======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -12.223907040000000 -7.8615569599999997 6.8083052600000000 0.0000000000000000 7.8615569599999988 6.8083052600000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.224 10.400 10.400 98.213 90.000 90.000 In UNIT-cell, number of atoms: 2 3 total: 5 Inverse Matrix is: 0.0000000000000000 -6.3600633124459377E-002 6.3600633124459377E-002 0.0000000000000000 7.3439715304422185E-002 7.3439715304422185E-002 -8.1806904840467431E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 32 48 total: 80 POSCAR_STRCT atoms = 80 Accepted radius = 11 with 80 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps ['La', 'O'] elements: ['La', 'O'] counts: [32, 48] solid atom IDs: 1:80 liquid atom IDs: 81:160 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 = 11967.552380 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -13571.211760 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -586.455383 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 24644.975200 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 812.106637 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 31469.656600 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 12659.732560 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -2726.223894 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 22590.549400 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 4580.083350 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/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 = 6632.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6621.9712666992600 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: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 28707.831400 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 16339.878580 New scale = 1.0650000000000002 ============================== Iteration 3 Current scale = 1.0650000000000002 Pressure = 2328.590800 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/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 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10788.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10808.123099789522 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 22734.178920 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 7231.238630 New scale = 1.0650000000000002 ============================== Iteration 3 Current scale = 1.0650000000000002 Pressure = 2068.684842 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/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 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10863.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10855.076637403081 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 5097.203852 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = -4768.897190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = -5689.379314 Step reduced to 0.005 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = 4029.264150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -7840.234210 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = 1163.037287 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 2105.511902170695 STD_LMP = 71.89983130718981 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.98306680 PBE_energy_eV_per_atom = -7.98134007 N_solid_PBE = 8 SEM_lammps_solid_PBE = 5.88288817e-03 eV/atom SEM_PBE_solid = 5.75620114e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.93158047 PBE_energy_eV_per_atom = -7.93015075 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.86197321e-02 eV/atom SEM_PBE_liquid = 1.81203431e-02 eV/atom DH_LMP_raw_PBE = 0.05148633 eV/atom DH_LMP_PBE = 0.03025280 eV/atom DH_PBE = 0.02995580 eV/atom STD_DH_LMP_PBE = 1.95269762e-02 eV/atom STD_DH_PBE = 1.90126454e-02 eV/atom COV_DH_PBE_LMP = 3.70922938e-04 (eV/atom)^2 Cp_solid_PBE = 1.42877374e-04 eV/atom/K Cp_liquid_PBE = 8.36135417e-05 eV/atom/K Cp_avg_PBE = 1.13245458e-04 eV/atom/K DeltaT_PBE = 187.50 K DH_raw_PBE = 0.05118932 eV/atom MT_PBE = 2084.84112422 K STD_PBE = 93.81343845 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 2105.511902170695 STD_LMP = 71.89983130718981 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.98306680 R2SCAN_energy_eV_per_atom = -18.78116882 N_solid_R2SCAN = 8 SEM_lammps_solid_R2SCAN = 5.88288817e-03 eV/atom SEM_R2SCAN_solid = 6.12717718e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.93158047 R2SCAN_energy_eV_per_atom = -18.72101521 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.86197321e-02 eV/atom SEM_R2SCAN_liquid = 1.97437195e-02 eV/atom DH_LMP_raw_R2SCAN = 0.05148633 eV/atom DH_LMP_R2SCAN = 0.03025280 eV/atom DH_R2SCAN = 0.03892009 eV/atom STD_DH_LMP_R2SCAN = 1.95269762e-02 eV/atom STD_DH_R2SCAN = 2.06726089e-02 eV/atom COV_DH_R2SCAN_LMP = 4.01094661e-04 (eV/atom)^2 Cp_solid_R2SCAN = 1.42877374e-04 eV/atom/K Cp_liquid_R2SCAN = 8.36135417e-05 eV/atom/K Cp_avg_R2SCAN = 1.13245458e-04 eV/atom/K DeltaT_R2SCAN = 187.50 K DH_raw_R2SCAN = 0.06015361 eV/atom MT_R2SCAN = 2708.73078468 K STD_R2SCAN = 369.54244833 K === DFT corrections end === Pressure = -9532.758254 Step reduced to 0.005 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = 9852.195600 Step reduced to 0.0025 New scale = 1.0625000000000002 ============================== Iteration 3 Current scale = 1.0625000000000002 Pressure = 1861.703080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = -7238.741009 Step reduced to 0.005 New scale = 1.0575000000000003 ============================== Iteration 2 Current scale = 1.0575000000000003 Pressure = -797.945828 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = -594.168060 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/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 2000 | 3 | 1 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2103.58 K Uncertainty = 320.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2102.1743224250754 318.23895255962043 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 3 1 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 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: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -8577.689890 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 1647.469780 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 12725.725700 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -2723.201570 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 7 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 | 3 | 1 | 4 220200 | 0 | 1 | 1 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2047.85 K Uncertainty = 104.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2047.8979268231469 103.58869786483777 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 3 1 4 2200 0 1 1 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 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: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -7950.955132 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.040000000000000Pressure = 1358.755278 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 13260.851600 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = -8362.026431 Step reduced to 0.005 New scale = 1.0600000000000005 ============================== Iteration 3 Current scale = 1.0600000000000005 Pressure = -204.077502 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = 4113.223290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = 3870.873530 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 9 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 | 1 | 0 | 1 2000 | 3 | 1 | 4 2200 | 1 | 3 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2084.58 K Uncertainty = 98.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2084.7133182073649 98.982532910782609 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 3 1 4 2200 1 3 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.000000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 1410.226996 Converged! Now running full trajectory..Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 9578.808513 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -8569.952344 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = 6085.040940 Step reduced to 0.0025 New scale = 1.0475000000000005 ============================== Iteration 4 Current scale = 1.0475000000000005 Pressure = 166.250120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = -10700.989846 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = 5373.729260 Step reduced to 0.0025 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = 8044.247130 New scale = 1.0475000000000005 ============================== Iteration 4 Current scale = 1.0475000000000005 Pressure = -8281.155050 Step reduced to 0.00125 New scale = 1.0462500000000006 ============================== Iteration 5 Current scale = 1.0462500000000006 Pressure = 3465.144402 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 9 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 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 1 | 3 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2105.75 K Uncertainty = 71.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2105.5200711561838 71.860550003616282 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 1 3 4 2400 0 4 4 2800 0 1 1 current fit 1 2105.5200711561838 71.860550003616282 possibilities: current fit 1 2106.0039726812693 71.522254290916564 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 -8.216226 0.127244 990.590215 17.540792 663.644416 0.00000083 up 1.570e-07 P1 (1) 1500/1 -8.137488 0.192632 1499.641175 17.949555 6403.536352 -0.00000786 down 4.420e-08 P1 (1) 1750/1 -8.031310 0.227770 1773.189250 19.290221 -215.147546 0.00000497 up 1.310e-07 P1 (1) 1875/1 -8.011394 0.243148 1892.907200 19.485072 -708.546955 0.00000408 up 7.950e-07 P1 (1) 1875/2 -7.969590 0.239010 1860.692090 19.852457 -5925.389311 0.00000253 up 2.860e-06 P1 (1) 1875/3 -8.007085 0.237246 1846.958265 19.435565 3133.775269 -0.00000117 down 1.030e-06 P1 (1) 1875/4 -8.004949 0.241951 1883.584930 19.247592 -4284.595725 -0.00000155 down 2.690e-07 P1 (1) 2000/1 -7.999885 0.260248 2026.031370 20.201806 2324.947887 -0.00000701 down 1.160e-06 P1 (1) 2000/2 -7.981215 0.256381 1995.924325 19.177262 1266.373226 -0.00000054 down 5.080e-07 P1 (1) 2000/3 -7.985723 0.255760 1991.090765 19.638832 -503.426703 -0.00000167 down 9.160e-08 P1 (1) 2000/4 -7.946852 0.253648 1974.644915 20.146939 2943.863325 0.00000157 up 3.090e-06 P1 (1) 2200/1 -7.938526 0.281462 2191.178625 20.003789 4404.539755 -0.00000462 down 5.990e-06 P1 (1) 2200/2 -7.915645 0.280994 2187.532920 19.959714 -6275.643676 -0.00000372 down 3.710e-07 P1 (1) 2200/3 -7.880539 0.279155 2173.220755 20.577981 4131.582562 -0.00000090 down 2.040e-05 P1 (1) 2200/4 -7.884027 0.285583 2223.263825 20.372098 637.599215 0.00000429 up 9.550e-06 P1 (1) 2400/1 -7.841577 0.312980 2436.544770 21.017975 -656.453438 0.00000150 up 7.110e-06 P1 (1) 2400/2 -7.829729 0.309278 2407.728460 21.007528 6027.997607 0.00000292 up 3.210e-05 P1 (1) 2400/3 -7.833610 0.305948 2381.804720 20.755809 609.793364 0.00000491 up 2.870e-05 P1 (1) 2400/4 -7.839861 0.306090 2382.912355 20.711133 1458.322352 0.00000610 up 3.470e-05 P1 (1) 2800/1 -7.736724 0.358056 2787.461150 21.491149 9134.407951 0.00000448 up 5.640e-05 P1 (1) 500/1 -8.307166 0.063924 497.647442 16.992347 -1879.135460 0.00000057 up 2.990e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 9 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 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 1 | 3 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2105.51 K Uncertainty = 71.90 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/cost_table.out Collected 70 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 21 Total log files (incl. subruns) = 70 Total wall time = 2:19:43 Total seconds = 8383 Total GPU hours = 2.33 ====================================