======================================================================================================= 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 -10.344440000000001 8.0980760000000007 8.4157709999999994 0.0000000000000000 8.0980790000000002 -8.4157709999999994 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.344 11.679 11.679 92.204 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 0.0000000000000000 6.1743049507738096E-002 6.1743049507738096E-002 0.0000000000000000 5.9412274004909858E-002 -5.9412251995144084E-002 -9.6670288580145453E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 total: 60 POSCAR_STRCT atoms = 60 Accepted radius = 11 with 60 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps ['Zr'] elements: ['Zr'] 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 = -978.420713 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 = 11812.678750 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -12883.887700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -862.200626 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 = 14034.533570 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -10236.848693 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 1435.426653 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 15651.398880 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -7549.042040 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 3868.114830 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7251.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7244.1405828896623 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = -1855.438857 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6977.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6971.0012536550485 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = -1968.784700 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1793.55 K Uncertainty = 6971.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1793.5516874999998 6985.0270017891598 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 1905.372793142473 STD_LMP = 71.0128526385811 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.29713142 PBE_energy_eV_per_atom = -8.25816014 N_solid_PBE = 7 SEM_lammps_solid_PBE = 5.97872967e-03 eV/atom SEM_PBE_solid = 4.29413554e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.20734812 PBE_energy_eV_per_atom = -8.18022456 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 1.86796528e-02 eV/atom SEM_PBE_liquid = 1.80942971e-02 eV/atom DH_LMP_raw_PBE = 0.08978330 eV/atom DH_LMP_PBE = 0.09450629 eV/atom DH_PBE = 0.08265858 eV/atom STD_DH_LMP_PBE = 1.96131241e-02 eV/atom STD_DH_PBE = 1.85968596e-02 eV/atom COV_DH_PBE_LMP = 3.57370445e-04 (eV/atom)^2 Cp_solid_PBE = 4.55733333e-05 eV/atom/K Cp_liquid_PBE = -1.19042111e-04 eV/atom/K Cp_avg_PBE = -3.67343889e-05 eV/atom/K DeltaT_PBE = 128.57 K DH_raw_PBE = 0.07793558 eV/atom MT_PBE = 1666.50704532 K STD_PBE = 99.72654918 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 1905.372793142473 STD_LMP = 71.0128526385811 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.29713142 R2SCAN_energy_eV_per_atom = -22.47424297 N_solid_R2SCAN = 7 SEM_lammps_solid_R2SCAN = 5.97872967e-03 eV/atom SEM_R2SCAN_solid = 4.63526264e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.20734812 R2SCAN_energy_eV_per_atom = -22.39106552 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 1.86796528e-02 eV/atom SEM_R2SCAN_liquid = 1.89378506e-02 eV/atom DH_LMP_raw_R2SCAN = 0.08978330 eV/atom DH_LMP_R2SCAN = 0.09450629 eV/atom DH_R2SCAN = 0.08790044 eV/atom STD_DH_LMP_R2SCAN = 1.96131241e-02 eV/atom STD_DH_R2SCAN = 1.94968676e-02 eV/atom COV_DH_R2SCAN_LMP = 3.76036578e-04 (eV/atom)^2 Cp_solid_R2SCAN = 4.55733333e-05 eV/atom/K Cp_liquid_R2SCAN = -1.19042111e-04 eV/atom/K Cp_avg_R2SCAN = -3.67343889e-05 eV/atom/K DeltaT_R2SCAN = 128.57 K DH_raw_R2SCAN = 0.08317745 eV/atom MT_R2SCAN = 1772.18996368 K STD_R2SCAN = 99.04444019 K === DFT corrections end === Pressure = -3336.712771 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = -3422.036180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = -5955.622199 Step reduced to 0.005 New scale = 1.0100000000000005 ============================== Iteration 2 Current scale = 1.0100000000000005 Pressure = 5499.149630 Step reduced to 0.0025 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = -24.919720 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 672.902618 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = -2385.854820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = -1807.078650 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1879.13 K Uncertainty = 5967.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1879.1342239999999 5961.0168706937902 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 2 2 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2p = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 3956.006684 Converged! Now running full Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = -282.734907 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = -468.851330 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1907.00 K Uncertainty = 6446.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1907.0033449999999 6430.9622989352574 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 2 2 4 2000 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 6877.419672 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = -13601.363680 Step reduced to 0.005 New scale = 1.0200000000000005 ============================== Iteration 3 Current scale = 1.0200000000000005 Pressure = -4443.632776 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 1 | 3 | 4 2200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ================================== Tm = 1902.29 K Uncertainty = 7148.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1902.2887424424998 7144.3975462550125 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 2 2 4 2000 1 3 4 2200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = -3926.882274 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = -3513.158795 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = -6081.786420 Step reduced to 0.005 New scale = 1.0150000000000006 ============================== Iteration 2 Current scale = 1.0150000000000006 Pressure = 3926.909758 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1905.29 K Uncertainty = 70.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1905.7194080055813 70.644596422535557 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 2 2 4 2000 1 3 4 2200 0 4 4 current fit 1 1905.7194080055813 70.644596422535557 possibilities: current fit 1 1905.3810422806853 70.830402937936810 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 -8.406088 0.128759 1004.491345 23.939552 -2199.585359 0.00000081 up 2.950e-07 P1 (1) 1500/1 -8.350220 0.194441 1516.904605 24.126738 1567.548441 -0.00000136 down 1.060e-07 P1 (1) 1750/1 -8.317895 0.222724 1737.546935 24.180606 4669.003154 -0.00000002 down 8.020e-08 P1 (1) 1750/2 -8.319093 0.224049 1747.881520 24.193614 5744.493388 -0.00000271 down 3.670e-07 P1 (1) 1750/3 -8.282798 0.223015 1739.817700 24.381746 3151.243456 -0.00000088 down 1.260e-06 P1 (1) 1750/4 -8.317059 0.222967 1739.443325 24.242081 4345.788743 -0.00000150 down 3.130e-07 P1 (1) 1875/1 -8.218777 0.237509 1852.888360 24.731831 -1549.009378 -0.00000595 down 1.150e-05 P1 (1) 1875/2 -8.200687 0.239258 1866.536445 24.720359 696.842067 -0.00000142 down 1.890e-05 P1 (1) 1875/3 -8.287769 0.235163 1834.590525 24.431728 179.173982 -0.00000876 down 3.550e-07 P1 (1) 1875/4 -8.300648 0.237928 1856.162435 24.244684 6295.810525 -0.00000159 down 1.310e-07 P1 (1) 2000/1 -8.181832 0.258593 2017.373385 24.848927 -273.948647 0.00000133 up 2.530e-05 P1 (1) 2000/2 -8.183996 0.256762 2003.090450 24.901826 -1523.366988 -0.00000396 down 1.750e-05 P1 (1) 2000/3 -8.282068 0.257183 2006.376550 24.414633 3108.014090 -0.00000653 down 6.740e-07 P1 (1) 2000/4 -8.284142 0.260994 2036.101745 24.385995 3577.834599 -0.00000572 down 3.310e-06 P1 (1) 2200/1 -8.141138 0.278870 2175.562755 25.055263 -283.461245 -0.00000058 down 3.960e-05 P1 (1) 2200/2 -8.119504 0.276189 2154.650280 25.104219 1118.427919 0.00000216 up 2.450e-05 P1 (1) 2200/3 -8.148618 0.282316 2202.447530 25.009871 1536.467790 -0.00000043 down 6.060e-05 P1 (1) 2200/4 -8.135572 0.283999 2215.576870 25.067034 962.373623 0.00000803 up 2.980e-05 P1 (1) 500/1 -8.466828 0.064126 500.268033 23.635071 705.859715 0.00000010 up 1.680e-07 P2_1/m (11) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1905.37 K Uncertainty = 71.01 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/563ddd50-9be5-473f-8c1a-1d2cb68c244e/Zr2/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 49 Total wall time = 1:47:41 Total seconds = 6461 Total GPU hours = 1.79 ====================================