======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: -11.407832180000000 -1.6449827100000001 2.8055663500000003 0.99200171999999931 -9.8698962600000009 -5.6113776600000005 3.9679130799999989 -6.5799308400000003 8.4171277300000007 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.862 11.397 11.397 80.406 94.593 94.592 In UNIT-cell, number of atoms: 2 1 1 total: 4 Inverse Matrix is: -7.9424735126748039E-002 -3.0541820250631754E-003 2.4437456819281771E-002 -2.0263637502508050E-002 -7.0922731258778210E-002 -4.0527275005016114E-002 2.1600849824768616E-002 -5.4002737328154769E-002 7.5603893536040009E-002 In SUPER-cell, number of atoms: 60 30 30 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps ['Zr', 'C', 'N'] elements: ['Zr', 'C', 'N'] counts: [60, 30, 30] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = -5023.651388 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 23794.013300 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 9176.046980 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -5023.659551 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 2010.829407 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 = 23922.382200 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -31711.752600 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -5846.489940 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 23922.378200 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 8322.737270 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 = 23389.109200 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -29457.103700 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -5682.866819 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 22248.660900 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 9338.939530 New scale = 1.00875 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 45875.574000 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = 8039.270950 New scale = 1.02875 ============================== Iteration 3 Current scale = 1.02875 Pressure = -48913.234600 Step reduced to 0.005 New scale = 1.0237500000000002 ============================== Iteration 4 Current scale = 1.0237500000000002 Pressure = -13441.404408 New scale = 1.0187500000000003 ============================== Iteration 5 Current scale = 1.0187500000000003 Pressure = -3050.765610 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/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 = 6602.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6630.0195439360177 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: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = 104740.636100 New scale = 1.0287500000000003 ============================== Iteration 2 Current scale = 1.0287500000000003 Pressure = 61675.623749 New scale = 1.0387500000000003 ============================== Iteration 3 Current scale = 1.0387500000000003 Pressure = 27043.529760 New scale = 1.0487500000000003 ============================== Iteration 4 Current scale = 1.0487500000000003 Pressure = 5428.285647 New scale = 1.0587500000000003 ============================== Iteration 5 Current scale = 1.0587500000000003 Pressure = -19319.716250 Step reduced to 0.005 New scale = 1.0537500000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/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 = 9734.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9727.2538134089027 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: 1.0537500000000004 ============================== Iteration 1 Current scale = 1.0537500000000004 Pressure = 22119.525800 New scale = 1.0637500000000004 ============================== Iteration 2 Current scale = 1.0637500000000004 Pressure = -3057.346630 Converged! Now running full trajectory... Completed! ============================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 3679.3577153941233 STD_LMP = 113.30924252122864 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.37120363 PBE_energy_eV_per_atom = -9.46790582 N_solid_PBE = 7 SEM_lammps_solid_PBE = 2.48882577e-02 eV/atom SEM_PBE_solid = 2.60588487e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.74480808 PBE_energy_eV_per_atom = -8.88256659 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 6.91006947e-02 eV/atom SEM_PBE_liquid = 6.09796972e-02 eV/atom DH_LMP_raw_PBE = 0.62639555 eV/atom DH_LMP_PBE = 0.28814848 eV/atom DH_PBE = 0.24709216 eV/atom STD_DH_LMP_PBE = 7.34461120e-02 eV/atom STD_DH_PBE = 6.63143052e-02 eV/atom COV_DH_PBE_LMP = 4.85034583e-03 (eV/atom)^2 Cp_solid_PBE = 4.11064149e-04 eV/atom/K Cp_liquid_PBE = 1.46919479e-03 eV/atom/K Cp_avg_PBE = 6.16596224e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.58533923 eV/atom MT_PBE = 3155.11109316 K STD_PBE = 129.98370357 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 3679.3577153941233 STD_LMP = 113.30924252122864 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.37120363 R2SCAN_energy_eV_per_atom = -17.12015423 N_solid_R2SCAN = 7 SEM_lammps_solid_R2SCAN = 2.48882577e-02 eV/atom SEM_R2SCAN_solid = 2.52254206e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.74480808 R2SCAN_energy_eV_per_atom = -16.48098247 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 6.91006947e-02 eV/atom SEM_R2SCAN_liquid = 7.18094717e-02 eV/atom DH_LMP_raw_R2SCAN = 0.62639555 eV/atom DH_LMP_R2SCAN = 0.28814848 eV/atom DH_R2SCAN = 0.30092469 eV/atom STD_DH_LMP_R2SCAN = 7.34461120e-02 eV/atom STD_DH_R2SCAN = 7.61112480e-02 eV/atom COV_DH_R2SCAN_LMP = 5.57949546e-03 (eV/atom)^2 Cp_solid_R2SCAN = 4.11064149e-04 eV/atom/K Cp_liquid_R2SCAN = 1.46919479e-03 eV/atom/K Cp_avg_R2SCAN = 6.16596224e-04 eV/atom/K DeltaT_R2SCAN = 548.57 K DH_raw_R2SCAN = 0.63917176 eV/atom MT_R2SCAN = 3842.49672049 K STD_R2SCAN = 132.90126892 K === DFT corrections end === Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12783.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12767.448570786790 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = 25114.621844 New scale = 1.0737500000000004 ============================== Iteration 2 Current scale = 1.0737500000000004 Pressure = 7301.345990 New scale = 1.0837500000000004 ============================== Iteration 3 Current scale = 1.0837500000000004 Pressure = -12193.683730 Step reduced to 0.005 New scale = 1.0787500000000005 ============================== Iteration 4 Current scale = 1.0787500000000005 Pressure = -7944.037780 New scale = 1.0737500000000006 ============================== Iteration 5 Current scale = 1.0737500000000006 Pressure = 11147.820550 Step reduced to 0.0025 New scale = 1.0762500000000006 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluscng7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/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 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17724.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17763.946348883499 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0762500000000006 ============================== Iteration 1 Current scale = 1.0762500000000006 Pressure = -7235.354570 Step reduced to 0.005 New scale = 1.0712500000000007 ============================== Iteration 2 Current scale = 1.0712500000000007 Pressure = -71.010930 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17743.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17732.355387842428 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = 3370.522220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = -4676.157050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = 1186.950590 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0712500000000007 ============================== Iteration 1 Current scale = 1.0712500000000007 Pressure = -3351.616184 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0712500000000007 ============================== Iteration 1 Current scale = 1.0712500000000007 Pressure = -14241.444220 Step reduced to 0.005 New scale = 1.0662500000000008 ============================== Iteration 2 Current scale = 1.0662500000000008 Pressure = 11731.314874 Step reduced to 0.0025 New scale = 1.0687500000000008 ============================== Iteration 3 Current scale = 1.0687500000000008 Pressure = -1891.595050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0687500000000008 ============================== Iteration 1 Current scale = 1.0687500000000008 Pressure = 4919.037557 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 6 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 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3656.03 K Uncertainty = 296.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3655.3903594945359 295.86462484193470 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 3 1 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 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: 1.0537500000000004 ============================== Iteration 1 Current scale = 1.0537500000000004 Pressure = 11205.560060 New scale = 1.0637500000000004 ============================== Iteration 2 Current scale = 1.0637500000000004 Pressure = -4282.480360 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3200, 3200, 1 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 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 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3669.41 K Uncertainty = 183.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3668.8456461007900 181.65448253894587 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 3 1 4 4000 0 4 4 4400 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 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 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: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = -14215.024495 Step reduced to 0.005 New scale = 1.0587500000000005 ============================== Iteration 2 Current scale = 1.0587500000000005 Pressure = -16353.372120 New scale = 1.0537500000000006 ============================== Iteration 3 Current scale = 1.0537500000000006 Pressure = -4875.206420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = -5050.373970 Step reduced to 0.005 New scale = 1.0487500000000007 ============================== Iteration 2 Current scale = 1.0487500000000007 Pressure = 17682.877350 Step reduced to 0.0025 New scale = 1.0512500000000007 ============================== Iteration 3 Current scale = 1.0512500000000007 Pressure = 12217.999330 New scale = 1.0537500000000006 ============================== Iteration 4 Current scale = 1.0537500000000006 Pressure = -1657.247957 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = 8126.375790 New scale = 1.0637500000000006 ============================== Iteration 2 Current scale = 1.0637500000000006 Pressure = -20894.143880 Step reduced to 0.005 New scale = 1.0587500000000007 ============================== Iteration 3 Current scale = 1.0587500000000007 Pressure = 1384.726570 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 6 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 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3679.20 K Uncertainty = 113.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3679.2827264025391 113.68677819516786 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 3 1 4 4000 0 4 4 4400 0 1 1 current fit 1 3679.2827264025391 113.68677819516786 possibilities: current fit 0 3679.2827264025391 113.68677819516786 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 -9.829544 0.127966 994.132840 13.093199 -754.397609 0.00000012 up 4.200e-09 P1 (1) 1500/1 -9.759152 0.191647 1488.851495 13.281926 -1945.400067 0.00000172 up 1.820e-08 P1 (1) 2000/1 -9.644254 0.258333 2006.914085 13.501168 7728.893095 -0.00000151 down 4.470e-08 P1 (1) 2800/1 -9.527015 0.360282 2798.924395 13.606824 37729.666200 -0.00003189 down 8.660e-08 P1 (1) 3200/1 -9.422991 0.418186 3248.763700 14.068186 10400.148218 -0.00004090 down 2.400e-07 P1 (1) 3200/2 -9.385543 0.424017 3294.062780 14.424118 -23150.134225 -0.00004608 down 4.060e-07 P1 (1) 3200/3 -9.394541 0.414976 3223.825045 14.185582 4901.574215 -0.00002987 down 2.150e-07 P1 (1) 3200/4 -9.442807 0.417905 3246.584010 14.169054 -7387.783850 -0.00004992 down 1.920e-09 P1 (1) 3600/1 -9.303180 0.468791 3641.899340 14.743628 -30971.635560 -0.00004410 down 1.780e-07 P1 (1) 3600/2 -9.184646 0.471748 3664.870910 15.093459 -24390.471420 -0.00003298 down 4.260e-06 P1 (1) 3600/3 -9.146430 0.465584 3616.984465 15.274238 -34095.798100 -0.00003310 down 2.310e-07 P1 (1) 3600/4 -9.242356 0.470715 3656.849450 14.925618 -30719.364850 -0.00003868 down 5.480e-07 P1 (1) 4000/1 -8.668152 0.507697 3944.151630 16.493746 14522.965595 0.00002795 up 8.200e-05 P1 (1) 4000/2 -8.714933 0.503232 3909.462920 16.448041 11839.104450 0.00001785 up 4.110e-05 P1 (1) 4000/3 -8.610925 0.511349 3972.519560 16.588962 23187.945260 0.00004020 up 8.130e-05 P1 (1) 4000/4 -8.636818 0.507511 3942.704510 16.509835 21895.181695 0.00003613 up 8.840e-05 P1 (1) 4400/1 -8.490865 0.562563 4370.387700 17.369181 16394.325329 0.00001639 up 1.370e-04 P1 (1) 500/1 -9.895789 0.063561 493.785508 12.913529 527.860418 0.00000033 up 1.140e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 6 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 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3679.36 K Uncertainty = 113.31 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/5bb2ac6d-7f3e-43f0-9f75-c1fbaad305be/Zr2CN/Dir_lammps/cost_table.out Collected 72 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 72 Total wall time = 2:12:27 Total seconds = 7947 Total GPU hours = 2.21 ====================================