753113 0.306184 2378.650920 12.784915 7125.223350 -0.00001032 down 7.200e-08 P1 (1) 2400/2 -9.757854 0.306137 2378.285060 12.795616 4762.784735 -0.00001354 down 2.140e-07 P1 (1) 2400/3 -9.721211 0.308443 2396.199675 12.692244 7528.279457 -0.00000701 down 3.480e-07 P1 (1) 2400/4 -9.750974 0.312676 2429.084570 12.713028 5460.697170 -0.00000233 down 1.120e-06 P1 (1) 2800/1 -9.630781 0.362435 2815.653715 13.090079 -3495.219964 -0.00000840 down 2.040e-06 P1 (1) 2800/2 -9.582223 0.358775 2787.215815 13.069633 14062.976082 0.00000568 up 8.010e-06 P1 (1) 2800/3 -9.592899 0.358961 2788.665590 13.120283 -4931.387230 -0.00000148 down 3.550e-06 P1 (1) 2800/4 -9.490813 0.354862 2756.819640 13.585141 8974.491193 0.00001467 up 9.460e-06 P1 (1) 3200/1 -9.292815 0.412653 3205.781130 14.726144 309.452034 0.00001137 up 8.650e-05 P1 (1) 3200/2 -9.306438 0.412282 3202.896920 14.431827 17681.109555 0.00002062 up 6.870e-05 P1 (1) 3200/3 -9.310450 0.403589 3135.365090 14.200149 16017.843344 0.00002206 up 6.150e-05 P1 (1) 3200/4 -9.302068 0.415341 3226.658610 14.683033 -3952.213960 0.00001113 up 3.900e-05 P1 (1) 3600/1 -9.192275 0.454943 3534.322420 15.123446 3139.100784 0.00001217 up 5.460e-05 P1 (1) 500/1 -10.227927 0.063791 495.572131 11.240064 1494.431573 0.00000004 up 1.180e-09 P-6m2 (187) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/c6c287bb-e7c4-4051-8c02-38170abc2174/NbN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c6c287bb-e7c4-4051-8c02-38170abc2174/NbN/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 8 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 | 1 | 3 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2718.67 K Uncertainty = 105.45 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/c6c287bb-e7c4-4051-8c02-38170abc2174/NbN/Dir_lammps/cost_table.out Collected 71 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 71 Total wall time = 30:29:47 Total seconds = 109787 Total GPU hours = 30.50 ====================================