======================================================================================================= 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: 5.5247566600000004 0.0000000000000000 -12.758879439999999 11.970305410000002 -5.2087884200000003 4.7845797900000004 -4.6039656000000004 -13.021971050000001 -1.5948599300000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.904 13.904 13.904 88.492 91.508 88.492 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 2.6299646163808654E-002 6.1881520385432112E-002 -2.4752608154172843E-002 -1.0939249778734650E-003 -2.5160202906861086E-002 -6.6729208897595538E-002 -6.6988708430091942E-002 2.6795483372036775E-002 -1.0718193348814709E-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/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps ['Sc', 'N'] elements: ['Sc', 'N'] 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 = 2290.364892 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 = 26667.424400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -20415.931700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 2349.864989 Converged! 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 = 29886.354200 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -14598.222650 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 7810.775490 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = -2400.520144 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 46326.751300 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -6229.084430 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = 17226.447490 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = 9312.972570 New scale = 1.0225000000000002 ============================== Iteration 5 Current scale = 1.0225000000000002 Pressure = 8458.116852 New scale = 1.0250000000000001 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/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 = 6631.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6632.4024059286721 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 96853.617300 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 66923.702000 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = 41121.225300 New scale = 1.0550000000000002 ============================== Iteration 4 Current scale = 1.0550000000000002 Pressure = 16450.607920 New scale = 1.0650000000000002 ============================== Iteration 5 Current scale = 1.0650000000000002 Pressure = -6221.699465 Step reduced to 0.005 New scale = 1.0600000000000003 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/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 = 9755.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9708.7500773031643 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: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 42476.402900 New scale = 1.0700000000000003 ============================== Iteration 2 Current scale = 1.0700000000000003 Pressure = 25385.996200 New scale = 1.0800000000000003 ============================== Iteration 3 Current scale = 1.0800000000000003 Pressure = 6033.930930 New scale = 1.0900000000000003 ============================== Iteration 4 Current scale = 1.0900000000000003 Pressure = -7057.541936 Step reduced to 0.005 New scale = 1.0850000000000004 ============================== Iteration 5 Current scale = 1.0850000000000004 Pressure = 10113.400820 Step reduced to 0.0025 New scale = 1.0875000000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/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 = 14289.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14249.506570770243 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: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 28891.542500 New scale = 1.0700000000000003 ============================== Iteration 2 Current scale = 1.0700000000000003 Pressure = 12489.392746 New scale = 1.0800000000000003 ============================== Iteration 3 Current scale = 1.0800000000000003 Pressure = -4346.848020 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13783.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13753.861505313645 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0800000000000003 ============================== Iteration 1 Current scale = 1.0800000000000003 Pressure = -10837.502940 Step reduced to 0.005 New scale = 1.0750000000000004 ============================== Iteration 2 Current scale = 1.0750000000000004 Pressure = -9977.894597 New scale = 1.0700000000000005 ============================== Iteration 3 Current scale = 1.0700000000000005 Pressure = 1040.508465 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0700000000000005 ============================== Iteration 1 Current scale = 1.0700000000000005 Pressure = 6865.970982 New scale = 1.0800000000000005 ============================== Iteration 2 Current scale = 1.0800000000000005 === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 3694.84607891182 STD_LMP = 150.13712913880275 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 = 3694.84607891182 STD_LMP = 150.13712913880275 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 = -12322.635157 Step reduced to 0.005 New scale = 1.0750000000000006 ============================== Iteration 3 Current scale = 1.0750000000000006 Pressure = -10971.802510 New scale = 1.0700000000000007 ============================== Iteration 4 Current scale = 1.0700000000000007 Pressure = -1875.815786 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0700000000000007 ============================== Iteration 1 Current scale = 1.0700000000000007 Pressure = 5296.079407 New scale = 1.0800000000000007 ============================== Iteration 2 Current scale = 1.0800000000000007 Pressure = -6261.812840 Step reduced to 0.005 New scale = 1.0750000000000008 ============================== Iteration 3 Current scale = 1.0750000000000008 Pressure = 769.605930 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0875000000000004 ============================== Iteration 1 Current scale = 1.0875000000000004 Pressure = -5574.557607 Step reduced to 0.005 New scale = 1.0825000000000005 ============================== Iteration 2 Current scale = 1.0825000000000005 Pressure = -865.227140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0825000000000005 ============================== Iteration 1 Current scale = 1.0825000000000005 Pressure = 4527.464753 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0825000000000005 ============================== Iteration 1 Current scale = 1.0825000000000005 Pressure = 4454.480202 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 12 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 3200 | 4 | 0 | 4 3600 | 3 | 1 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) =================================== = 3621.46 K Uncertainty = 8985.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3621.4631925489730 8991.8808535687767 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 3 1 4 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 1 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0825000000000005 ============================== Iteration 1 Current scale = 1.0825000000000005 Pressure = 20130.873700 New scale = 1.0925000000000005 ============================== Iteration 2 Current scale = 1.0925000000000005 Pressure = 2704.671795 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3615.33 K Uncertainty = 11037.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3615.3291275708302 11022.512582114843 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 3 1 4 4000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0925000000000005 ============================== Iteration 1 Current scale = 1.0925000000000005 Pressure = -1361.598926 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0925000000000005 ============================== Iteration 1 Current scale = 1.0925000000000005 Pressure = -2227.632652 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0925000000000005 ============================== Iteration 1 Current scale = 1.0925000000000005 Pressure = 5659.892570 New scale = 1.1025000000000005 ============================== Iteration 2 Current scale = 1.1025000000000005 Pressure = -4279.974152 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 5 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 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3694.30 K Uncertainty = 149.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3694.0929225869731 149.51257319099088 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 3 1 4 4000 0 4 4 current fit 1 3694.0929225869731 149.51257319099088 possibilities: current fit 0 3694.0929225869731 149.51257319099088 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 -9.106567 0.128848 998.943362 11.917418 1345.404206 -0.00000027 down 5.950e-09 P-1 (2) 1500/1 -9.036174 0.191185 1482.236855 12.123981 1670.399910 -0.00000009 down 3.140e-08 P1 (1) 2000/1 -8.932184 0.257573 1996.940810 12.373324 8910.041620 -0.00000062 down 2.270e-08 P1 (1) 2800/1 -8.816424 0.365699 2835.231665 12.767580 5222.303014 -0.00002826 down 3.290e-07 P1 (1) 3200/1 -8.654779 0.415107 3218.285170 13.593918 -26537.321750 -0.00003429 down 1.370e-06 P1 (1) 3200/2 -8.702781 0.417659 3238.070855 13.372329 -18956.770925 -0.00003190 down 2.320e-07 P1 (1) 3200/3 -8.719162 0.419446 3251.927395 13.177878 -4458.868900 -0.00002599 down 1.220e-07 P1 (1) 3200/4 -8.729575 0.415942 3224.759290 13.204966 -12257.327189 -0.00003211 down 2.980e-07 P1 (1) 3600/1 -8.415326 0.475812 3688.925065 14.823110 -37845.866850 -0.00002203 down 8.730e-06 P1 (1) 3600/2 -8.508264 0.463840 3596.102670 14.398806 -45957.844050 -0.00002953 down 8.430e-07 P1 (1) 3600/3 -8.502086 0.468455 3631.883405 14.378156 -41349.583600 -0.00003043 down 7.990e-07 P1 (1) 3600/4 -8.525008 0.474780 3680.921010 14.312185 -43283.730250 -0.00003083 down 2.760e-06 P1 (1) 4000/1 -7.998037 0.511830 3968.168715 16.320650 15670.334680 0.00001147 up 1.020e-04 P1 (1) 4000/2 -8.030623 0.513657 3982.333455 15.861356 24785.445300 0.00002632 up 1.110e-04 P1 (1) 4000/3 -8.039320 0.514775 3991.001375 15.716745 31280.732250 0.00003075 up 8.980e-05 P1 (1) 4000/4 -8.011242 0.513071 3977.791730 16.284127 18073.329385 0.00001536 up 1.410e-04 P1 (1) 500/1 -9.172102 0.064350 498.899657 11.738322 -1061.723292 0.00000012 up 1.380e-09 Cm (8) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 5 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 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3694.85 K Uncertainty = 150.14 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/cost_table.out Collected 63 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 63 Total wall time = 3:07:00 Total seconds = 11220 Total GPU hours = 3.12 ====================================