======================================================================================================= 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: 1.8443839999999998 -9.5837070000000004 6.2691939999999997 9.2219270000000009 -3.1945690000000000 -6.2691939999999997 7.3775430000000011 6.3891380000000000 6.2691939999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.600 11.600 11.600 86.454 93.546 86.454 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 1.2909190518752075E-002 6.4545952593760378E-002 5.1636762075008301E-002 -6.7078131898327925E-002 -2.2359386728396768E-002 4.4718745169931157E-002 5.3170045995279989E-002 -5.3170045995279989E-002 5.3170045995279996E-002 In SUPER-cell, number of atoms: 42 total: 42 POSCAR_STRCT atoms = 42 Too few atoms: 42 < 50. Increasing radius from 11 to 12 Generating solid with radius = 12 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -12.538387999999999 2.0000000002795559E-006 12.778276000000000 0.0000000000000000 11.066313000000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.538 12.778 11.066 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 9.0364333631264532E-002 0.0000000000000000 7.8257818190810721E-002 -1.4143431186475464E-008 -7.9755068992919995E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 48 total: 48 POSCAR_STRCT atoms = 48 Too few atoms: 48 < 50. Increasing radius from 12 to 13 Generating solid with radius = 13 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -12.538387999999999 -9.2219259999999998 9.5837070000000004 0.0000000000000000 9.2219289999999994 9.5837070000000004 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.538 13.300 13.300 87.796 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 0.0000000000000000 -5.4218600178758729E-002 5.4218600178758729E-002 0.0000000000000000 5.2171887279932522E-002 5.2171870307815095E-002 -7.9755068992919995E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 total: 60 POSCAR_STRCT atoms = 60 Accepted radius = 13 with 60 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps ['Na'] elements: ['Na'] counts: [60] solid atom IDs: 1:60 liquid atom IDs: 61:120 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 = 9453.761220 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 7570.144970 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 5508.750670 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 3822.930850 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 9865.114930 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 8433.680790 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 7097.556420 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = 6022.860480 New scale = 1.07 ============================== Iteration 5 Current scale = 1.07 Pressure = 5041.943720 New scale = 1.08 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 7720.414050 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 6788.690620 New scale = 1.1 ============================== Iteration 3 Current scale = 1.1 Pressure = 6051.644670 New scale = 1.11 ============================== Iteration 4 Current scale = 1.11 Pressure = 5455.882742 New scale = 1.12 ============================== Iteration 5 Current scale = 1.12 Pressure = 4596.085422 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.12 ============================== Iteration 1 Current scale = 1.12 Pressure = 7321.321380 New scale = 1.1300000000000001 ============================== Iteration 2 Current scale = 1.1300000000000001 Pressure = 7045.031320 New scale = 1.1400000000000001 ============================== Iteration 3 Current scale = 1.1400000000000001 Pressure = 6686.298185 New scale = 1.15 ============================== Iteration 4 Current scale = 1.15 Pressure = 5945.981106 New scale = 1.15 ============================== Iteration 5 Current scale = 1.15 Pressure = 5813.231011 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 0 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 0.00 K Uncertainty = 2290.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 2293.1733887624478 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 250.0 K 250, 250, 1 Adaptive temp step = 100 250 Start running job (temp, id) 250 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 278.476588 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 252.43 K Uncertainty = 2086.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 252.43026114099999 2084.4565845905022 250 1 0 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 375.00000000000000 K 375, 375, 1 Adaptive temp step = 100 375 Start running job (temp, id) 375 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2056.185390 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 0 | 1 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 251.55 K Uncertainty = 1291.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 251.55363769000002 1288.2961779851119 250 1 0 1 375 0 1 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K 250, 250, 4 Adaptive temp step = 100 250 Start running job (temp, id) 250 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 25.300055 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -32.562916 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -26.094906 Converged! Now running full trajectory... Completed! ============================== 375, 375, 4 Adaptive temp step = 100 375 Start running job (temp, id) 375 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1796.314510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2264.788250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2243.305460 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 2 | 2 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 219.35 K Uncertainty = 79.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 219.27862836626826 79.558666539802488 250 2 2 4 375 0 4 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 1 MD duplicate(s) at 50.000000000000000 K 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 50, 50, 1 Adaptive temp step = 100 50 Start running job (temp, id) 50 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -3620.721610 Converged! Now running full trajectory... Completed! ============================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 234.37533411000337 STD_LMP = 47.92585904223825 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A MT_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 234.37533411000337 STD_LMP = 47.92585904223825 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A MT_R2SCAN = N/A === DFT corrections end === Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 50 | 1 | 0 | 1 250 | 2 | 2 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 227.80 K Uncertainty = 60.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 227.74691083749570 60.147359977221768 50 1 0 1 250 2 2 4 375 0 4 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 50.000000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 50.000000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K 50, 50, 4 Adaptive temp step = 100 50 Start running job (temp, id) 50 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -3609.369790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 50 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -3584.165570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 50 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -3583.571370 Converged! Now running full trajectory... Completed! ============================== 250, 250, 4 Adaptive temp step = 100 250 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 50, 50, 4 Adaptive temp step = 100 50 250, 250, 4 Adaptive temp step = 100 250 Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 50 | 4 | 0 | 4 250 | 2 | 2 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 234.32 K Uncertainty = 47.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 234.37533411000337 47.925859042238251 50 4 0 4 250 2 2 4 375 0 4 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 234.37533411000337 47.925859042238251 possibilities: current fit 0 234.37533411000337 47.925859042238251 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 50.000000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 312.50000000000000 K next job: 8 MD duplicate(s) at 250.00000000000000 K 50, 50, 4 Adaptive temp step = 100 50 250, 250, 4 Adaptive temp step = 100 250 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 312, 312, 4 Adaptive temp step = 100 312 Start running job (temp, id) 312 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 943.391824 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 312 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1007.784330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 312 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1014.196063 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 312 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 938.619868 Converged! Now running full trajectory... Completed! ============================== 250, 250, 8 Adaptive temp step = 100 250 Start running job (temp, id) 250 1400 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 157.540445 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1500 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 159.360324 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1600 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 144.699011 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1700 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 23.999792 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 50 | 4 | 0 | 4 250 | 6 | 2 | 8 312 | 1 | 3 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 275.22 K Uncertainty = 28.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 275.27184643887136 27.969856663425215 50 4 0 4 250 6 2 8 312 1 3 4 375 0 4 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 275.27184643887136 27.969856663425215 possibilities: current fit 1 275.20152654371304 27.949750978778724 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 -1.135365 0.126928 990.208583 53.659051 2859.262425 0.00000183 up 3.750e-04 P1 (1) 1500/1 -1.095460 0.191905 1497.119695 60.237815 4221.307180 0.00000121 up 8.330e-04 P1 (1) 2000/1 -1.071012 0.256153 1998.335350 65.093707 5598.498255 0.00000049 up 1.270e-03 P1 (1) 250/1 -1.275284 0.032009 249.712475 38.343985 1474.501215 -0.00000073 down 4.510e-07 P1 (1) 250/2 -1.275466 0.031923 249.040451 38.440343 1316.608040 -0.00000081 down 1.210e-06 P1 (1) 250/3 -1.266822 0.032868 256.416498 39.586200 -55.148149 -0.00000210 down 7.360e-06 P1 (1) 250/4 -1.269217 0.032223 251.384466 38.817611 939.235894 -0.00000068 down 1.350e-05 P1 (1) 250/5 -1.274748 0.031576 246.337719 38.439324 1330.374135 -0.00000078 down 4.060e-07 P1 (1) 250/6 -1.274581 0.031952 249.269575 38.633405 1010.759526 -0.00000212 down 8.690e-08 P1 (1) 250/7 -1.274757 0.031766 247.816904 38.488037 1240.494390 -0.00000111 down 1.010e-06 P1 (1) 250/8 -1.275246 0.032172 250.987445 38.559744 1138.744704 -0.00000146 down 2.900e-08 P1 (1) 312/1 -1.236153 0.039384 307.245648 42.060456 51.297316 0.00000091 up 2.330e-05 P1 (1) 312/2 -1.238608 0.039905 311.309265 41.561168 219.306636 0.00000071 up 1.260e-05 P1 (1) 312/3 -1.241235 0.039883 311.137431 41.539410 -14.002892 0.00000025 up 3.980e-05 P1 (1) 312/4 -1.263366 0.039969 311.814326 39.724694 271.474934 -0.00000192 down 4.270e-07 P1 (1) 375/1 -1.220083 0.047376 369.599400 43.810972 -255.205592 0.00000156 up 6.250e-05 P1 (1) 375/2 -1.221972 0.048508 378.427715 44.018521 -697.569848 0.00000075 up 4.050e-05 P1 (1) 375/3 -1.221739 0.047992 374.400150 44.101471 -293.320816 0.00000123 up 4.040e-05 P1 (1) 375/4 -1.219282 0.048093 375.186407 43.965094 -235.008220 0.00000183 up 5.900e-05 P1 (1) 50/1 -1.296031 0.006429 50.154340 37.513929 848.083361 -0.00000014 down 2.250e-07 P1 (1) 50/2 -1.301484 0.006892 53.768284 37.290973 606.396056 -0.00000126 down 2.090e-06 P1 (1) 50/3 -1.301912 0.006399 49.917321 37.186646 807.281645 -0.00000088 down 7.220e-08 Pm (6) 50/4 -1.295964 0.006392 49.862761 37.489996 881.395158 -0.00000011 down 1.970e-08 P1 (1) 500/1 -1.196188 0.064225 501.039710 46.650728 -6.347861 0.00000315 up 7.990e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 50 | 4 | 0 | 4 250 | 6 | 2 | 8 312 | 1 | 3 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 275.20 K Uncertainty = 28.12 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/68105468-995c-4b50-aacb-79e555926228/Na2/Dir_lammps/cost_table.out Collected 63 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 63 Total wall time = 2:17:06 Total seconds = 8226 Total GPU hours = 2.29 ====================================