======================================================================================================= 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/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/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 = -5023.654186 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 23794.002700 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 9176.050620 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -5023.659628 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 2010.817981 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 = 23922.570200 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -31711.876900 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -5846.553110 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 23922.229500 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 8322.569180 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 = 22367.347800 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -30975.896700 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -4550.701149 Converged! 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 = 62827.955800 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = -16003.666070 Step reduced to 0.005 New scale = 1.0137500000000002 ============================== Iteration 3 Current scale = 1.0137500000000002 Pressure = 7477.643707 Step reduced to 0.0025 New scale = 1.01625 ============================== Iteration 4 Current scale = 1.01625 Pressure = 8536.463453 New scale = 1.01875 ============================== Iteration 5 Current scale = 1.01875 Pressure = -5188.674319 Step reduced to 0.00125 New scale = 1.0175 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/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 = 6624.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6627.0280411744998 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: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 111646.971500 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = 66156.992200 New scale = 1.0375 ============================== Iteration 3 Current scale = 1.0375 Pressure = 36012.682900 New scale = 1.0475 ============================== Iteration 4 Current scale = 1.0475 Pressure = 5426.011646 New scale = 1.0575 ============================== Iteration 5 Current scale = 1.0575 Pressure = -19723.949900 Step reduced to 0.005 New scale = 1.0525000000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/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 = 9745.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9711.5331602724964 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: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 29433.074900 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = 4768.443860 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/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 = 12774.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12750.095738330489 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: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = 28262.367500 New scale = 1.0725000000000002 ============================== Iteration 2 Current scale = 1.0725000000000002 Pressure = 4811.439510 Converged! Now running full trajectory... Completed! ============================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 3598.7337566935666 STD_LMP = 113.47010458753356 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.38597375 PBE_energy_eV_per_atom = -9.47880558 N_solid_PBE = 6 SEM_lammps_solid_PBE = 1.81643700e-02 eV/atom SEM_PBE_solid = 1.97819246e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.74416299 PBE_energy_eV_per_atom = -8.88129659 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 3.40917544e-02 eV/atom SEM_PBE_liquid = 2.73715208e-02 eV/atom DH_LMP_raw_PBE = 0.64181076 eV/atom DH_LMP_PBE = 0.33782139 eV/atom DH_PBE = 0.29351962 eV/atom STD_DH_LMP_PBE = 3.86289019e-02 eV/atom STD_DH_PBE = 3.37716552e-02 eV/atom COV_DH_PBE_LMP = 1.28238058e-03 (eV/atom)^2 Cp_solid_PBE = 3.79986719e-04 eV/atom/K Cp_liquid_PBE = 9.14054427e-04 eV/atom/K Cp_avg_PBE = 5.69980078e-04 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.59750899 eV/atom MT_PBE = 3126.79716535 K STD_PBE = 118.73924603 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 3598.7337566935666 STD_LMP = 113.47010458753356 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.38597375 R2SCAN_energy_eV_per_atom = -17.13232791 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 1.81643700e-02 eV/atom SEM_R2SCAN_solid = 1.75963048e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.74416299 R2SCAN_energy_eV_per_atom = -16.47846005 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 3.40917544e-02 eV/atom SEM_R2SCAN_liquid = 3.36307710e-02 eV/atom DH_LMP_raw_R2SCAN = 0.64181076 eV/atom DH_LMP_R2SCAN = 0.33782139 eV/atom DH_R2SCAN = 0.34987849 eV/atom STD_DH_LMP_R2SCAN = 3.86289019e-02 eV/atom STD_DH_R2SCAN = 3.79560100e-02 eV/atom COV_DH_R2SCAN_LMP = 1.45924541e-03 (eV/atom)^2 Cp_solid_R2SCAN = 3.79986719e-04 eV/atom/K Cp_liquid_R2SCAN = 9.14054427e-04 eV/atom/K Cp_avg_R2SCAN = 5.69980078e-04 eV/atom/K DeltaT_R2SCAN = 533.33 K DH_raw_R2SCAN = 0.65386787 eV/atom MT_R2SCAN = 3727.17529859 K STD_R2SCAN = 126.18681707 K === DFT corrections end === Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/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 = 17699.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17725.419452308812 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: 1.0725000000000002 ============================== Iteration 1 Current scale = 1.0725000000000002 Pressure = -5500.038350 Step reduced to 0.005 New scale = 1.0675000000000003 ============================== Iteration 2 Current scale = 1.0675000000000003 Pressure = 854.283570 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/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 = 17760.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17745.246052782681 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 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = 65.063803 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = -2478.054048 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = 2714.718870 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: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = -2465.843812 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = 5426.079940 New scale = 1.0775000000000003 ============================== Iteration 2 Current scale = 1.0775000000000003 Pressure = -12544.954790 Step reduced to 0.005 New scale = 1.0725000000000005 ============================== Iteration 3 Current scale = 1.0725000000000005 Pressure = -9443.740350 New scale = 1.0675000000000006 ============================== Iteration 4 Current scale = 1.0675000000000006 Pressure = 9236.710900 Step reduced to 0.0025 New scale = 1.0700000000000005 ============================== Iteration 5 Current scale = 1.0700000000000005 Pressure = 8873.265600 New scale = 1.0725000000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0725000000000005 ============================== Iteration 1 Current scale = 1.0725000000000005 Pressure = -2414.406370 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/sullected 14 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 2 | 2 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3459.91 K Uncertainty = 428.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3461.3804795269652 431.73215736419422 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 2 2 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: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 1135.055920 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/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 2 | 2 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3533.80 K Uncertainty = 258.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3532.8294766933241 259.78870991922048 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 2 2 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: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 6533.334690 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = -15527.344796 Step reduced to 0.005 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = -14725.852780 New scale = 1.0525000000000004 ============================== Iteration 4 Current scale = 1.0525000000000004 Pressure = 4068.908643 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 4203.426908 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 13888.275300 New scale = 1.0625000000000004 ============================== Iteration 2 Current scale = 1.0625000000000004 Pressure = -17846.645250 Step reduced to 0.005 New scale = 1.0575000000000006 ============================== Iteration 3 Current scale = 1.0575000000000006 Pressure = -7231.462560 New scale = 1.0525000000000007 ============================== Iteration 4 Current scale = 1.0525000000000007 Pressure = 13235.548278 Step reduced to 0.0025 New scale = 1.0550000000000006 ============================== Iteration 5 Current scale = 1.0550000000000006 Pressure = 6510.385010 New scale = 1.0575000000000006 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/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 2 | 2 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3599.27 K Uncertainty = 113.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3599.4903156314331 113.37873373117883 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 2 2 4 4000 0 4 4 4400 0 1 1 current fit 1 3599.4903156314331 113.37873373117883 possibilities: current fit 0 3599.4903156314331 113.37873373117883 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 -9.829790 0.128196 995.918437 13.093304 -700.910968 0.00000007 up 9.790e-09 P1 (1) 1500/1 -9.760881 0.193520 1503.402455 13.277802 -2863.053434 0.00000031 up 3.310e-09 P1 (1) 2000/1 -9.645200 0.258655 2009.413410 13.520014 4377.732096 -0.00000067 down 8.120e-08 P1 (1) 2800/1 -9.542576 0.373157 2898.945210 13.727870 13799.812595 -0.00004127 down 3.170e-07 P1 (1) 3200/1 -9.463529 0.417026 3239.756205 13.974149 10317.293900 -0.00003472 down 3.580e-07 P1 (1) 3200/2 -9.411853 0.419997 3262.831520 14.243562 -9197.893590 -0.00003630 down 1.670e-07 P1 (1) 3200/3 -9.404767 0.423205 3287.758435 14.314377 -14920.988445 -0.00003966 down 1.020e-07 P1 (1) 3200/4 -9.400237 0.414368 3219.105320 14.165520 3463.121375 -0.00003786 down 3.320e-07 P1 (1) 3600/1 -9.245102 0.467508 3631.932830 14.821585 -20048.486734 -0.00003469 down 2.260e-07 P1 (1) 3600/2 -8.933656 0.466295 3622.510670 15.845057 -10165.624650 -0.00000057 down 9.080e-06 P1 (1) 3600/3 -9.006209 0.463096 3597.655645 15.605240 -7117.775468 -0.00000809 down 1.770e-05 P1 (1) 3600/4 -9.241357 0.466518 3624.242480 14.987252 -34877.845650 -0.00004077 down 3.590e-09 P1 (1) 4000/1 -8.639101 0.503214 3909.325155 16.289797 34508.627350 0.00004619 up 9.010e-05 P1 (1) 4000/2 -8.610325 0.506726 3936.602410 16.540667 22132.852950 0.00004440 up 5.180e-05 P1 (1) 4000/3 -8.671353 0.511047 3970.175010 16.376917 29677.257450 0.00002366 up 6.580e-05 P1 (1) 4000/4 -8.642697 0.506935 3938.230375 16.469752 29219.732700 0.00003610 up 7.790e-05 P1 (1) 4400/1 -8.488269 0.559688 4348.049650 17.440537 13305.537669 0.00001269 up 1.880e-04 P1 (1) 500/1 -9.895789 0.063561 493.783958 12.913529 527.900719 0.00000033 up 1.130e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 2 | 2 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3598.73 K Uncertainty = 113.47 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/57c0ea3f-926d-4ea8-82c7-a32e052e35c8/Zr2CN/Dir_lammps/cost_table.out Collected 68 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 68 Total wall time = 2:59:39 Total seconds = 10779 Total GPU hours = 2.99 ====================================