======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -14.945825760000000 3.0599999991665072E-006 15.103977960000002 0.0000000000000000 14.533809600000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.946 15.104 14.534 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 4 total: 6 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 6.8805084662730123E-002 0.0000000000000000 6.6207723730020582E-002 -1.3939609788109465E-008 -6.6908313803331801E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 120 240 total: 360 POSCAR_STRCT atoms = 360 Accepted radius = 14 with 360 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps ['Re', 'B'] elements: ['Re', 'B'] counts: [120, 240] solid atom IDs: 1:360 liquid atom IDs: 361:720 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 = -7878.352310 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 32690.516400 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 12316.290920 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -7882.465320 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 2347.683595 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 35416.299800 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -52482.696200 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -9832.842170 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 36758.739900 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 12188.345220 New scale = 1.00375 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 81632.490800 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = 21655.965130 New scale = 1.02375 ============================== Iteration 3 Current scale = 1.02375 Pressure = -41606.381500 Step reduced to 0.005 New scale = 1.01875 ============================== Iteration 4 Current scale = 1.01875 Pressure = -17605.562670 New scale = 1.0137500000000002 ============================== Iteration 5 Current scale = 1.0137500000000002 Pressure = 18242.436200 Step reduced to 0.0025 New scale = 1.01625 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.01625 ============================== Iteration 1 Current scale = 1.01625 Pressure = 44418.139530 New scale = 1.02625 ============================== Iteration 2 Current scale = 1.02625 Pressure = -16025.946720 Step reduced to 0.005 New scale = 1.0212500000000002 ============================== Iteration 3 Current scale = 1.0212500000000002 Pressure = 16604.343500 Step reduced to 0.0025 New scale = 1.0237500000000002 ============================== Iteration 4 Current scale = 1.0237500000000002 Pressure = -3463.134530 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/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 = 7239.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7264.9008303025294 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: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = -13502.635829 Step reduced to 0.005 New scale = 1.0187500000000003 ============================== Iteration 2 Current scale = 1.0187500000000003 Pressure = 8713.196563 Step reduced to 0.0025 New scale = 1.0212500000000002 ============================== Iteration 3 Current scale = 1.0212500000000002 Pressure = -5909.282910 Step reduced to 0.00125 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = 5482.769270 Step reduced to 0.000625 New scale = 1.0206250000000003 ============================== Iteration 5 Current scale = 1.0206250000000003 Pressure = -2496.067081 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6955.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6959.4559770469104 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = -12709.238380 Step reduced to 0.005 New scale = 1.0187500000000003 ============================== Iteration 2 Current scale = 1.0187500000000003 Pressure = 20089.624800 Step reduced to 0.0025 New scale = 1.0212500000000002 ============================== Iteration 3 Current scale = 1.0212500000000002 Pressure = 2556.048877 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1793.55 K Uncertainty = 6991.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1793.5516874999998 6977.8869203651529 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0206250000000003 ============================== Iteration 1 Current scale = 1.0206250000000003 Pressure = 2734.815860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0206250000000003 ============================== Iteration 1 Current scale = 1.0206250000000003 Pressure = 3654.766864 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0206250000000003 ============================== Iteration 1 Current scale = 1.0206250000000003 Pressure = 6803.833480 New scale = 1.0306250000000003 ============================== Iteration 2 Current scale = 1.0306250000000003 Pressure = -52667.634300 Step reduced to 0.005 New scale = 1.0256250000000005 ============================== Iteration 3 Current scale = 1.0256250000000005 Pressure = -25940.560060 New scale = 1.0206250000000006 ============================== Iteration 4 Current scale = 1.0206250000000006 === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 1759.4473926324383 STD_LMP = 75.30296939177603 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 = 1759.4473926324383 STD_LMP = 75.30296939177603 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 === Pressure = 5198.935231 Step reduced to 0.0025 New scale = 1.0231250000000005 ============================== Iteration 5 Current scale = 1.0231250000000005 Pressure = -11338.628820 Step reduced to 0.00125 New scale = 1.0218750000000005 Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 4111.050146 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 5372.427170 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = -47150.774700 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 3 Current scale = 1.0262500000000003 Pressure = -17549.109400 New scale = 1.0212500000000004 ============================== Iteration 4 Current scale = 1.0212500000000004 Pressure = 7106.182790 Step reduced to 0.0025 New scale = 1.0237500000000004 ============================== Iteration 5 Current scale = 1.0237500000000004 Pressure = -6587.369840 Step reduced to 0.00125 New scale = 1.0225000000000004 Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 3282.287200 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/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 1750 | 3 | 1 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1757.70 K Uncertainty = 135.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1757.5364496936593 136.21891828733425 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 3 1 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 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 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.01625 ============================== Iteration 1 Current scale = 1.01625 Pressure = 13656.773430 New scale = 1.02625 ============================== Iteration 2 Current scale = 1.02625 Pressure = -40756.220200 Step reduced to 0.005 New scale = 1.0212500000000002 ============================== Iteration 3 Current scale = 1.0212500000000002 Pressure = -14624.053540 New scale = 1.0162500000000003 ============================== Iteration 4 Current scale = 1.0162500000000003 Pressure = 13414.299050 Step reduced to 0.0025 New scale = 1.0187500000000003 ============================== Iteration 5 Current scale = 1.0187500000000003 Pressure = -532.170470 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1625, 1625, 1 Adaptive temp step = 100 1625 Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/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 1625 | 1 | 0 | 1 1750 | 3 | 1 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1769.10 K Uncertainty = 63.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1769.2051682816300 63.072195642939732 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 3 1 4 1875 0 4 4 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 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 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: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = 2707.759840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = -301.545782 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = 1846.317129 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 3 | 1 | 4 1750 | 3 | 1 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1744.12 K Uncertainty = 6696.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1744.1249639650000 6683.3644090588596 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 3 1 4 1750 3 1 4 1875 0 4 4 2000 0 1 1 === Find= 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: 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 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: 1.01625 ============================== Iteration 1 Current scale = 1.Pressure = 5553.969132 New scale = 1.02625 ============================== Iteration 2 Current scale = 1.02625 Pressure = -54112.780700 Step reduced to 0.005 New scale = 1.0212500000000002 ============================== Iteration 3 Current scale = 1.0212500000000002 Pressure = -32745.016460 New scale = 1.0162500000000003 ============================== Iteration 4 Current scale = 1.0162500000000003 Pressure = 3985.024206 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0162500000000003 ============================== Iteration 1 Current scale = 1.0162500000000003 Pressure = 3632.192230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0162500000000003 ============================== Iteration 1 Current scale = 1.0162500000000003 Pressure = 5490.614410 New scale = 1.0262500000000003 ============================== Iteration 2 Current scale = 1.0262500000000003 Pressure = -52903.912800 Step reduced to 0.005 New scale = 1.0212500000000004 ============================== Iteration 3 Current scale = 1.0212500000000004 Pressure = -21483.669670 New scale = 1.0162500000000005 ============================== Iteration 4 Current scale = 1.0162500000000005 Pressure = 7984.118798 Step reduced to 0.0025 New scale = 1.0187500000000005 ============================== Iteration 5 Current scale = 1.0187500000000005 Pressure = -8399.283470 Step reduced to 0.00125 New scale = 1.0175000000000005 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 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 3 | 1 | 4 1750 | 3 | 1 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1802.78 K Uncertainty = 179.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1802.2768337806269 179.06567912713749 500 1 0 1 1000 1 0 1 1500 4 0 4 1625 3 1 4 1750 3 1 4 1875 0 4 4 2000 0 1 1 current fit 1 1802.2768337806269 179.06567912713749 possibilities: current fit 1 1803.2390574257386 181.40305961974573 possibilities: 500.00000000000000 2 0 1 1801.0847789345271 175.45861911277058 1000.0000000000000 2 0 2 1 1790.2084070926528 145.37190351761501 1000.0000000000000 2 0 2 1 1790.3723667328629 146.35499490259980 1500.0000000000000 8 0 8 1 1769.0888595287906 74.265789332610936 1500.0000000000000 7 1 8 1 1716.3281253675518 4952.5115971518453 1625.0000000000000 6 2 8 1 1833.7882285153551 259.37447802892819 1625.0000000000000 7 1 8 1 1780.3152334404799 73.314626742319064 1750.0000000000000 6 2 8 1 1944.1218110973009 455.37333802358529 1750.0000000000000 3 5 8 1 1704.2392258508255 51.501969494134038 1875.0000000000000 0 8 8 1 1732.9859788408078 46.906403458890935 1875.0000000000000 3 5 8 1 1802.6677372920001 6154.8788256011057 2000.0000000000000 0 2 2 1 1759.5808794656327 75.396385169012149 750.00000000000000 4 0 4 1 1788.8286627582388 141.16470720331753 1250.0000000000000 4 0 4 1 1771.0869467622363 91.637737344049341 1562.5000000000000 3 1 4 1 1719.4315050335351 4115.5795994672371 1687.5000000000000 3 1 4 1 1809.0135145776951 167.52019135300739 1812.5000000000000 1 3 4 1 1749.4460274940216 62.974345584336035 1937.5000000000000 0 4 4 1 1739.9567244552993 49.016551532782152 === 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: 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 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: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = 1711.145980 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 3 | 1 | 4 1750 | 3 | 1 | 4 1875 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1759.32 K Uncertainty = 75.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1759.7012182490548 75.425471539123038 500 1 0 1 1000 1 0 1 1500 4 0 4 1625 3 1 4 1750 3 1 4 1875 0 4 4 2000 0 2 2 current fit 1 1759.7012182490548 75.425471539123038 possibilities: current fit 1 1759.2929116664177 75.508652986144327 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ -------------- 1000/1 -8.893158 0.130665 1012.276542 9.408912 -5587.555890 0.00000039 up 3.000e-09 P6_3/mmc (194) 1500/1 -8.585137 0.193584 1499.715655 9.642082 11052.266345 -0.00000701 down 1.090e-06 P1 (1) 1500/2 -8.597945 0.195886 1517.548095 9.665463 6863.579580 -0.00000558 down 1.200e-06 P1 (1) 1500/3 -8.568497 0.193087 1495.860265 9.683130 5320.549523 -0.00000771 down 3.640e-07 P1 (1) 1500/4 -8.560663 0.192913 1494.515190 9.678126 8954.852675 -0.00000495 down 9.550e-07 P1 (1) 1625/1 -8.552292 0.210372 1629.775660 9.690499 8568.221233 -0.00000624 down 2.410e-06 P1 (1) 1625/2 -8.510823 0.211063 1635.124140 9.733673 7926.034440 -0.00000684 down 2.300e-06 P1 (1) 1625/3 -8.530904 0.210933 1634.118015 9.715410 9328.874667 -0.00000345 down 1.620e-06 P1 (1) 1625/4 -8.501672 0.210234 1628.704170 9.762597 5632.936730 -0.00000901 down 3.020e-06 P1 (1) 1750/1 -8.521903 0.224830 1741.776435 9.750209 6966.645434 -0.00000837 down 9.620e-07 P1 (1) 1750/2 -8.519014 0.227158 1759.813705 9.734789 12127.414480 -0.00000708 down 1.570e-06 P1 (1) 1750/3 -8.467968 0.225866 1749.806010 9.810814 5972.733055 -0.00000635 down 4.480e-06 P1 (1) 1750/4 -8.477968 0.226650 1755.879595 9.789792 5027.824128 -0.00001201 down 1.840e-06 P1 (1) 1875/1 -8.451016 0.241856 1873.683670 9.847449 4228.695085 -0.00000750 down 4.160e-06 P1 (1) 1875/2 -8.458124 0.242887 1881.668265 9.850085 2703.928474 -0.00001092 down 3.390e-06 P1 (1) 1875/3 -8.490208 0.243055 1882.971590 9.798289 11200.667435 -0.00001174 down 4.660e-06 P1 (1) 1875/4 -8.410091 0.244150 1891.457240 9.884304 7507.488279 -0.00000475 down 7.120e-06 P1 (1) 2000/1 -8.445648 0.263623 2042.315550 9.886237 839.818042 -0.00001017 down 4.650e-06 P1 (1) 2000/2 -8.427424 0.260325 2016.766150 9.880551 7040.308910 -0.00000863 down 7.870e-06 P1 (1) 500/1 -8.959432 0.064142 496.914041 9.299126 1384.109481 0.00000014 up 2.400e-09 P6_3/mmc (194) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 3 | 1 | 4 1750 | 3 | 1 | 4 1875 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1759.45 K Uncertainty = 75.30 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/cost_table.out Collected 80 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 20 Total log files (incl. subruns) = 80 Total wall time = 7:06:39 Total seconds = 25599 Total GPU hours = 7.11 ====================================