======================================================================================================= 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: -4.4102054900000001 -5.3781404700000000 10.552350930000001 -4.4102054900000001 -10.824870960000000 -7.8761326800000004 13.230616470000001 -5.4010038099999997 0.89207274999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.638 14.095 14.318 91.962 96.310 91.751 In UNIT-cell, number of atoms: 2 12 total: 14 Inverse Matrix is: -2.0613345821464409E-002 -2.0613345821464409E-002 6.1840037464393233E-002 -3.9599867804889131E-002 -5.6690826336639757E-002 -3.2096898047176296E-002 6.5967978326397891E-002 -3.7508259622286363E-002 9.4865729013705099E-003 In SUPER-cell, number of atoms: 22 132 total: 154 POSCAR_STRCT atoms = 154 Accepted radius = 14 with 154 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps ['Ba', 'N'] elements: ['Ba', 'N'] counts: [22, 132] solid atom IDs: 1:154 liquid atom IDs: 155:308 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 = 22418.889100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 14246.764080 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 5922.172910 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = -559.525780 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 7764.139650 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 8135.503490 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 6578.494690 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = -3000.115160 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 18890.970780 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 15616.269200 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 14958.904220 New scale = 1.09 ============================== Iteration 4 Current scale = 1.09 Pressure = 9967.860750 New scale = 1.1 ============================== Iteration 5 Current scale = 1.1 Pressure = 8951.309800 New scale = 1.11 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.11 ============================== Iteration 1 Current scale = 1.11 Pressure = -1122.434750 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8257.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8260.7337003641805 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 7249.101430 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 3577.605940 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 506.77 K Uncertainty = 3019.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3020.3156412439562 500 1 0 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -4913.917700 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 635.44 K Uncertainty = 3002.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 635.43862111999988 2994.3778282246267 500 1 0 1 625 1 0 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -2399.419780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -4159.064010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -2145.419220 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 3176.120352 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 5404.992969 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 112.352220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1615.891850 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 750.96 K Uncertainty = 2386.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 750.95554278699990 2374.5539014830688 500 1 0 1 625 4 0 4 750 3 1 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 3333.426174 Converged! Now running full trajectory... Completed! ============================== 875, 875, 1 Adaptive temp step = 100 875 Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 905.59 K Uncertainty = 334.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 905.22697413966011 333.57512820107030 500 1 0 1 625 4 0 4 750 3 1 4 875 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 357.235620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1264.141170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1285.127100 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 854.7251070816262 STD_LMP = 47.31914348042823 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 = 854.7251070816262 STD_LMP = 47.31914348042823 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 === Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 3 | 1 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 902.73 K Uncertainty = 2553.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 902.72529549900003 2554.1697434696398 500 1 0 1 625 4 0 4 750 3 1 4 875 3 1 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 5988.609318 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = -3589.066590 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 2562.214580 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3762.791117 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 8 Wrote jobs_results.out ----------------------------------------mp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 3 | 1 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 917.05 K Uncertainty = 144.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 916.67231554799378 143.12877322403136 500 1 0 1 625 4 0 4 750 3 1 4 875 3 1 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 916.67231554799378 143.12877322403136 possibilities: current fit 1 915.97677426343625 143.33159385592577 possibilities: 500.00000000000000 2 0 2 1 910.03371416080506 125.72097720110419 625.00000000000000 8 0 8 1 899.93441243230825 89.622930619188921 625.00000000000000 7 1 8 1 843.37700985999993 1193.7007749540692 750.00000000000000 6 2 8 1 928.54588947002071 177.69704097591915 750.00000000000000 7 1 8 1 912.62121590722040 87.573426113325013 875.00000000000000 6 2 8 1 995.73068798763688 264.53428179277296 875.00000000000000 3 5 8 1 828.80952072976629 51.137330637513408 1000.0000000000000 0 8 8 1 855.44302560056519 48.797843745282634 1000.0000000000000 3 5 8 1 933.57871283999998 1640.5440956894490 1500.0000000000000 0 2 2 1 892.81951622519716 88.386564637085797 1500.0000000000000 0 2 2 1 893.45831244125111 89.165658880287353 2000.0000000000000 0 2 2 1 897.31631175859332 95.943514884185134 562.50000000000000 4 0 4 1 899.99522178547682 95.286643929607465 687.50000000000000 3 1 4 1 847.30776373599997 884.44345918519366 812.50000000000000 3 1 4 1 928.74826872623521 145.31228944455992 937.50000000000000 1 3 4 1 874.95912639985795 66.459995274685184 1250.0000000000000 0 4 4 1 872.17299528172816 57.230012535142841 1750.0000000000000 0 4 4 1 881.45677243794592 66.680225578225432 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 2 MD duplicate(s) at 1500.0000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.11 ============================== Iteration 1 Current scale = 1.11 Pressure = -6204.414523 Step reduced to 0.005 New scale = 1.1050000000000002 ============================== Iteration 2 Current scale = 1.1050000000000002 Pressure = 690.545800 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/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 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 3 | 1 | 4 1000 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 893.49 K Uncertainty = 89.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 892.56590995755960 88.427614513787418 500 1 0 1 625 4 0 4 750 3 1 4 875 3 1 4 1000 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 892.56590995755960 88.427614513787418 possibilities: current fit 1 892.61286745416101 88.217976543100391 possibilities: 500.00000000000000 2 0 2 1 891.89475023929629 85.083769050337679 625.00000000000000 8 0 8 1 891.50405960003627 73.243457649869143 625.00000000000000 7 1 8 1 983.69839936473181 351.94668258905159 750.00000000000000 6 2 8 1 892.40959154643804 95.742631934293982 750.00000000000000 7 1 8 1 903.55229620572823 70.882441388685947 875.00000000000000 6 2 8 1 930.63325558270174 105.25026091532639 875.00000000000000 3 5 8 1 827.54890271680574 48.704523055521051 1000.0000000000000 0 8 8 1 854.79427127520319 47.873951159035244 1000.0000000000000 3 5 8 1 931.37673794000000 1224.5005443285604 1500.0000000000000 0 4 4 1 880.90848102653945 67.190063328157791 1500.0000000000000 0 4 4 1 880.70479110174790 67.062079690461445 2000.0000000000000 0 2 2 1 887.18139857740130 77.411228935962697 562.50000000000000 4 0 4 1 890.04481680318827 76.514437492569186 687.50000000000000 3 1 4 1 901.18133961744275 136.04385933431840 812.50000000000000 3 1 4 1 902.21159069511043 85.878842328731750 937.50000000000000 1 3 4 1 871.13496549216507 59.104427130150114 1250.0000000000000 0 4 4 1 870.55756567325329 55.332937440062715 1750.0000000000000 0 4 4 1 878.43411354207785 63.301475691974204 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.0000000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 2 MD duplicate(s) at 2000.0000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 2000, 2000, 2 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.11 ============================== Iteration 1 Current scale = 1.11 Pressure = -7417.246006 Step reduced to 0.005 New scale = 1.1050000000000002 ============================== Iteration 2 Current scale = 1.105000000000000Pressure = 3601.005850 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/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 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 3 | 1 | 4 1000 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 887.24 K Uncertainty = 77.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 886.89960586090410 76.597789354899206 500 1 0 1 625 4 0 4 750 3 1 4 875 3 1 4 1000 0 4 4 1500 0 2 2 2000 0 2 2 current fit 1 886.89960586090410 76.597789354899206 possibilities: current fit 1 887.10882703062759 77.589360238557319 possibilities: 500.00000000000000 2 0 2 1 886.69484137420477 75.419468511664718 625.00000000000000 8 0 8 1 888.24872412457069 67.833964686787183 625.00000000000000 7 1 8 1 897.48986296769363 142.93472872927384 750.00000000000000 6 2 8 1 884.27849352322460 79.703683837019426 750.00000000000000 7 1 8 1 900.72455973287310 65.145520661914176 875.00000000000000 6 2 8 1 920.04222073198673 82.047182429507487 875.00000000000000 3 5 8 1 827.44930748569038 47.862891177941179 1000.0000000000000 0 8 8 1 854.69545458177311 47.535639755881355 1000.0000000000000 3 5 8 1 1018.6066392362417 226.85751107132663 1500.0000000000000 0 4 4 1 878.91300976779576 64.483010512312958 1500.0000000000000 0 4 4 1 879.07348040264594 64.544884027736686 2000.0000000000000 0 4 4 1 881.68851399166408 67.698601726917104 562.50000000000000 4 0 4 1 886.84481971347543 70.435308114268381 687.50000000000000 3 1 4 1 883.34284624410998 8 98.724488232545127 812.50000000000000 3 1 4 1 896.49233038095122 73.475715621615294 937.50000000000000 1 3 4 1 870.06140588028700 56.747600615781899 1250.0000000000000 0 4 4 1 870.46682891670571 54.859706788595588 1750.0000000000000 0 4 4 1 877.28557361041453 61.926226892069373 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 8 MD duplicate(s) at 1000.0000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 8 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1400 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.0Pressure = 6952.978336 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 75.461111 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1500 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = -2954.395820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1600 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = -2220.801713 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1700 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 4818.513600 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 3 | 1 | 4 1000 | 0 | 8 | 8 1500 | 0 | 2 | 2 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 854.73 K Uncertainty = 47.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 854.72436793755082 47.219518697740156 500 1 0 1 625 4 0 4 750 3 1 4 875 3 1 4 1000 0 8 8 1500 0 2 2 2000 0 2 2 current fit 1 854.72436793755082 47.219518697740156 possibilities: current fit 1 854.79638546140689 47.470727256095550 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 -7.421898 0.127307 988.100979 20.844545 4755.862824 0.00000080 up 7.180e-06 P1 (1) 1000/2 -7.416724 0.127377 988.640536 21.624854 2268.873860 0.00000093 up 3.390e-06 P1 (1) 1000/3 -7.411995 0.127404 988.849830 21.620674 822.517081 0.00000234 up 7.300e-06 P1 (1) 1000/4 -7.427566 0.127757 991.594452 21.595423 2668.272066 -0.00000078 down 5.760e-06 P1 (1) 1000/5 -7.419921 0.128748 999.278829 21.947648 2970.661402 -0.00000060 down 1.040e-05 P1 (1) 1000/6 -7.426981 0.128547 997.723722 21.418307 -188.475249 -0.00000017 down 6.620e-06 P1 (1) 1000/7 -7.415073 0.128439 996.885141 21.219222 -74.995370 -0.00000002 down 5.470e-06 P1 (1) 1000/8 -7.424630 0.127399 988.814753 22.153443 3302.029381 0.00000074 up 7.000e-06 P1 (1) 1500/1 -7.346580 0.191451 1485.954055 24.436524 6330.109014 0.00000007 up 5.760e-05 P1 (1) 1500/2 -7.346918 0.193718 1503.549850 24.526007 5665.996493 -0.00000056 down 1.050e-04 P1 (1) 2000/1 -7.289395 0.257005 1994.756145 25.446458 12800.054630 -0.00000032 down 1.400e-04 P1 (1) 2000/2 -7.284263 0.256285 1989.168720 25.115963 11963.937905 -0.00000023 down 8.480e-05 P1 (1) 500/1 -7.510807 0.064477 500.437114 18.471798 -241.749384 -0.00000005 down 4.890e-08 P1 (1) 625/1 -7.503416 0.080420 624.180579 17.996020 2592.294279 -0.00000182 down 3.370e-07 P1 (1) 625/2 -7.495273 0.079908 620.205972 18.591416 -964.778500 -0.00000079 down 1.430e-07 P1 (1) 625/3 -7.494073 0.081566 633.078693 18.474699 -499.188606 -0.00000069 down 2.920e-06 P1 (1) 625/4 -7.498419 0.080559 625.263068 18.245327 594.026903 -0.00000102 down 8.100e-08 P1 (1) 750/1 -7.462892 0.097091 753.573811 20.049515 243.405453 0.00000053 up 3.640e-06 P1 (1) 750/2 -7.462738 0.096677 750.365618 19.719515 -625.301750 0.00000059 up 1.760e-06 P1 (1) 750/3 -7.462469 0.097023 753.050335 19.940862 2142.129652 -0.00000040 down 1.360e-06 P1 (1) 750/4 -7.464108 0.096285 747.315915 19.674132 1202.130447 0.00000022 up 2.270e-07 P1 (1) 875/1 -7.436230 0.112450 872.787925 20.267120 1734.113864 0.00000171 up 3.360e-06 P1 (1) 875/2 -7.440478 0.112799 875.494666 20.298452 1317.767797 0.00000116 up 9.180e-07 P1 (1) 875/3 -7.439136 0.113606 881.760835 20.293916 1000.165966 0.00000042 up 2.970e-06 P1 (1) 875/4 -7.436069 0.112777 875.326546 20.593915 1979.130582 0.00000021 up 1.390e-06 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 3 | 1 | 4 1000 | 0 | 8 | 8 1500 | 0 | 2 | 2 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 854.73 K Uncertainty = 47.32 K ====================================