======================================================================================================= 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: 6.4391363200000002 4.5531590800000004 -8.3646815399999994 -6.4391383199999996 9.1063181600000007 0.0000000000000000 6.4391363200000002 4.5531590800000004 8.3646856199999995 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.496 11.153 11.496 90.000 93.372 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 5.1766784169637342E-002 -5.1766771544627332E-002 5.1766758919617316E-002 3.6604638427203948E-002 7.3209236261113086E-002 3.6604620572746341E-002 -5.9775124213365650E-002 0.0000000000000000 5.9775124213365650E-002 In SUPER-cell, number of atoms: 96 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps ['Pt'] elements: ['Pt'] counts: [96] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 = -12683.782690 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 14035.428710 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 434.849460 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 51370.303500 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -2737.845948 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0074999999999998 ============================== Iteration 1 Current scale = 1.0074999999999998 Pressure = 51630.809100 New scale = 1.0174999999999998 ============================== Iteration 2 Current scale = 1.0174999999999998 Pressure = 4844.882044 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0174999999999998 ============================== Iteration 1 Current scale = 1.0174999999999998 Pressure = 38415.886500 New scale = 1.0274999999999999 ============================== Iteration 2 Current scale = 1.0274999999999999 Pressure = 2941.579190 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/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 = 7260.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7263.5112309377373 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: 1.0274999999999999 ============================== Iteration 1 Current scale = 1.0274999999999999 Pressure = -3935.704530 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/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 = 7275.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7268.8121869651441 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: 1.0174999999999998 ============================== Iteration 1 Current scale = 1.0174999999999998 Pressure = 14540.007900 New scale = 1.0274999999999999 ============================== Iteration 2 Current scale = 1.0274999999999999 Pressure = -26379.292060 Step reduced to 0.005 New scale = 1.0225 ============================== Iteration 3 Current scale = 1.0225 Pressure = -6250.712470 New scale = 1.0175 ============================== Iteration 4 Current scale = 1.0175 Pressure = 14539.112030 Step reduced to 0.0025 New scale = 1.02 ============================== Iteration 5 Current scale = 1.02 Pressure = 4629.911100 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/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 = 7016.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1655.4482070000001 7014.2910495476008 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 6599.905240 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -28844.036620 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -14161.942700 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = 6616.209740 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 5 Current scale = 1.0225000000000002 Pressure = -3749.757441 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -5029.988209 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 14486.363410 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 4158.212353 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 1560.389112112851 STD_LMP = 49.01579273229455 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.86173809 PBE_energy_eV_per_atom = -5.91878081 N_solid_PBE = 8 SEM_lammps_solid_PBE = 6.85956428e-03 eV/atom SEM_PBE_solid = 8.41006287e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.69171953 PBE_energy_eV_per_atom = -5.75094073 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.43697914e-02 eV/atom SEM_PBE_liquid = 1.46294881e-02 eV/atom DH_LMP_raw_PBE = 0.17001855 eV/atom DH_LMP_PBE = 0.11827405 eV/atom DH_PBE = 0.11609558 eV/atom STD_DH_LMP_PBE = 1.59230816e-02 eV/atom STD_DH_PBE = 1.68745690e-02 eV/atom COV_DH_PBE_LMP = 2.66871502e-04 (eV/atom)^2 Cp_solid_PBE = 2.45307292e-04 eV/atom/K Cp_liquid_PBE = 5.20569444e-04 eV/atom/K Cp_avg_PBE = 3.67960937e-04 eV/atom/K DeltaT_PBE = 140.62 K DH_raw_PBE = 0.16784009 eV/atom MT_PBE = 1531.64862363 K STD_PBE = 56.63641542 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 1560.389112112851 STD_LMP = 49.01579273229455 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.86173809 R2SCAN_energy_eV_per_atom = -51.30192195 N_solid_R2SCAN = 8 SEM_lammps_solid_R2SCAN = 6.85956428e-03 eV/atom SEM_R2SCAN_solid = 9.01397779e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.69171953 R2SCAN_energy_eV_per_atom = -51.13209680 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.43697914e-02 eV/atom SEM_R2SCAN_liquid = 1.55483964e-02 eV/atom DH_LMP_raw_R2SCAN = 0.17001855 eV/atom DH_LMP_R2SCAN = 0.11827405 eV/atom DH_R2SCAN = 0.11808064 eV/atom STD_DH_LMP_R2SCAN = 1.59230816e-02 eV/atom STD_DH_R2SCAN = 1.79723239e-02 eV/atom COV_DH_R2SCAN_LMP = 2.80770073e-04 (eV/atom)^2 Cp_solid_R2SCAN = 2.45307292e-04 eV/atom/K Cp_liquid_R2SCAN = 5.20569444e-04 eV/atom/K Cp_avg_R2SCAN = 3.67960937e-04 eV/atom/K DeltaT_R2SCAN = 140.62 K DH_raw_R2SCAN = 0.16982514 eV/atom MT_R2SCAN = 1557.83743806 K STD_R2SCAN = 70.87082254 K === DFT corrections end === Pressure = 6306.049420 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -29691.089700 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -12857.719180 New scale = 1.0200000000000005 ============================== Iteration 4 Current scale = 1.0200000000000005 Pressure = 6310.936620 Step reduced to 0.0025 New scale = 1.0225000000000004 ============================== Iteration 5 Current scale = 1.0225000000000004 Pressure = -3397.847165 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: 1.0274999999999999 ============================== Iteration 1 Current scale = 1.0274999999999999 Pressure = -3313.530650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0274999999999999 ============================== Iteration 1 Current scale = 1.0274999999999999 Pressure = -322.507140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0274999999999999 ============================== Iteration 1 Current scale = 1.0274999999999999 Pressure = 1026.475888 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 1 | 3 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1461.97 K Uncertainty = 239.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1461.9199932272747 239.30217723843927 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 3 4 1750 0 4 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: 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: 1.0174999999999998 ============================== Iteration 1 Current scale = 1.0174999999999998 Pressure = 17936.423040 New scale = 1.0274999999999999 ============================== Iteration 2 Current scale = 1.0274999999999999 Pressure = -21470.595690 Step reduced to 0.005 New scale = 1.0225 ============================== Iteration 3 Current scale = 1.0225 Pressure = -4550.725560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0225 ============================== Iteration 1 Current scale = 1.0225 Pressure = -3223.186330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0225 ============================== Iteration 1 Current scale = 1.0225 Pressure = 1852.369350 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 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1480.18 K Uncertainty = 204.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1480.3213891037637 203.37423699599287 500 1 0 1 1000 1 0 1 1500 3 1 4 1625 1 3 4 1750 0 4 4 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.0074999999999998 ============================== Iteration 1 Current scale = 1.0074999999999998 Pressure = 49283.462300 New scale = 1.0174999999999998 ============================== Iteration 2 Current scale = 1.0174999999999998 Pressure = -653.410710 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 1250, 1250, 1 Adaptive temp step = 100 1250 Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/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 1250 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1524.67 K Uncertainty = 110.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1524.2780918078322 111.42708552285698 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 3 1 4 1625 1 3 4 1750 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: 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: 1.0225 ============================== Iteration 1 Current scale = 1.0225 Pressure = -18949.125270 Step reduced to 0.005 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = 543.378220 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 1375, 1375, 1 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 9 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 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1544.63 K Uncertainty = 74.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1545.0367712795389 73.607484037109643 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 3 1 4 1625 1 3 4 1750 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 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: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = -2028.884269 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = -434.526220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 1873.126262 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 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1560.74 K Uncertainty = 49.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1560.5774796167348 48.984688586608947 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 3 1 4 1625 1 3 4 1750 0 4 4 2000 0 1 1 current fit 1 1560.5774796167348 48.984688586608947 possibilities: current fit 1 1560.4007655540786 48.841543189865362 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 -5.921555 0.128283 997.634346 16.356225 -11398.615480 0.00000256 up 1.860e-07 P1 (1) 1250/1 -5.885614 0.161549 1256.338785 16.461451 -5853.388893 -0.00000731 down 1.520e-06 P1 (1) 1375/1 -5.879130 0.177991 1384.210660 16.316332 19438.910738 -0.00000932 down 4.150e-08 1375/2 -5.877885 0.176843 1375.277755 16.365306 13247.595250 -0.00000986 down 1.060e-08 1375/3 -5.870736 0.175071 1361.499040 16.452164 4499.486985 -0.00000349 down 2.330e-07 P1 (1) 1375/4 -5.864488 0.176839 1375.247645 16.478796 3800.302504 -0.00001852 down 9.470e-07 P1 (1) 1500/1 -5.853603 0.193217 1502.617470 16.417163 19555.024000 -0.00001725 down 1.930e-07 P1 (1) 1500/2 -5.854344 0.193019 1501.079725 16.407525 20244.766750 -0.00001831 down 4.920e-07 P1 (1) 1500/3 -5.743261 0.193865 1507.660645 17.188050 -8141.049050 -0.00000174 down 4.430e-06 P1 (1) 1500/4 -5.855930 0.195330 1519.049975 16.432104 16205.272300 -0.00002001 down 1.230e-07 P1 (1) 1625/1 -5.799116 0.213029 1656.696170 16.851308 -7251.244018 -0.00002037 down 5.130e-07 P1 (1) 1625/2 -5.689131 0.207891 1616.738605 17.352483 10138.714685 0.00000532 up 9.840e-06 P1 (1) 1625/3 -5.647701 0.205561 1598.616875 17.663245 4069.048212 0.00001258 up 1.930e-05 P1 (1) 1625/4 -5.721955 0.209814 1631.690510 17.161051 9184.579700 -0.00000156 down 9.550e-06 P1 (1) 1750/1 -5.601068 0.224255 1743.992780 18.090600 -11532.982630 0.00000682 up 4.340e-05 P1 (1) 1750/2 -5.593548 0.224446 1745.481230 18.147910 -13383.602470 0.00000711 up 2.640e-05 P1 (1) 1750/3 -5.606949 0.226505 1761.495840 18.056489 -6324.875815 0.00000885 up 3.220e-05 P1 (1) 1750/4 -5.597685 0.222600 1731.128045 18.080397 -5774.031901 0.00000784 up 3.630e-05 P1 (1) 2000/1 -5.539246 0.258692 2011.807225 18.596061 -22088.112350 0.00000561 up 3.310e-05 P1 (1) 500/1 -5.993005 0.062949 489.543944 15.986787 811.718879 0.00000030 up 6.140e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1560.39 K Uncertainty = 49.02 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/cefa7ded-9874-4fa8-b5a9-9e986e219069/Pt/Dir_lammps/cost_table.out Collected 63 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 20 Total log files (incl. subruns) = 63 Total wall time = 2:26:24 Total seconds = 8784 Total GPU hours = 2.44 ====================================