======================================================================================================= 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: -3.6526781399999999 -2.1088745100000001 10.331335500000000 3.6526781399999999 -10.544372550000000 2.0400000000364571E-006 9.7404750399999998 4.2177490200000003 4.3047203200000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.159 11.159 11.454 93.990 90.000 85.904 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -3.1982666685873309E-002 3.7099906329603714E-002 7.6758432481072614E-002 -1.1079105668151889E-002 -8.1985531755078153E-002 2.6589909782597350E-002 8.3223816417581462E-002 -3.6184268007644132E-003 3.2565841206879706E-002 In SUPER-cell, number of atoms: 107 total: 107 POSCAR_STRCT atoms = 107 Accepted radius = 11 with 107 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps ['V'] elements: ['V'] counts: [107] solid atom IDs: 1:107 liquid atom IDs: 108:214 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 = 1572.424369 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 = 43043.177500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -3403.117028 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 27234.324600 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -16378.421570 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = 4531.197876 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 34117.955700 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -6965.419690 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 13889.777650 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = 502.524439 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/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 = 6626.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6628.9632310031075 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: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 32300.938370 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -6771.273258 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 11435.337710 Step reduced to 0.0025 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = 2752.801561 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/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 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10792.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10783.831672963845 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === 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: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 15087.950600 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -18494.541170 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = -174.216259 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/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 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10866.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10873.656923746150 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 4611.272745 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -4502.956720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -5141.178427 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 21563.029028 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 8009.621970 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = -1370.027190 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 4407.147590 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -3490.201039 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -2330.110549 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 2037.741198017759 STD_LMP = 44.082857480332265 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.80504079 PBE_energy_eV_per_atom = -8.74610679 N_solid_PBE = 7 SEM_lammps_solid_PBE = 4.82383053e-03 eV/atom SEM_PBE_solid = 5.68095777e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.54330972 PBE_energy_eV_per_atom = -8.46775596 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 3.50576314e-03 eV/atom SEM_PBE_liquid = 5.03041582e-03 eV/atom DH_LMP_raw_PBE = 0.26173107 eV/atom DH_LMP_PBE = 0.20359126 eV/atom DH_PBE = 0.22021102 eV/atom STD_DH_LMP_PBE = 5.96319681e-03 eV/atom STD_DH_PBE = 7.58804089e-03 eV/atom COV_DH_PBE_LMP = 4.09827003e-05 (eV/atom)^2 Cp_solid_PBE = 2.75538006e-04 eV/atom/K Cp_liquid_PBE = 2.26904790e-04 eV/atom/K Cp_avg_PBE = 2.51221398e-04 eV/atom/K DeltaT_PBE = 231.43 K DH_raw_PBE = 0.27835083 eV/atom MT_PBE = 2204.08808719 K STD_PBE = 57.68743482 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 2037.741198017759 STD_LMP = 44.082857480332265 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.80504079 R2SCAN_energy_eV_per_atom = -13.87760365 N_solid_R2SCAN = 7 SEM_lammps_solid_R2SCAN = 4.82383053e-03 eV/atom SEM_R2SCAN_solid = 6.36911138e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.54330972 R2SCAN_energy_eV_per_atom = -13.57938781 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 3.50576314e-03 eV/atom SEM_R2SCAN_liquid = 4.44346454e-03 eV/atom DH_LMP_raw_R2SCAN = 0.26173107 eV/atom DH_LMP_R2SCAN = 0.20359126 eV/atom DH_R2SCAN = 0.24007603 eV/atom STD_DH_LMP_R2SCAN = 5.96319681e-03 eV/atom STD_DH_R2SCAN = 7.76594855e-03 eV/atom COV_DH_R2SCAN_LMP = 4.43211134e-05 (eV/atom)^2 Cp_solid_R2SCAN = 2.75538006e-04 eV/atom/K Cp_liquid_R2SCAN = 2.26904790e-04 eV/atom/K Cp_avg_R2SCAN = 2.51221398e-04 eV/atom/K DeltaT_R2SCAN = 231.43 K DH_raw_R2SCAN = 0.29821584 eV/atom MT_R2SCAN = 2402.91659582 K STD_R2SCAN = 56.79852979 K === DFT corrections end === Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 3 | 1 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2103.34 K Uncertainty = 321.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2102.8237937226054 321.05402718940786 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 3 1 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 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: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -11814.266300 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 7534.222560 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = -3384.212072 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 10992.964450 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -28862.950000 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = -12879.690580 New scale = 1.0225000000000004 ============================== Iteration 4 Current scale = 1.0225000000000004 Pressure = 9682.260950 Step reduced to 0.0025 New scale = 1.0250000000000004 ============================== Iteration 5 Current scale = 1.0250000000000004 Pressure = 535.169311 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 7 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 | 3 | 1 | 4 2200 | 0 | 1 | 1 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2047.96 K Uncertainty = 103.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2047.4340935788871 103.80664133581698 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 3 1 4 2200 0 1 1 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 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: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.022500000000000Pressure = -4289.676255 Converged! Now running full trajectory... Completed! ============================== 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -2479.065040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 2788.425131 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 677.952170 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 10 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 | 1 | 0 | 1 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2032.11 K Uncertainty = 51.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2031.9141994990980 52.414747135929609 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 3 1 4 2200 0 4 4 2400 0 4 4 2800 0 1 1 === Find next job to run === 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 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from cururrent temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -3286.201800 Converged! Now running full trajectory..Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -7745.090710 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 17348.152580 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 7758.186340 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = -7180.396159 Step reduced to 0.00125 New scale = 1.0212500000000002 ============================== Iteration 5 Current scale = 1.0212500000000002 Pressure = -473.831238 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = -1578.178044 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 10 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 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2037.67 K Uncertainty = 44.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2037.4761781117541 44.214071297635215 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 0 4 4 2400 0 4 4 2800 0 1 1 current fit 1 2037.4761781117541 44.214071297635215 possibilities: current fit 0 2037.4761781117541 44.214071297635215 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 -8.959103 0.127517 991.142600 14.023448 -10575.257305 0.00000188 up 6.870e-08 P1 (1) 1500/1 -8.893297 0.192930 1499.578295 14.046991 11992.130230 -0.00000218 down 1.780e-07 P1 (1) 1750/1 -8.849767 0.223377 1736.230685 14.160143 12068.299570 -0.00000301 down 4.560e-08 P1 (1) 1875/1 -8.804899 0.241091 1873.916760 14.433365 -5131.184831 -0.00002765 down 1.710e-07 P1 (1) 1875/2 -8.823909 0.240878 1872.262045 14.218382 13878.687050 -0.00000693 down 8.970e-08 P1 (1) 1875/3 -8.827844 0.242634 1885.910635 14.205007 13692.933335 -0.00000567 down 1.100e-07 P1 (1) 1875/4 -8.824362 0.246993 1919.792135 14.264468 8710.715445 -0.00001641 down 2.370e-07 P1 (1) 2000/1 -8.759378 0.256382 1992.773270 14.631579 -14699.146140 -0.00002363 down 6.930e-07 P1 (1) 2000/2 -8.791948 0.257982 2005.204385 14.342255 9701.478431 -0.00000773 down 2.120e-07 P1 (1) 2000/3 -8.796077 0.262843 2042.986410 14.368336 5611.879895 -0.00001204 down 9.530e-08 P1 (1) 2000/4 -8.578369 0.258098 2006.106060 14.915469 -6381.977907 0.00000697 up 5.660e-05 P1 (1) 2200/1 -8.532978 0.279024 2168.758930 15.086606 -8544.145395 0.00000242 up 9.060e-05 P1 (1) 2200/2 -8.531301 0.284126 2208.416275 15.096630 -9573.167640 0.00000234 up 7.200e-05 P1 (1) 2200/3 -8.540897 0.282857 2198.551110 15.060006 -7731.059835 0.00000309 up 7.360e-05 P1 (1) 2200/4 -8.538427 0.283289 2201.905225 15.062123 -6561.590075 0.00000218 up 9.760e-05 P1 (1) 2400/1 -8.497267 0.306295 2380.723730 15.205235 -8426.208252 0.00000248 up 7.950e-05 P1 (1) 2400/2 -8.500096 0.307832 2392.672055 15.205066 -7496.314398 0.00000410 up 9.640e-05 P1 (1) 2400/3 -8.498226 0.309382 2404.722605 15.208297 -8550.469915 0.00000239 up 9.850e-05 P1 (1) 2400/4 -8.500112 0.306573 2382.888535 15.196349 -6806.579585 0.00000297 up 8.130e-05 P1 (1) 2800/1 -8.432901 0.362658 2818.819780 15.513461 -12389.050560 0.00000321 up 9.660e-05 P1 (1) 500/1 -9.026995 0.063993 497.394823 13.733019 -942.355502 0.00000004 up 1.040e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 10 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 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2037.74 K Uncertainty = 44.08 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/0b6adcd4-a6cf-4584-81cb-2195894051cc/V/Dir_lammps/cost_table.out Collected 66 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 21 Total log files (incl. subruns) = 66 Total wall time = 3:03:52 Total seconds = 11032 Total GPU hours = 3.06 ====================================