======================================================================================================= 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 -13.641487740000001 0.0000000000000000 -6.3136713000000002 0.0000000000000000 13.530201269999999 -12.627342600000000 0.0000000000000000 -4.5100670899999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.641 14.931 13.409 84.640 90.000 90.000 In UNIT-cell, number of atoms: 2 4 total: 6 Inverse Matrix is: -0.0000000000000000 -2.2626636083690775E-002 -6.7879908251072332E-002 -7.3305787393538352E-002 0.0000000000000000 -0.0000000000000000 0.0000000000000000 6.3350340474488537E-002 -3.1675170237244268E-002 In SUPER-cell, number of atoms: 84 168 total: 252 POSCAR_STRCT atoms = 252 Accepted radius = 14 with 252 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps ['Pt', 'O'] elements: ['Pt', 'O'] counts: [84, 168] solid atom IDs: 1:252 liquid atom IDs: 253:504 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 = 19016.052100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -25375.441500 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -4912.963240 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 = 91263.369900 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 58279.436100 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = 23767.829280 New scale = 1.0350000000000001 ============================== Iteration 4 Current scale = 1.0350000000000001 Pressure = 4484.439700 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 37445.162500 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 23491.079530 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = 901.378450 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 19465.049590 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = 8125.486510 New scale = 1.0750000000000002 ============================== Iteration 3 Current scale = 1.0750000000000002 Pressure = -7609.320053 Step reduced to 0.005 New scale = 1.0700000000000003 ============================== Iteration 4 Current scale = 1.0700000000000003 Pressure = 2604.091290 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/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 = 7237.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7245.4362105063256 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: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = -4255.180880 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/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 = 7275.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7267.9850627291207 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: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 10910.892500 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 1464.300761960083 STD_LMP = 75.94065778992878 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 = 1464.300761960083 STD_LMP = 75.94065778992878 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 = -10222.360140 Step reduced to 0.005 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = 388.367180 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 0 | 1 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1538.83 K Uncertainty = 7286.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1538.8273520000000 7293.8232927081472 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 0 1 1 1750 0 1 1 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 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 6498.698540 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = -9574.756220 Step reduced to 0.005 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = -7592.311470 New scale = 1.0550000000000004 ============================== Iteration 4 Current scale = 1.0550000000000004 Pressure = 4001.912090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 7132.598330 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = -5729.688410 Step reduced to 0.005 New scale = 1.0600000000000005 ============================== Iteration 3 Current scale = 1.0600000000000005 Pressure = -7898.956830 New scale = 1.0550000000000006 ============================== Iteration 4 Current scale = 1.0550000000000006 Pressure = 281.477568 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 5904.784274 New scale = 1.0650000000000006 ============================== Iteration 2 Current scale = 1.0650000000000006 Pressure = -3098.683380 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 530.531630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 3206.835110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 6906.284780 New scale = 1.0700000000000003 ============================== Iteration 2 Current scale = 1.0700000000000003 Pressure = -9816.138480 Step reduced to 0.005 New scale = 1.0650000000000004 ============================== Iteration 3 Current scale = 1.0650000000000004 Pressure = -2926.705460 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1482.60 K Uncertainty = 135.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1483.3058677382269 134.14944836868830 500 1 0 1 1000 1 0 1 1500 3 1 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 28539.873840 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 9703.947655 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = -5532.413500 Step reduced to 0.005 New scale = 1.0500000000000003 ============================== Iteration 4 Current scale = 1.0500000000000003 Pressure = 8462.264850 Step reduced to 0.0025 New scale = 1.0525000000000002 ============================== Iteration 5 Current scale = 1.0525000000000002 Pressure = -3284.526540 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1250, 1250, 1 Adaptive temp step = 100 1250 Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 7 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 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1508.57 K Uncertainty = 72.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1508.7513262582258 72.045523116111085 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 3 1 4 1625 0 4 4 1750 0 1 1 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: 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: 1.0650000000000006 ============================== Iteration 1 Current scale = 1.0650000000000006 Pressure = -16998.828220 Step reduced to 0.005 New scale = 1.0600000000000007 ============================== Iteration 2 Current scale = 1.0600000000000007 Pressure = -8706.973150 New scale = 1.0550000000000008 ============================== Iteration 3 Current scale = 1.0550000000000008 Pressure = 2521.519100 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1375, 1375, 1 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/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 1250 | 1 | 0 | 1 1375 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1518.62 K Uncertainty = 47.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1518.7837454911726 47.735231647271384 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 3 1 4 1625 0 4 4 1750 0 1 1 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 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: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = -66.195019 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = 2950.373400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = 195.037790 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 = 10100 1625 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/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 | 2 | 2 | 4 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1462.05 K Uncertainty = 7011.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1462.0485489999999 7016.3542850708654 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 2 2 4 1500 3 1 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.052500000000000Pressure = 143.935780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = -9475.238460 Step reduced to 0.005 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 6099.279720 Step reduced to 0.0025 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = -566.392510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 3955.792778 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/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 | 4 | 0 | 4 1375 | 2 | 2 | 4 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1512.29 K Uncertainty = 187.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1510.6280363299627 185.84365279393833 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 2 2 4 1500 3 1 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 current fit 1 1510.6280363299627 185.84365279393833 possibilities: current fit 1 1511.2827474489955 184.50716587155216 possibilities: 500.00000000000000 2 0 2 1 1505.7391215431498 169.77491685481118 1000.0000000000000 2 0 2 1 1493.4329950601493 129.66850985818181 1000.0000000000000 2 0 2 1 1493.1584323351776 129.78956606157044 1250.0000000000000 8 0 8 1 1489.2689866390488 78.057844367482176 1250.0000000000000 6 2 8 1 1419.7251300000000 6922.9184405792348 1375.0000000000000 4 4 8 1 1567.4537833136221 379.11193456945443 1375.0000000000000 6 2 8 1 1515.0384925934779 91.583830932876822 1500.0000000000000 6 2 8 1 1497.8659308040001 5983.0525991023233 1500.0000000000000 3 5 8 1 1418.3312382176421 65.350320861772431 1625.0000000000000 0 8 8 1 1443.9830246290740 59.203618931136297 1625.0000000000000 3 5 8 1 1537.1517810000003 6808.1603464741738 1750.0000000000000 0 2 2 1 1471.2927215570039 91.193466867074633 1750.0000000000000 0 2 2 1 1471.3146891371503 90.623548091493348 2000.0000000000000 0 2 2 1 1475.4179219947594 95.390993814908441 750.00000000000000 4 0 4 1 1487.7727678904291 114.30360550265178 1125.0000000000000 4 0 4 1 1483.6321484071877 84.022573012302288 1312.5000000000000 3 1 4 1 1528.5825968884001 222.83158071152397 1437.5000000000000 2 2 4 1 1497.0392686956000 162.08330125976451 1562.5000000000000 1 3 4 1 1463.1209766239579 83.568856875124439 1687.5000000000000 0 4 4 1 1449.8969369531269 60.983278565283868 1875.0000000000000 0 4 4 1 1459.0878565190055 65.539311472139147 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 2 MD duplicate(s) at 1750.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 2 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature foer: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = -6304.687350 Step reduced to 0.005 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = -213.648010 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 2 | 2 | 4 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1471.03 K Uncertainty = 91.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1471.0455466500000 91.208796062526062 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 2 2 4 1500 3 1 4 1625 0 4 4 1750 0 2 2 2000 0 1 1 current fit 1 1471.0455466500000 91.208796062526062 possibilities: current fit 1 1470.9726940445948 91.510075530346143 possibilities: 500.00000000000000 2 0 2 1 1470.9151727408246 90.168779498592087 1000.0000000000000 2 0 2 1 1470.3965903458588 83.446923242581420 1000.0000000000000 2 0 2 1 1470.5067859802341 83.807916457564971 1250.0000000000000 8 0 8 1 1479.1309540893490 64.436162007213895 1250.0000000000000 6 2 8 1 1404.2749006750000 2685.3437290054453 1375.0000000000000 4 4 8 1 1454.1661766813477 102.71420858075356 1375.0000000000000 6 2 8 1 1499.6782351763197 65.913732396488811 1500.0000000000000 6 2 8 1 1534.5251968556040 143.05497564320422 1500.0000000000000 3 5 8 1 1417.6688384185193 60.103317533989312 1625.0000000000000 0 8 8 1 1442.3884914386799 56.675885235128938 1625.0000000000000 3 5 8 1 1527.0175570649999 6895.9757243924823 1750.0000000000000 0 4 4 1 1456.8781543699170 66.349413837276842 1750.0000000000000 0 4 4 1 1456.7696885719836 66.490045736580640 2000.0000000000000 0 2 2 1 1464.5433797504845 76.241014698989162 750.00000000000000 4 0 4 1 1470.3007464165471 82.832465780083567 1125.0000000000000 4 0 4 1 1472.4893295316765 69.465835489702954 1312.5000000000000 3 1 4 1 1471.3728525453657 94.861063515266054 1437.5000000000000 2 2 4 1 1463.3615891428913 83.310243195484560 1562.5000000000000 000000000 1 3 4 1 1456.9529197954437 70.715146004827076 1687.5000000000000 0 4 4 1 1447.9886467849126 58.412276312107082 1875.0000000000000 0 4 4 1 1456.1598593450833 62.008194107245579 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 2 MD duplicate(s) at 2000.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 2000, 2000, 2 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.07000Pressure = 5187.488100 New scale = 1.0800000000000003 ============================== Iteration 2 Current scale = 1.0800000000000003 Pressure = -6010.846710 Step reduced to 0.005 New scale = 1.0750000000000004 ============================== Iteration 3 Current scale = 1.0750000000000004 Pressure = -289.042027 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 2 | 2 | 4 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 2 | 2 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1464.35 K Uncertainty = 76.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1464.6579305549667 76.460032557487992 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 2 2 4 1500 3 1 4 1625 0 4 4 1750 0 2 2 2000 0 2 2 current fit 1 1464.6579305549667 76.460032557487992 possibilities: current fit 1 1464.2257128126148 75.960310147770628 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 -5.524632 0.130009 1007.794421 12.322243 7021.827741 -0.00000426 down 1.410e-07 P1 (1) 1250/1 -5.395269 0.161201 1249.581885 13.251212 -11965.598635 -0.00000243 down 2.200e-06 P1 (1) 1250/2 -5.413647 0.160509 1244.219400 13.015603 2860.886889 -0.00000443 down 9.110e-07 P1 (1) 1250/3 -5.417114 0.162259 1257.782780 13.075067 -4655.472034 -0.00000552 down 1.480e-06 P1 (1) 1250/4 -5.416067 0.161829 1254.452295 13.060981 -486.682620 -0.00000670 down 1.420e-07 P1 (1) 1375/1 -5.367881 0.178691 1385.164685 13.521751 -2011.372896 -0.00000343 down 2.760e-06 P1 (1) 1375/2 -5.369700 0.177346 1374.737800 13.260969 -8359.712657 -0.00000583 down 3.700e-06 P1 (1) 1375/3 -5.363603 0.177904 1379.059345 13.361897 -657.997134 -0.00000440 down 3.080e-06 P1 (1) 1375/4 -5.367029 0.177991 1379.739395 13.476191 -5855.891181 -0.00000478 down 1.640e-06 P1 (1) 1500/1 -5.336357 0.195496 1515.430795 13.703086 -8645.427999 -0.00000691 down 2.700e-06 P1 (1) 1500/2 -5.358458 0.193575 1500.539005 13.286791 -476.078331 -0.00000225 down 3.950e-07 P1 (1) 1500/3 -5.370966 0.195935 1518.830985 13.327811 -2897.558840 -0.00000719 down 2.060e-06 P1 (1) 1500/4 -5.335797 0.195180 1512.982185 13.621143 -6712.227325 -0.00000666 down 3.650e-06 P1 (1) 1625/1 -5.301819 0.210217 1629.544095 13.670614 -3914.857575 -0.00000434 down 8.110e-06 P1 (1) 1625/2 -5.313749 0.209594 1624.709555 13.721970 -5675.265476 -0.00000400 down 7.690e-06 P1 (1) 1625/3 -5.333491 0.209939 1627.388700 13.552372 -8894.202273 -0.00000582 down 6.850e-06 P1 (1) 1625/4 -5.312272 0.210094 1628.585900 13.706452 -3330.518484 -0.00000733 down 8.240e-06 P1 (1) 1750/1 -5.268740 0.225892 1751.047350 13.945839 -2689.389771 -0.00000932 down 9.990e-06 P1 (1) 1750/2 -5.249708 0.225702 1749.581130 14.010540 -6320.639470 -0.00000048 down 6.720e-06 P1 (1) 2000/1 -5.140797 0.259915 2014.790805 14.695182 1431.429552 0.00000214 up 1.930e-05 P1 (1) 2000/2 -5.133444 0.255508 1980.629575 14.662280 8580.423683 0.00000192 up 3.570e-05 P1 (1) 500/1 -5.718459 0.064741 501.854131 11.379384 1492.695772 0.00000003 up 1.290e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 2 | 2 | 4 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 2 | 2 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1464.30 K Uncertainty = 75.94 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/c31ea3e2-6843-4a34-8115-bd62d8ca30dc/Pt2O4/Dir_lammps/cost_table.out Collected 76 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 22 Total log files (incl. subruns) = 76 Total wall time = 4:31:48 Total seconds = 16308 Total GPU hours = 4.53 ====================================