======================================================================================================= 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: -4.1495831700000005 7.1872862399999997 8.9388451599999996 9.6823506799999990 7.1872862399999997 0.0000000000000000 -4.1495831700000005 7.1872862399999997 -8.9388451599999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.198 12.058 12.198 85.524 94.250 85.524 In UNIT-cell, number of atoms: 4 total: 4 Inverse Matrix is: -3.6148235338762845E-002 7.2296470677525690E-002 -3.6148235338762845E-002 4.8697085287237762E-002 4.1740402142917736E-002 4.8697085287237762E-002 5.5935637216027130E-002 0.0000000000000000 -5.5935637216027130E-002 In SUPER-cell, number of atoms: 120 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps ['Re'] elements: ['Re'] counts: [120] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = -36173.741200 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -441.219076 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 22523.797200 New scale = 1.005 ============================== Iteration 2 Current scale = 1.005 Pressure = -58660.990500 Step reduced to 0.005 New scale = 0.9999999999999999 ============================== Iteration 3 Current scale = 0.9999999999999999 Pressure = -17512.531900 New scale = 0.9949999999999999 ============================== Iteration 4 Current scale = 0.9949999999999999 Pressure = 22523.797100 Step reduced to 0.0025 New scale = 0.9974999999999998 ============================== Iteration 5 Current scale = 0.9974999999999998 Pressure = 2447.717508 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9974999999999998 ============================== Iteration 1 Current scale = 0.9974999999999998 Pressure = 28638.403900 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -54261.308600 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -13052.160760 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 28638.421300 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 7701.155230 New scale = 1.0025 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 59419.976300 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -11592.719410 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = 24550.328820 Step reduced to 0.0025 New scale = 1.01 ============================== Iteration 4 Current scale = 1.01 Pressure = 6321.354610 New scale = 1.0125 ============================== Iteration 5 Current scale = 1.0125 Pressure = -11596.265160 Step reduced to 0.00125 New scale = 1.01125 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/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 = 6613.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6629.6320418640917 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: 1.01125 ============================== Iteration 1 Current scale = 1.01125 Pressure = 65375.566700 New scale = 1.02125 ============================== Iteration 2 Current scale = 1.02125 Pressure = 2506.098532 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9741.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9733.2388718543589 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = 37895.985600 New scale = 1.03125 ============================== Iteration 2 Current scale = 1.03125 Pressure = -15506.317907 Step reduced to 0.005 New scale = 1.02625 ============================== Iteration 3 Current scale = 1.02625 Pressure = 7215.434170 Step reduced to 0.0025 New scale = 1.02875 ============================== Iteration 4 Current scale = 1.02875 Pressure = -4415.029338 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 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 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14272.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14319.953362411836 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = 20119.855900 New scale = 1.03125 ============================== Iteration 2 Current scale = 1.03125 Pressure = -32374.315998 Step reduced to 0.005 New scale = 1.02625 ============================== Iteration 3 Current scale = 1.02625 Pressure = -5217.385460 New scale = 1.0212500000000002 ============================== Iteration 4 Current scale = 1.0212500000000002 Pressure = 19740.300500 Step reduced to 0.0025 New scale = 1.0237500000000002 ============================== Iteration 5 Current scale = 1.0237500000000002 Pressure = 9963.290710 New scale = 1.02625 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13773.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13770.930251334441 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = -9425.568960 Step reduced to 0.005 New scale = 1.0212500000000002 ============================== Iteration 2 Current scale = 1.0212500000000002 Pressure = 21956.468500 Step reduced to 0.0025 New scale = 1.0237500000000002 ============================== Iteration 3 Current scale = 1.0237500000000002 Pressure = 7577.943920 New scale = 1.02625 ============================== Iteration 4 Current scale = 1.02625 Pressure = -7967.687600 Step reduced to 0.00125 New scale = 1.0250000000000001 ============================== Iteration 5 Current scale = 1.0250000000000001 Pressure = -845.011890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 11339.462310 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -43096.379030 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -19599.596140 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = 14350.785220 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 5 Current scale = 1.0275000000000003 Pressure = -7001.706680 Step reduced to 0.00125 New scale = 1.0262500000000003 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = -5602.324979 Step reduced to 0.005 New scale = 1.0212500000000004 ============================== Iteration 2 Current scale = 1.0212500000000004 Pressure = 28517.934900 Step reduced to 0.0025 New scale = 1.0237500000000004 ============================== Iteration 3 Current scale = 1.0237500000000004 Pressure = 6844.404620 New scale = 1.0262500000000003 ============================== Iteration 4 Current scale = 1.0262500000000003 Pressure = -3225.833105 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 3209.5426483265805 STD_LMP = 150.46379454219016 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 = 3209.5426483265805 STD_LMP = 150.46379454219016 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 === Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.02875 ============================== Iteration 1 Current scale = 1.02875 Pressure = -6771.551115 Step reduced to 0.005 New scale = 1.0237500000000002 ============================== Iteration 2 Current scale = 1.0237500000000002 Pressure = 21976.919360 Step reduced to 0.0025 New scale = 1.02625 ============================== Iteration 3 Current scale = 1.02625 Pressure = 7558.771400 New scale = 1.02875 ============================== Iteration 4 Current scale = 1.02875 Pressure = -7282.548588 Step reduced to 0.00125 New scale = 1.0275 ============================== Iteration 5 Current scale = 1.0275 Pressure = -2343.213830 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 10652.799470 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -40148.766370 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = -15522.427670 New scale = 1.0275000000000003 ============================== Iteration 4 Current scale = 1.0275000000000003 Pressure = 11472.821695 Step reduced to 0.0025 New scale = 1.0300000000000002 ============================== Iteration 5 Current scale = 1.0300000000000002 Pressure = -3740.864100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 8618.306880 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -36012.444960 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -20418.385540 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = 13512.432500 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 5 Current scale = 1.0325000000000004 Pressure = -7927.506082 Step reduced to 0.00125 New scale = 1.0312500000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 6 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 | 1 | 0 | 1 3200 | 2 | 2 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3195.61 K Uncertainty = 3294.99 K ==================================== jobs_to_run.out Jobs completed === r== Melting temperature and std error: 3195.6052413790003 3321.9898568540143 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 2 2 4 3600 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = -2284.628290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = -173.732690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = -7606.918890 Step reduced to 0.005 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = 21058.418750 Step reduced to 0.0025 New scale = 1.01875 ============================== Iteration 3 Current scale = 1.01875 Pressure = 5308.249780 New scale = 1.02125 ============================== Iteration 4 Current scale = 1.02125 Pressure = -9307.827230 Step reduced to 0.00125 New scale = 1.02 ============================== Iteration 5 Current scale = 1.02 Pressure = -5753.687870 New scale = 1.01875 Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/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 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 2 | 2 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3209.08 K Uncertainty = 149.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3209.5426483265805 150.46379454219016 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 2 2 4 3600 0 4 4 current fit 1 3209.5426483265805 150.46379454219016 possibilities: current fit 0 3209.5426483265805 150.46379454219016 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 8 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3400, 3400, 4 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1000 ... Using closest available scale or default: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 5583.609872 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = -46787.842270 Step reduced to 0.005 New scale = 1.0312500000000004 ============================== Iteration 3 Current scale = 1.0312500000000004 Pressure = -20185.806260 New scale = 1.0262500000000006 ============================== Iteration 4 Current scale = 1.0262500000000006 Pressure = 4995.173540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.0262500000000006 ============================== Iteration 1 Current scale = 1.0262500000000006 Pressure = 12293.470500 New scale = 1.0362500000000006 ============================== Iteration 2 Current scale = 1.0362500000000006 Pressure = -40918.000080 Step reduced to 0.005 New scale = 1.0312500000000007 ============================== Iteration 3 Current scale = 1.0312500000000007 Pressure = -15746.551020 New scale = 1.0262500000000008 ============================== Iteration 4 Current scale = 1.0262500000000008 Pressure = 12719.478670 Step reduced to 0.0025 New scale = 1.0287500000000007 ============================== Iteration 5 Current scale = 1.0287500000000007 Pressure = -5130.932820 Step reduced to 0.00125 New scale = 1.0275000000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = 11787.895590 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = -40815.032850 Step reduced to 0.005 New scale = 1.0325000000000009 ============================== Iteration 3 Current scale = 1.0325000000000009 Pressure = -15705.169777 New scale = 1.027500000000001 ============================== Iteration 4 Current scale = 1.027500000000001 Pressure = 11465.626510 Step reduced to 0.0025 New scale = 1.030000000000001 ============================== Iteration 5 Current scale = 1.030000000000001 Pressure = -861.180080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.030000000000001 ============================== Iteration 1 Current scale = 1.030000000000001 Pressure = 3421.532978 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 8 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1400 ... Using scale from current temperature folder: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = -9390.591850 Step reduced to 0.005 New scale = 1.0212500000000004 ============================== Iteration 2 Current scale = 1.0212500000000004 Pressure = 21671.712290 Step reduced to 0.0025 New scale = 1.0237500000000004 ============================== Iteration 3 Current scale = 1.0237500000000004 Pressure = 4019.617413 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1500 ... Using scale from current temperature folder: 1.0237500000000004 ============================== Iteration 1 Current scale = 1.0237500000000004 Pressure = 9538.050100 New scale = 1.0337500000000004 ============================== Iteration 2 Current scale = 1.0337500000000004 Pressure = -41319.323170 Step reduced to 0.005 New scale = 1.0287500000000005 ============================== Iteration 3 Current scale = 1.0287500000000005 Pressure = -21309.149340 New scale = 1.0237500000000006 ============================== Iteration 4 Current scale = 1.0237500000000006 Pressure = 10650.148880 Step reduced to 0.0025 New scale = 1.0262500000000006 ============================== Iteration 5 Current scale = 1.0262500000000006 Pressure = -7866.066610 Step reduced to 0.00125 New scale = 1.0250000000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1600 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 9295.549980 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = -37141.170470 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 3 Current scale = 1.0300000000000007 Pressure = -23010.804439 New scale = 1.0250000000000008 ============================== Iteration 4 Current scale = 1.0250000000000008 Pressure = 14383.010690 Step reduced to 0.0025 New scale = 1.0275000000000007 ============================== Iteration 5 Current scale = 1.0275000000000007 Pressure = -3991.256960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1700 ... Using scale from current temperature folder: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = -19150.252900 Step reduced to 0.005 New scale = 1.0225000000000009 ============================== Iteration 2 Current scale = 1.0225000000000009 Pressure = 15472.628000 Step reduced to 0.0025 New scale = 1.0250000000000008 ============================== Iteration 3 Current scale = 1.0250000000000008 Pressure = 7095.227440 New scale = 1.0275000000000007 ============================== Iteration 4 Current scale = 1.0275000000000007 Pressure = -5731.582370 Step reduced to 0.00125 New scale = 1.0262500000000008 ============================== Iteration 5 Current scale = 1.0262500000000008 Pressure = 2815.048417 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 14 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 | 4 | 0 | 4 3200 | 2 | 6 | 8 3400 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3110.08 K Uncertainty = 88.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3109.6265650306773 88.582831491517467 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 2 6 8 3400 0 4 4 3600 0 4 4 current fit 1 3109.6265650306773 88.582831491517467 possibilities: current fit 0 3109.6265650306773 88.582831491517467 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 -12.286399 0.127703 992.089439 15.393084 1123.947743 0.00000089 up 1.370e-08 P1 (1) 1500/1 -12.213829 0.189891 1475.210895 15.575014 283.508888 0.00000167 up 2.310e-07 P1 (1) 2000/1 -12.140517 0.255329 1983.577215 15.813012 -12128.334730 0.00000201 up 4.350e-07 P1 (1) 2800/1 -11.988781 0.367794 2857.284930 16.183730 -13781.293210 -0.00003185 down 1.660e-06 P1 (1) 2800/2 -12.040983 0.364267 2829.879455 15.830463 35778.881000 -0.00002126 down 3.190e-10 P1 (1) 2800/3 -11.996261 0.362205 2813.862420 15.991082 26000.669100 -0.00002039 down 3.660e-07 P1 (1) 2800/4 -12.034735 0.362824 2818.672140 15.921368 18736.473135 -0.00000690 down 1.540e-07 P1 (1) 3200/1 -11.906141 0.419122 3256.032400 16.259561 13617.794014 -0.00002748 down 2.420e-08 P1 (1) 3200/2 -11.976096 0.414168 3217.548320 15.986332 36765.259900 -0.00002345 down 3.150e-07 P1 (1) 3200/3 -11.587795 0.414788 3222.363675 17.324978 -18336.420995 0.00000758 up 2.100e-05 P1 (1) 3200/4 -11.752500 0.414917 3223.370520 16.711821 2815.120180 -0.00000661 down 4.820e-06 P1 (1) 3200/5 -11.612041 0.407290 3164.119090 17.127178 944.693731 0.00001763 up 3.410e-05 P1 (1) 3200/6 -11.797214 0.420070 3263.400515 16.678462 -16127.031055 -0.00000939 down 7.040e-06 P1 (1) 3200/7 -11.624155 0.409267 3179.472105 17.064839 6750.405455 0.00001610 up 3.480e-05 P1 (1) 3200/8 -11.801803 0.418568 3251.728050 16.680380 -16032.847260 -0.00001180 down 6.910e-06 P1 (1) 3400/1 -11.549782 0.437993 3402.636770 17.405145 -11106.436480 0.00001696 up 4.010e-05 P1 (1) 3400/2 -11.528286 0.441367 3428.853330 17.532417 -20979.864200 0.00000970 up 4.170e-05 P1 (1) 3400/3 -11.529011 0.435862 3386.080435 17.458552 -8409.335202 0.00000916 up 5.460e-05 P1 (1) 3400/4 -11.580470 0.436993 3394.874030 17.212376 1115.935681 0.00001058 up 1.610e-05 P1 (1) 3600/1 -11.488611 0.463356 3599.674895 17.675412 -22206.172760 0.00001575 up 5.310e-05 P1 (1) 3600/2 -11.500665 0.457505 3554.222740 17.498804 -1786.880224 0.00002280 up 5.060e-05 P1 (1) 3600/3 -11.473004 0.460820 3579.973710 17.603798 -6618.171107 0.00001690 up 3.810e-05 P1 (1) 3600/4 -11.497760 0.461424 3584.664360 17.580721 -5432.865180 0.00001152 up 5.960e-05 P1 (1) 500/1 -12.352339 0.064921 504.355819 15.245716 -985.089007 -0.00000003 down 7.010e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5ba7e284-34c6-4abf-9f97-31d6ab510659/Re4/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 14 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 | 4 | 0 | 4 3200 | 2 | 6 | 8 3400 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3109.42 K Uncertainty = 88.60 K ====================================