======================================================================================================= 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: 6.8780000000019315E-005 8.7452496699999998 -11.272161230000000 -15.147519630000000 -1.0586999999873115E-004 1.2870000000000004E-005 5.0320000000019312E-005 8.7458002300000004 11.272574929999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.267 15.148 14.267 90.000 104.389 90.001 In UNIT-cell, number of atoms: 3 3 12 total: 18 Inverse Matrix is: -4.3728637224710793E-007 -6.6017409085759815E-002 -3.6189765533166157E-007 5.7173146067759827E-002 4.4952680568834220E-007 5.7171047830537142E-002 -4.4357648284643815E-002 -5.4067115913467697E-008 4.4354855909798582E-002 In SUPER-cell, number of atoms: 36 36 144 total: 216 POSCAR_STRCT atoms = 216 Accepted radius = 14 with 216 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps ['Fe', 'P', 'O'] elements: ['Fe', 'P', 'O'] counts: [36, 36, 144] solid atom IDs: 1:216 liquid atom IDs: 217:432 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 = 22082.591600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 12972.890920 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 1947.206440 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 5186.897200 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -4583.077246 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 4388.296670 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 20190.243900 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 6691.197540 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 6841.734740 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = -1540.632410 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/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 = 7246.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7254.0052716435221 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: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -3668.081019 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/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 = 7262.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7281.6260153089434 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 12654.084830 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 1586.762950 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/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 1625 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1655.45 K Uncertainty = 7031.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1655.4482070000001 7027.5986283947723 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 112.332600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 374.808580 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 1539.929135695444 STD_LMP = 74.1684930558668 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 = 1539.929135695444 STD_LMP = 74.1684930558668 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 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 5081.134062 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = -616.716860 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -10550.718150 Step reduced to 0.005 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = -2952.461700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 17.332017 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 123.690620 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/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 1625 | 2 | 2 | 4 1750 | 1 | 3 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1631.86 K Uncertainty = 6965.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1631.8641019999998 6961.2996799470075 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 2 2 4 1750 1 3 4 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 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 1875.0000000000000 K 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 6295.677981 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -3003.840820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -811.220232 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 3122.082000 Converged! Now running full trajectory... Completed! ============================== 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: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 1318.242580 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 2 | 2 | 4 1625 | 2 | 2 | 4 1750 | 1 | 3 | 4 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1542.78 K Uncertainty = 7013.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1542.7823679999999 7026.4873440515439 500 1 0 1 1000 1 0 1 1500 2 2 4 1625 2 2 4 1750 1 3 4 1875 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: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2248.714690 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: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 232.070170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -294.929160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -1848.484820 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 1 Adaptive temp step = 100 1250 Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1500 | 2 | 2 | 4 1625 | 2 | 2 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1510.83 K Uncertainty = 441.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1508.3059578546438 444.50190860758408 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 2 2 4 1625 2 2 4 1750 1 3 4 1875 0 4 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: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -4709.584320 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 1375, 1375, 1 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 1 | 0 | 1 1500 | 2 | 2 | 4 1625 | 2 | 2 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1524.22 K Uncertainty = 187.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1524.2702787428377 186.76715215387449 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 2 2 4 1625 2 2 4 1750 1 3 4 1875 0 4 4 2000 0 1 1 === Find next job to run === 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 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 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -4976.436850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2673.291980 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -1950.227222 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 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 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/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 --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 3 | 1 | 4 1500 | 2 | 2 | 4 1625 | 2 | 2 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1537.12 K Uncertainty = 211.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1536.4159304833001 210.27049067732588 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 3 1 4 1500 2 2 4 1625 2 2 4 1750 1 3 4 1875 0 4 4 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 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3071.221596 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 141.843626 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3396.367240 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 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 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/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 | 2 | 2 | 4 1625 | 2 | 2 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1553.37 K Uncertainty = 93.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1553.1365112310900 93.611081187166420 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 2 2 4 1625 2 2 4 1750 1 3 4 1875 0 4 4 2000 0 1 1 current fit 1 1553.1365112310900 93.611081187166420 possibilities: current fit 1 1552.8651046144944 93.926332805475255 possibilities: 500.00000000000000 2 0 2 1 1553.8811331729164 93.770989742682971 1000.0000000000000 2 0 2 1 1553.7266756423724 89.551754528737121 1000.0000000000000 2 0 2 1 1554.1441586535570 89.623429059746741 1250.0000000000000 8 0 8 1 1563.3404827130216 75.449827250108754 1250.0000000000000 7 1 8 1 1546.8966175986895 118.92615319428745 1375.0000000000000 6 2 8 1 1553.9225399738480 90.359845326731786 1375.0000000000000 6 2 8 1 1553.6445144458019 90.600748265551957 1500.0000000000000 4 4 8 1 1542.9615110115540 87.357362064562992 1500.0000000000000 5 3 8 1 1575.7563462636044 86.590335877148888 1625.0000000000000 4 4 8 1 1568.2542997411147 92.393526085713077 1625.0000000000000 3 5 8 1 1533.1251253866758 77.452328873745685 1750.0000000000000 2 6 8 1 1548.8131036394841 83.243933083916204 1750.0000000000000 2 6 8 1 1548.5602337329308 83.322851044862205 1875.0000000000000 0 8 8 1 1532.1506706858211 69.437167088704840 1875.0000000000000 1 7 8 1 1558.1947762465411 92.753425761463546 2000.0000000000000 0 2 2 1 1546.4418391937691 83.268622544036162 750.00000000000000 4 0 4 1 1553.1275672535769 69 89.595980766352284 1125.0000000000000 4 0 4 1 1557.0471218670625 79.587665294046786 1312.5000000000000 3 1 4 1 1548.0845302953303 100.48271104265018 1437.5000000000000 2 2 4 1 1533.0105571667441 96.446284979420298 1562.5000000000000 2 2 4 1 1555.1571244311863 85.780063672134915 1687.5000000000000 1 3 4 1 1541.4943966453638 79.495554312175742 1812.5000000000000 0 4 4 1 1528.5785352800449 68.688142120365484 1937.5000000000000 0 4 4 1 1535.3661276592557 70.428601631146563 === 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 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 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: 2 MD duplicate(s) at 2000.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 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 2000, 2000, 2 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale =Pressure = 3503.007730 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 14 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 | 2 | 2 | 4 1625 | 2 | 2 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1546.91 K Uncertainty = 84.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1546.5684843268671 83.372561010003793 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 2 2 4 1625 2 2 4 1750 1 3 4 1875 0 4 4 2000 0 2 current fit 1 1546.5684843268671 83.372561010003793 possibilities: current fit 1 1546.2930386473340 83.520924269817954 possibilities: 500.00000000000000 2 0 2 1 1546.8948826183987 83.599168441819060 1000.0000000000000 2 0 2 1 1547.2211049624980 81.106549545173024 1000.0000000000000 2 0 2 1 1547.2649855749478 81.019134526027813 1250.0000000000000 8 0 8 1 1558.2846087787657 70.445882970793818 1250.0000000000000 7 1 8 1 1532.2240105758824 96.316720449499499 1375.0000000000000 6 2 8 1 1545.0693266456831 79.269577614076042 1375.0000000000000 6 2 8 1 1545.4937781735996 79.218483909561755 1500.0000000000000 4 4 8 1 1537.3191293140092 77.088369038776449 1500.0000000000000 5 3 8 1 1568.4735233005440 75.349582182428833 1625.0000000000000 4 4 8 1 1561.1491763098850 81.025406032761140 1625.0000000000000 3 5 8 1 1530.0626611763373 72.445630644469745 1750.0000000000000 2 6 8 1 1545.8559092249791 78.000225928278880 1750.0000000000000 2 6 8 1 1545.6956534797132 77.857491598297102 1875.0000000000000 0 8 8 1 1531.0331483936270 67.986244853847566 1875.0000000000000 1 7 8 1 1554.2535561763093 86.040117760360275 2000.0000000000000 0 4 4 1 1539.8503127979525 73.679210143355661 750.00000000000000 4 0 4 1 1547.1003523933912 81.594156510617523 1125.0000000000000 4 0 4 1 1551.6614695491457 73.848383859152548 1312.5000000000000 3 1 4 1 1537.7932227390982 86.438545255141975 1437.5000000000000 2 2 4 1 1524.6520076162678 82.287671058052197 1562.5000000000000 2 2 4 1 1549.5656533611061 76.548082866454280 1687.5000000000000 1 3 4 1 1539.2121728744357 74.302828408856286 1812.5000000000000 0 4 4 1 1527.3040003701130 66.816390271966867 1937.5000000000000 0 4 4 1 1533.7255412790862 68.850099853397097 === 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 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 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 2000.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 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 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -1182.525275 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -3914.854110 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 16 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 | 2 | 2 | 4 1625 | 2 | 2 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1540.00 K Uncertainty = 73.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.8597846102027 73.785766351700914 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 2 2 4 1625 2 2 4 1750 1 3 4 1875 0 4 4 2000 0 4 4 current fit 1 1539.8597846102027 73.785766351700914 possibilities: current fit 1 1540.0453759759766 73.848804547935387 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 -6.921971 0.130088 1008.743274 15.861451 -4164.778372 -0.00000162 down 6.160e-07 P1 (1) 1250/1 -6.857075 0.161663 1253.580300 16.087080 -2912.439963 -0.00000217 down 6.330e-08 P1 (1) 1250/2 -6.843985 0.160158 1241.908760 16.249889 21.964401 -0.00000217 down 4.150e-07 P1 (1) 1250/3 -6.827102 0.161272 1250.548695 16.037445 -737.763366 -0.00000310 down 1.400e-06 P1 (1) 1250/4 -6.835888 0.161821 1254.802770 16.135482 -568.539435 -0.00000070 down 6.620e-07 P1 (1) 1375/1 -6.824345 0.177239 1374.362520 16.385491 -3166.969756 -0.00000143 down 5.190e-07 P1 (1) 1375/2 -6.800988 0.174768 1355.199230 16.298701 411.256033 -0.00000058 down 3.960e-06 P1 (1) 1375/3 -6.809615 0.179517 1392.022795 16.370633 -2383.257189 -0.00000140 down 2.060e-06 P1 (1) 1375/4 -6.811657 0.176692 1370.118885 16.264899 1435.922726 -0.00000088 down 1.240e-06 P1 (1) 1500/1 -6.783915 0.193509 1500.521865 16.015166 1534.825962 -0.00000275 down 1.490e-07 P1 (1) 1500/2 -6.808328 0.194485 1508.095045 16.077286 345.309638 0.00000029 up 3.280e-06 P1 (1) 1500/3 -6.772324 0.193068 1497.101480 16.279875 -1045.854472 0.00000023 up 3.010e-06 P1 (1) 1500/4 -6.796836 0.195232 1513.888275 16.303537 821.745393 -0.00000246 down 9.980e-07 P1 (1) 1625/1 -6.757387 0.209397 1623.725985 16.278169 -2140.662437 0.00000024 up 4.430e-07 P1 (1) 1625/2 -6.754530 0.210111 1629.262195 16.448332 375.073915 -0.00000158 down 2.940e-06 P1 (1) 1625/3 -6.775118 0.208391 1615.923410 16.327750 7984.657786 -0.00000276 down 4.710e-06 P1 (1) 1625/4 -6.723810 0.210608 1633.118015 16.784404 5045.102449 -0.00000243 down 4.200e-06 P1 (1) 1750/1 -6.722530 0.225948 1752.065905 17.025852 3113.939160 -0.00000005 down 8.270e-06 P1 (1) 1750/2 -6.705640 0.223807 1735.461080 16.858313 6093.910267 -0.00000082 down 1.630e-05 P1 (1) 1750/3 -6.708773 0.226592 1757.060650 16.940909 195.086073 -0.00000286 down 8.830e-06 P1 (1) 1750/4 -6.716179 0.225587 1749.267345 16.905330 -2008.280315 -0.00000210 down 1.540e-06 P1 (1) 1875/1 -6.681794 0.241617 1873.568950 17.196911 1441.386078 -0.00000208 down 6.910e-06 P1 (1) 1875/2 -6.696708 0.241163 1870.050660 17.105437 2279.073817 -0.00000262 down 4.220e-06 P1 (1) 1875/3 -6.680596 0.239410 1856.454070 17.165706 557.387699 -0.00000086 down 1.070e-05 P1 (1) 1875/4 -6.653314 0.242863 1883.230250 17.191544 4425.118569 -0.00000144 down 2.920e-05 P1 (1) 2000/1 -6.653961 0.258677 2005.854690 17.145761 5635.376791 -0.00000467 down 4.770e-06 P1 (1) 2000/2 -6.634488 0.257861 1999.530695 17.362700 4859.661307 -0.00000404 down 1.090e-05 P1 (1) 2000/3 -6.637323 0.255980 1984.945555 17.304902 5038.018181 -0.00000129 down 1.720e-05 P1 (1) 2000/4 -6.655597 0.263212 2041.021745 17.084471 3766.065518 -0.00000264 down 6.520e-06 P1 (1) 500/1 -7.034844 0.063949 495.876168 16.114734 -5459.244630 0.00000017 up 2.860e-07 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 16 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 | 2 | 2 | 4 1625 | 2 | 2 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.93 K Uncertainty = 74.17 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/bd8d9f46-6e98-4081-9128-18f063c35bfd/Fe3P3O12/Dir_lammps/cost_table.out Collected 70 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 30 Total log files (incl. subruns) = 70 Total wall time = 3:52:26 Total seconds = 13946 Total GPU hours = 3.87 ====================================