======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: 5.5212615999999999 0.0000000000000000 -12.750806030000000 11.962734139999998 -5.2054949199999996 4.7815522800000005 -4.6010496500000002 -13.013737299999999 -1.5938507800000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.895 13.895 13.895 88.492 91.508 88.492 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 2.6316294444272768E-002 6.1920692475831512E-002 -2.4768276990332603E-002 -1.0946101416026896E-003 -2.5176105548790833E-002 -6.6771434710026431E-002 -6.7031123524239164E-002 2.6812449409695668E-002 -1.0724979763878267E-002 In SUPER-cell, number of atoms: 117 117 total: 234 POSCAR_STRCT atoms = 234 Accepted radius = 14 with 234 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps ['Nb', 'C'] elements: ['Nb', 'C'] counts: [117, 117] solid atom IDs: 1:234 liquid atom IDs: 235:468 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 = -11482.097800 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 22648.114500 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 5366.989583 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -11482.081400 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -3098.044675 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 23178.858600 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -46118.398300 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -12383.456558 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 23859.609700 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 4714.786160 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00125 ============================== Iteration 1 Current scale = 1.00125 Pressure = 61071.745900 New scale = 1.01125 ============================== Iteration 2 Current scale = 1.01125 Pressure = -11952.696080 Step reduced to 0.005 New scale = 1.00625 ============================== Iteration 3 Current scale = 1.00625 Pressure = 26586.327800 Step reduced to 0.0025 New scale = 1.00875 ============================== Iteration 4 Current scale = 1.00875 Pressure = 16235.268070 New scale = 1.01125 ============================== Iteration 5 Current scale = 1.01125 Pressure = -1317.989506 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.01125 ============================== Iteration 1 Current scale = 1.01125 Pressure = 95370.509300 New scale = 1.02125 ============================== Iteration 2 Current scale = 1.02125 Pressure = 36586.933600 New scale = 1.03125 ============================== Iteration 3 Current scale = 1.03125 Pressure = -6484.786460 Step reduced to 0.005 New scale = 1.02625 ============================== Iteration 4 Current scale = 1.02625 Pressure = 7472.916736 Step reduced to 0.0025 New scale = 1.02875 ============================== Iteration 5 Current scale = 1.02875 Pressure = -4649.122860 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/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 = 6623.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6629.0378053125551 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: 1.02875 ============================== Iteration 1 Current scale = 1.02875 Pressure = 49548.159100 New scale = 1.03875 ============================== Iteration 2 Current scale = 1.03875 Pressure = -8285.077070 Step reduced to 0.005 New scale = 1.0337500000000002 ============================== Iteration 3 Current scale = 1.0337500000000002 Pressure = 17600.385200 Step reduced to 0.0025 New scale = 1.0362500000000001 ============================== Iteration 4 Current scale = 1.0362500000000001 Pressure = 14152.109170 New scale = 1.03875 ============================== Iteration 5 Current scale = 1.03875 Pressure = 1825.273059 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/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 = 9756.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9736.5226322182079 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: 1.03875 ============================== Iteration 1 Current scale = 1.03875 Pressure = 38700.676800 New scale = 1.04875 ============================== Iteration 2 Current scale = 1.04875 Pressure = 2255.960270 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/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 = 14258.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14282.672343288488 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: 1.03875 ============================== Iteration 1 Current scale = 1.03875 Pressure = 20336.794310 New scale = 1.04875 ============================== Iteration 2 Current scale = 1.04875 Pressure = -16306.661870 Step reduced to 0.005 New scale = 1.0437500000000002 ============================== Iteration 3 Current scale = 1.0437500000000002 Pressure = 5395.399710 Step reduced to 0.0025 New scale = 1.0462500000000001 ============================== Iteration 4 Current scale = 1.0462500000000001 Pressure = -5831.329440 Step reduced to 0.00125 New scale = 1.0450000000000002 ============================== Iteration 5 Current scale = 1.0450000000000002 Pressure = 71.306984 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/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 = 14425.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14361.021120061190 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: 1.03875 ============================== Iteration 1 Current scale = 1.03875 === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 2878.761079467798 STD_LMP = 114.91485867969942 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 2878.761079467798 STD_LMP = 114.91485867969942 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end === Pressure = 867.020779 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.03875 ============================== Iteration 1 Current scale = 1.03875 Pressure = 1700.184250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.03875 ============================== Iteration 1 Current scale = 1.03875 Pressure = 960.909790 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: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -982.417464 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -3516.625098 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -4724.640535 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2874.66 K Uncertainty = 307.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2873.9599990591419 309.25311209004184 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.02875 ============================== Iteration 1 Current scale = 1.02875 Pressure = 22970.596720 New scale = 1.03875 ============================== Iteration 2 Current scale = 1.03875 Pressure = -20808.250862 Step reduced to 0.005 New scale = 1.0337500000000002 ============================== Iteration 3 Current scale = 1.0337500000000002 Pressure = 1916.842277 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/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2873.79 K Uncertainty = 185.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2873.9814243033147 184.93614558654559 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0337500000000002 ============================== Iteration 1 Current scale = 1.0337500000000002 Pressure = 3535.341762 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0337500000000002 ============================== Iteration 1 Current scale = 1.0337500000000002 Pressure = 10205.578870 New scale = 1.0437500000000002 ============================== Iteration 2 Current scale = 1.0437500000000002 Pressure = -45481.583670 Step reduced to 0.005 New scale = 1.0387500000000003 ============================== Iteration 3 Current scale = 1.0387500000000003 Pressure = -16269.835440 New scale = 1.0337500000000004 ============================== Iteration 4 Current scale = 1.0337500000000004 Pressure = 5205.078448 Step reduced to 0.0025 New scale = 1.0362500000000003 ============================== Iteration 5 Current scale = 1.0362500000000003 Pressure = -10661.264773 Step reduced to 0.00125 New scale = 1.0350000000000004 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -2540.738560 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/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2879.26 K Uncertainty = 115.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2879.0467445713662 115.16358332650414 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 0 4 4 3600 0 1 1 current fit 1 2879.0467445713662 115.16358332650414 possibilities: current fit 0 2879.0467445713662 115.16358332650414 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 -9.993133 0.127596 989.236945 11.719297 -981.860065 -0.00000002 down 5.820e-10 P1 (1) 1500/1 -9.897348 0.192343 1491.212835 11.958613 -5624.972978 0.00000122 up 1.330e-08 P1 (1) 2000/1 -9.806343 0.256763 1990.660135 11.989399 27758.489750 -0.00002660 down 1.370e-07 P1 (1) 2400/1 -9.705204 0.315363 2444.980400 12.294340 10877.399755 -0.00002794 down 6.480e-08 P1 (1) 2400/2 -9.684043 0.313351 2429.382945 12.443420 -8197.146819 -0.00003658 down 9.740e-07 P1 (1) 2400/3 -9.705994 0.317853 2464.287145 12.379652 -7348.816371 -0.00003983 down 1.230e-06 P1 (1) 2400/4 -9.737267 0.310389 2406.417795 12.220169 12388.804117 -0.00003838 down 3.450e-07 P1 (1) 2800/1 -9.647319 0.373925 2899.000755 12.558261 -12461.385270 -0.00003858 down 1.240e-06 P1 (1) 2800/2 -9.624657 0.367138 2846.383865 12.651601 -22941.876650 -0.00003731 down 1.100e-06 P1 (1) 2800/3 -9.565420 0.371242 2878.200060 12.792815 -17865.255150 -0.00003013 down 5.390e-07 P1 (1) 2800/4 -9.543180 0.367824 2851.706590 12.848934 -17594.786745 -0.00003117 down 3.630e-06 P1 (1) 3200/1 -9.352622 0.415951 3224.826725 13.196044 -6627.318969 -0.00001411 down 1.220e-05 P1 (1) 3200/2 -9.336467 0.409773 3176.927790 13.254170 -6309.306142 -0.00000996 down 3.390e-06 P1 (1) 3200/3 -9.379924 0.417059 3233.418800 13.148254 -9040.288476 -0.00001732 down 9.520e-06 P1 (1) 3200/4 -9.378970 0.412547 3198.434340 13.203210 -12069.990658 -0.00002126 down 1.130e-05 P1 (1) 3600/1 -9.136685 0.457102 3543.870125 13.672896 1876.486386 0.00000676 up 1.670e-05 P1 (1) 500/1 -10.060258 0.064265 498.242026 11.575469 789.959396 -0.00000009 down 1.120e-09 Fm-3m (225) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2878.76 K Uncertainty = 114.91 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/cost_table.out Collected 65 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 65 Total wall time = 3:17:15 Total seconds = 11835 Total GPU hours = 3.29 ====================================