======================================================================================================= 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: -4.5926571114000003 6.8889856671000000 -11.481642778500001 0.0000000000000000 -13.777971334200000 -4.5926571114000003 -13.777971334200000 -2.2963285557000002 6.8889856671000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.156 14.523 15.574 90.000 98.251 101.841 In UNIT-cell, number of atoms: 12 4 16 total: 32 Inverse Matrix is: -3.4021699467210953E-002 -6.8043398934421887E-003 -6.1239059040979725E-002 2.0413019680326574E-002 -6.1239059040979725E-002 -6.8043398934421922E-003 -6.1239059040979711E-002 -3.4021699467210953E-002 2.0413019680326574E-002 In SUPER-cell, number of atoms: 96 32 128 total: 256 POSCAR_STRCT atoms = 256 Accepted radius = 14 with 256 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps ['Hf', 'Ta', 'C'] elements: ['Hf', 'Ta', 'C'] counts: [96, 32, 128] solid atom IDs: 1:256 liquid atom IDs: 257:512 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 = -7591.740230 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 23112.323600 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 7580.414070 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -7591.752040 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -52.406446 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 21326.272300 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -40936.595400 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -10190.252330 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 21326.076300 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 5407.806960 New scale = 1.00375 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 18399.470400 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -40544.595200 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -12956.800950 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 17972.367500 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 2635.210690 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 95059.854200 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = 41231.122800 New scale = 1.02625 ============================== Iteration 3 Current scale = 1.02625 Pressure = -9103.256253 Step reduced to 0.005 New scale = 1.0212500000000002 ============================== Iteration 4 Current scale = 1.0212500000000002 Pressure = 10451.614890 Step reduced to 0.0025 New scale = 1.0237500000000002 ============================== Iteration 5 Current scale = 1.0237500000000002 Pressure = 1391.692913 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/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 = 6620.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.2714139370291 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: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = 67704.876300 New scale = 1.0337500000000002 ============================== Iteration 2 Current scale = 1.0337500000000002 Pressure = 28250.521400 New scale = 1.0437500000000002 ============================== Iteration 3 Current scale = 1.0437500000000002 Pressure = -6079.048310 Step reduced to 0.005 New scale = 1.0387500000000003 ============================== Iteration 4 Current scale = 1.0387500000000003 Pressure = 15515.216100 Step reduced to 0.0025 New scale = 1.0412500000000002 ============================== Iteration 5 Current scale = 1.0412500000000002 Pressure = -3054.280260 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9734.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9742.1148323300185 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = 31380.263300 New scale = 1.0512500000000002 ============================== Iteration 2 Current scale = 1.0512500000000002 Pressure = 2121.947800 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 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 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14288.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14288.126382904313 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = 24036.432790 New scale = 1.0512500000000002 ============================== Iteration 2 Current scale = 1.0512500000000002 Pressure = -23144.093530 Step reduced to 0.005 New scale = 1.0462500000000003 ============================== Iteration 3 Current scale = 1.0462500000000003 Pressure = 867.945150 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13754.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13778.787915396280 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = -10336.249605 Step reduced to 0.005 New scale = 1.0412500000000005 ============================== Iteration 2 Current scale = 1.0412500000000005 Pressure = 18586.101510 Step reduced to 0.0025 New scale = 1.0437500000000004 ============================== Iteration 3 Current scale = 1.0437500000000004 Pressure = 12061.108610 New scale = 1.0462500000000003 ============================== Iteration 4 Current scale = 1.0462500000000003 Pressure = -3934.919704 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = -3034.032373 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = 251.143969 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0512500000000002 ============================== Iteration 1 Current scale = 1.0512500000000002 Pressure = -4255.412080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0512500000000002 ============================== Iteration 1 Current scale = 1.0512500000000002 Pressure = -4463.654380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0512500000000002 ============================== Iteration 1 Current scale = 1.0512500000000002 === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 3450.974139410234 STD_LMP = 147.37680260880362 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 = 3450.974139410234 STD_LMP = 147.37680260880362 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 = -2670.210540 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 3 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 | 1 | 0 | 1 3200 | 3 | 1 | 4 3600 | 2 | 2 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3601.40 K Uncertainty = 13065.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3601.4048212000007 13041.285473673919 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 3 1 4 3600 2 2 4 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 1 MD duplicate(s) at 4000.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = 8237.447470 New scale = 1.0512500000000002 ============================== Iteration 2 Current scale = 1.0512500000000002 Pressure = -39490.068070 Step reduced to 0.005 New scale = 1.0462500000000003 ============================== Iteration 3 Current scale = 1.0462500000000003 Pressure = -18350.654863 New scale = 1.0412500000000005 ============================== Iteration 4 Current scale = 1.0412500000000005 Pressure = -6681.723700 New scale = 1.0362500000000006 ============================== Iteration 5 Current scale = 1.0362500000000006 Pressure = 15968.145450 Step reduced to 0.0025 New scale = 1.0387500000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0387500000000005 ============================== Iteration 1 Current scale = 1.0387500000000005 Pressure = 14234.029380 New scale = 1.0487500000000005 ============================== Iteration 2 Current scale = 1.0487500000000005 Pressure = -25740.008422 Step reduced to 0.005 New scale = 1.0437500000000006 ============================== Iteration 3 Current scale = 1.0437500000000006 Pressure = -10400.317800 New scale = 1.0387500000000007 ============================== Iteration 4 Current scale = 1.0387500000000007 Pressure = 9088.924770 Step reduced to 0.0025 New scale = 1.0412500000000007 ============================== Iteration 5 Current scale = 1.0412500000000007 Pressure = -6249.086626 Step reduced to 0.00125 New scale = 1.0400000000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 1843.848920 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0512500000000002 ============================== Iteration 1 Current scale = 1.0512500000000002 Pressure = 13244.676370 New scale = 1.0612500000000002 ============================== Iteration 2 Current scale = 1.0612500000000002 Pressure = -11074.314960 Step reduced to 0.005 New scale = 1.0562500000000004 ============================== Iteration 3 Current scale = 1.0562500000000004 Pressure = -4091.109558 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 4 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 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 2 | 2 | 4 4000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3521.77 K Uncertainty = 13962.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3521.7727580359997 13964.490231049629 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 2 2 4 4000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = -574.276560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = 523.341846 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = -5432.273706 Step reduced to 0.005 New scale = 1.0512500000000005 ============================== Iteration 2 Current scale = 1.0512500000000005 Pressure = 18311.357120 Step reduced to 0.0025 New scale = 1.0537500000000004 ============================== Iteration 3 Current scale = 1.0537500000000004 Pressure = 10059.869070 New scale = 1.0562500000000004 ============================== Iteration 4 Current scale = 1.0562500000000004 Pressure = -727.372790 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 7 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 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 2 | 2 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3479.17 K Uncertainty = 601.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3479.1743687467524 598.10202380116357 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 2 2 4 4000 0 4 4 current fit 1 3479.1743687467524 598.10202380116357 possibilities: current fit 1 3479.1743687467524 605.41966743934302 possibilities: 500.00000000000000 2 0 2 1 3479.1743687467524 606.04234767877404 1000.0000000000000 2 0 2 1 3478.4448552103677 576.77233136421376 1000.0000000000000 2 0 2 1 3478.4448552103677 571.21165205150317 1500.0000000000000 2 0 2 1 3476.2478815135000 510.29090470502587 1500.0000000000000 2 0 2 1 3476.2478815135000 513.47116922912301 2000.0000000000000 2 0 2 1 3610.4782003911059 451.26274468013730 2000.0000000000000 2 0 2 1 3610.4082709415920 452.54973845797889 2800.0000000000000 8 0 8 1 3550.8092478603785 232.32722660946541 2800.0000000000000 7 1 8 1 3401.3187979579470 11159.211774918133 3200.0000000000000 6 2 8 1 3453.1144758433602 666.61391767727946 3200.0000000000000 6 2 8 1 3453.1144758433602 661.92832983241703 3600.0000000000000 4 4 8 1 3516.8930026966000 537.54950209597280 3600.0000000000000 3 5 8 1 3467.1952346893727 193.89283854541415 4000.0000000000000 0 8 8 1 3450.8480445406299 148.79213760113345 750.00000000000000 4 0 4 1 3476.4566871259999 575.26202478387040 1250.0000000000000 4 0 4 1 3614.4442368014543 464.34698600881245 1750.0000000000000 4 0 4 1 3580.0405831693793 364.90735645276567 2400.0000000000000 4 0 4 1 3550.8709405057639 270.13628135670149 3000.0000000000000 3 1 4 1 3419.0292696482002 3712.2890303343065 3400.0000000000000 2 2 4 1 3587.5916829422927 450.35822634460646 3800.0000000000000 1 3 4 1 3512.9602888278041 212.55351827037907 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next jobob: 4 MD duplicate(s) at 4000.0000000000000 K next job: 2 MD duplicate(s) at 2000.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 2000, 2000, 2 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = -1944.220700 Converged! Now running full trajectory..Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 2 | 0 | 2 2800 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 2 | 2 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3613.66 K Uncertainty = 462.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3614.3579020548718 460.19052131591451 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 2 0 2 2800 4 0 4 3200 3 1 4 3600 2 2 4 4000 0 4 4 current fit 1 3614.3579020548718 460.19052131591451 possibilities: current fit 1 3607.9484136605347 450.05261968241007 possibilities: 500.00000000000000 2 0 2 1 3612.1247821246957 458.85612533753613 1000.0000000000000 2 0 2 1 3607.7867991835342 445.41460345189626 1000.0000000000000 2 0 2 1 3610.6609391679417 452.51601723119876 1500.0000000000000 2 0 2 1 3600.8328482877655 424.79654239964663 1500.0000000000000 2 0 2 1 3599.2356917174989 421.02234588854907 2000.0000000000000 4 0 4 1 3573.5980375413196 346.10894093107510 2000.0000000000000 4 0 4 1 3573.9976591252666 347.53636048824228 2800.0000000000000 8 0 8 1 3546.9825605404808 226.31468861924930 2800.0000000000000 7 1 8 1 3407.1138259695240 10245.989906229393 3200.0000000000000 6 2 8 1 3635.4797850607401 497.16257090997027 3200.0000000000000 6 2 8 1 3636.7822860538145 497.32524113281835 3600.0000000000000 4 4 8 1 3630.5815206159205 403.35888202199754 3600.0000000000000 3 5 8 1 3465.2779441516436 187.39734939178368 4000.0000000000000 0 8 8 1 3451.7671813957982 148.41625623329961 750.00000000000000 4 0 4 1 3608.1209002417313 444.42578832768072 1250.0000000000000 4 0 4 1 3592.4383093272399 399.49484758683184 1750.0000000000000 4 0 4 1 3570.6337582868800 334.18277823461688 2400.0000000000000 4 0 4 1 3548.2201131360125 262.67303074692865 3000.0000000000000 3 1 4 1 3417.6945420142079 1312.5960921001893 3400.0000000000000 2 2 4 1 3551.7654890354406 353.56029046570922 3800.0000000000000 1 3 4 1 3512.8329793018056 204.17522149260691 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 8 MD duplicate(s) at 4000.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 4000, 4000, 8 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1400 ... Using scale from current temperature folder: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = 1378.814930 Converged! Now running full trajectory..Completed! ============================== Start running job (temp, id) 4000 1500 ... Using scale from current temperature folder: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = 1414.048620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1600 ... Using scale from current temperature folder: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = 6276.185166 New scale = 1.0662500000000004 ============================== Iteration 2 Current scale = 1.0662500000000004 Pressure = -23634.868052 Step reduced to 0.005 New scale = 1.0612500000000005 ============================== Iteration 3 Current scale = 1.0612500000000005 Pressure = -10366.714600 New scale = 1.0562500000000006 ============================== Iteration 4 Current scale = 1.0562500000000006 Pressure = 2338.915830 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1700 ... Using scale from current temperature folder: 1.0562500000000006 ============================== Iteration 1 Current scale = 1.0562500000000006 Pressure = 280.167730 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 2 | 0 | 2 2800 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 2 | 2 | 4 4000 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3449.67 K Uncertainty = 148.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3450.9707226425885 147.94101527650417 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 2 0 2 2800 4 0 4 3200 3 1 4 3600 2 2 4 4000 0 8 8 current fit 1 3450.9707226425885 147.94101527650417 possibilities: current fit 1 3451.2069790708142 147.77686235287510 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 -10.582618 0.128993 999.884729 12.468074 -1865.240823 0.00000049 up 3.750e-09 P1 (1) 1500/1 -10.516068 0.194121 1504.725840 12.600632 -432.187305 -0.00000031 down 3.380e-09 P1 (1) 2000/1 -10.409609 0.256003 1984.402540 12.697786 22922.623390 -0.00000971 down 1.130e-07 P1 (1) 2000/2 -10.391752 0.256343 1987.038865 12.712967 26273.585450 -0.00000876 down 1.420e-07 P1 (1) 2800/1 -10.244662 0.369954 2867.688425 13.187699 -2420.827510 -0.00005001 down 2.870e-07 P1 (1) 2800/2 -10.141897 0.369462 2863.876940 13.500752 -17585.288765 -0.00004066 down 2.350e-06 P1 (1) 2800/3 -10.247322 0.365208 2830.902090 13.178973 351.094793 -0.00004531 down 6.380e-07 P1 (1) 2800/4 -10.185780 0.360545 2794.759710 13.313899 -7828.919378 -0.00003875 down 1.630e-06 P1 (1) 3200/1 -10.075143 0.420451 3259.112410 13.772633 -31691.060050 -0.00005297 down 6.630e-08 P1 (1) 3200/2 -10.077429 0.422598 3275.759670 13.704598 -19877.850150 -0.00004258 down 1.170e-06 P1 (1) 3200/3 -10.088740 0.423157 3280.088930 13.697707 -26862.290100 -0.00004376 down 3.810e-06 P1 (1) 3200/4 -10.156586 0.418371 3242.992990 13.513345 -21565.166175 -0.00005269 down 3.820e-07 P1 (1) 3600/1 -9.786400 0.471447 3654.407555 14.321665 -13418.017722 -0.00001804 down 8.170e-06 P1 (1) 3600/2 -9.925967 0.474046 3674.555940 14.139767 -28793.612900 -0.00003653 down 1.970e-06 P1 (1) 3600/3 -9.840902 0.469224 3637.175135 14.230331 -14217.001680 -0.00002417 down 5.440e-06 P1 (1) 3600/4 -9.894166 0.464878 3603.487140 14.118436 -18802.863850 -0.00002860 down 1.910e-07 P1 (1) 4000/1 -9.540745 0.512620 3973.561675 14.813462 6379.463555 0.00001001 up 2.500e-05 P1 (1) 4000/2 -9.648207 0.515086 3992.678890 14.653472 -6269.345377 -0.00000726 down 1.780e-05 P1 (1) 4000/3 -9.538311 0.514089 3984.948330 14.900870 -2327.453231 0.00000632 up 1.850e-05 P1 (1) 4000/4 -9.611603 0.517055 4007.938810 14.701635 -2983.592741 0.00000602 up 7.790e-06 P1 (1) 4000/5 -9.573487 0.511084 3961.656380 14.831341 -5515.750824 0.00000147 up 6.340e-06 P1 (1) 4000/6 -9.566331 0.516108 4000.595295 14.834658 -4166.611185 0.00000522 up 2.300e-05 P1 (1) 4000/7 -9.463079 0.518707 4020.742745 14.991549 4750.511465 0.00002057 up 2.010e-05 P1 (1) 4000/8 -9.576269 0.516373 4002.655505 14.810008 -5926.955854 0.00000620 up 1.940e-05 P1 (1) 500/1 -10.649213 0.064606 500.793886 12.315245 959.159773 -0.00000001 down 1.480e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 2 | 0 | 2 2800 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 2 | 2 | 4 4000 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3450.97 K Uncertainty = 147.38 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/cost_table.out Collected 92 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 25 Total log files (incl. subruns) = 92 Total wall time = 4:45:35 Total seconds = 17135 Total GPU hours = 4.76 ====================================