======================================================================================================= 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: -4.7490000000038890E-005 11.766065900000001 8.2657275800000001 -10.190277779999999 -5.8829916400000002 8.2657275800000001 10.190325269999999 -5.8830742599999999 8.2657275800000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.379 14.380 14.380 90.252 90.249 90.249 In UNIT-cell, number of atoms: 3 8 total: 11 Inverse Matrix is: 2.2969187064928550E-007 -4.9066376406648175E-002 4.9066146714777527E-002 5.6660116673116254E-002 -2.8330256376989084E-002 -2.8329860296127170E-002 4.0327161778217387E-002 4.0327161778217387E-002 4.0327161778217387E-002 In SUPER-cell, number of atoms: 54 144 total: 198 POSCAR_STRCT atoms = 198 Accepted radius = 14 with 198 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps ['U', 'O'] elements: ['U', 'O'] counts: [54, 144] solid atom IDs: 1:198 liquid atom IDs: 199:396 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 = 9696.462220 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -23535.197900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -7660.428980 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 9166.240220 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 739.805133 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 22673.894300 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -2916.463950 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 14255.300750 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 3395.261490 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 14477.441410 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -4236.564960 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/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 = 7231.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7237.8070556813018 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: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -5207.084339 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 2033.496730 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7267.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7282.5525432140330 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 8038.427350 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -9868.798800 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = -3330.107886 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 0 | 1 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1538.83 K Uncertainty = 7305.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1538.8273520000000 7298.3700960546885 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 0 1 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 3630.637178 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -458.710090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -1474.377138 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0275000000000003 h PBE energy = 0 MT_LMP = 1538.827352 STD_LMP = 7298.3700960546885 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 = 1538.827352 STD_LMP = 7298.3700960546885 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 === ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -1555.697267 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 1551.213659357218 STD_LMP = 74.90763043786535 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 = 1551.213659357218 STD_LMP = 74.90763043786535 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 === Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -6407.662750 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 665.363250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 3293.950619 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/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 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1560.26 K Uncertainty = 7001.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1560.2600000000000 6995.6686120850400 500 1 0 1 1000 1 0 1 1500 3 1 4 1625 1 3 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 14414.698910 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -11473.099185 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = -992.933315 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 4124.446370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 4006.221140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 149.340183 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 1 Adaptive temp step = 100 1250 Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 1 | 3 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1567.64 K Uncertainty = 6938.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1567.6361580000000 6934.0114649791467 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 3 1 4 1625 1 3 4 1750 1 3 4 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000 job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 2051.456380 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -1241.595628 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 1 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/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 1250 | 1 | 0 | 1 1375 | 0 | 1 | 1 1500 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 1 | 3 | 4 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1512.63 K Uncertainty = 7015.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1512.6299055000002 6998.8679247458331 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 0 1 1 1500 3 1 4 1625 1 3 4 1750 1 3 4 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 5583.035920 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -11383.299390 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = -7380.653560 New scale = 1.0175000000000005 ============================== Iteration 4 Current scale = 1.0175000000000005 Pressure = 1063.034188 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = 4745.532000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = 2667.853800 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 4753.017501 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -7672.330852 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 4884.423253 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 611.775719 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -5253.464720 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -3084.555884 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -202.848630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -150.400640 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1551.41 K Uncertainty = 74.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1551.7714065768137 74.768905900080341 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 1 3 4 1750 1 3 4 1875 0 4 4 2000 0 1 1 current fit 1 1551.7714065768137 74.768905900080341 possibilities: current fit 1 1551.2386393589115 75.041823644962463 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 -9.680764 0.129610 1005.245775 16.392705 -6183.110977 -0.00000089 down 1.380e-08 P1 (1) 1250/1 -9.631005 0.161821 1255.072775 16.670098 -1519.258657 -0.00000198 down 1.480e-06 P1 (1) 1250/2 -9.631707 0.159832 1239.644735 16.635838 -4360.441722 -0.00000069 down 1.500e-07 P1 (1) 1250/3 -9.621832 0.160311 1243.359660 16.624097 -4193.510865 -0.00000069 down 5.240e-07 P1 (1) 1250/4 -9.632808 0.162820 1262.818305 16.648972 -1807.887670 -0.00000207 down 7.780e-07 P1 (1) 1375/1 -9.617259 0.177051 1373.196005 16.623580 5157.277695 -0.00000296 down 3.850e-06 P1 (1) 1375/2 -9.616664 0.178620 1385.360155 16.645966 -5123.210415 -0.00000130 down 1.810e-06 P1 (1) 1375/3 -9.617000 0.177687 1378.126070 16.766440 -3964.258382 -0.00000150 down 1.410e-06 P1 (1) 1375/4 -9.607571 0.176908 1372.088125 16.860926 -4519.161144 -0.00000003 down 1.140e-06 P1 (1) 1500/1 -9.593443 0.195404 1515.536320 16.863627 -5875.444532 -0.00000495 down 1.090e-06 P1 (1) 1500/2 -9.580104 0.193323 1499.399920 17.133716 167.326594 -0.00000161 down 2.270e-06 P1 (1) 1500/3 -9.577077 0.193917 1504.004565 16.931823 -676.516453 -0.00000113 down 9.760e-07 P1 (1) 1500/4 -9.577819 0.193953 1504.288270 16.996798 -82.389672 -0.00000073 down 3.840e-06 P1 (1) 1625/1 -9.545943 0.209374 1623.885325 17.049784 -2836.937090 -0.00000119 down 4.920e-06 P1 (1) 1625/2 -9.566653 0.209278 1623.147555 16.949723 -1338.273110 -0.00000205 down 1.470e-06 P1 (1) 1625/3 -9.547289 0.208264 1615.280475 17.108062 -5047.537208 -0.00000126 down 6.610e-06 P1 (1) 1625/4 -9.548687 0.209437 1624.380815 17.051838 -585.566612 -0.00000094 down 4.310e-06 P1 (1) 1750/1 -9.522142 0.226260 1754.857760 17.268899 3353.046962 -0.00000118 down 6.960e-06 P1 (1) 1750/2 -9.531550 0.225061 1745.556795 17.181321 -2635.753322 0.00000078 up 4.980e-06 P1 (1) 1750/3 -9.523363 0.225523 1749.140260 17.141380 2595.247638 -0.00000196 down 4.180e-06 P1 (1) 1750/4 -9.529519 0.223740 1735.310330 17.162047 -754.391515 -0.00000087 down 1.780e-07 P1 (1) 1875/1 -9.484721 0.239409 1856.835605 17.360663 -2156.079855 0.00000276 up 1.110e-05 P1 (1) 1875/2 -9.497760 0.238136 1846.960895 17.113912 -3363.282249 0.00000116 up 5.580e-06 P1 (1) 1875/3 -9.490645 0.239529 1857.765800 17.429273 -1254.865197 -0.00000002 down 3.560e-06 P1 (1) 1875/4 -9.491892 0.242134 1877.970010 17.431860 -345.678013 0.00000151 up 1.080e-05 P1 (1) 2000/1 -9.449105 0.253558 1966.575920 17.400442 3193.489179 0.00000373 up 7.450e-06 P1 (1) 500/1 -9.813115 0.063994 496.334482 15.500208 1450.470391 0.00000015 up 1.540e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1551.21 K Uncertainty = 74.91 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8988b365-d026-4930-990c-888dd28dbfd7/U3O8/Dir_lammps/cost_table.out Collected 72 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 27 Total log files (incl. subruns) = 72 Total wall time = 3:19:58 Total seconds = 11998 Total GPU hours = 3.33 ====================================