======================================================================================================= 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: -4.8100473000000008 -5.4419509100000001 8.3312548900000003 -2.8860283000000000 -8.1629263099999996 -8.3312457100000010 9.6200944800000006 -5.4419509200000000 3.3324970600000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.053 12.015 11.544 94.592 85.007 94.797 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -4.7792648927317445E-002 -1.7922283197798851E-002 7.4676073405658142E-002 -4.6467423452098089E-002 -6.3364719474582568E-002 -4.2243127568423591E-002 6.2084483977036045E-002 -5.1737070633786242E-002 1.5521121422232591E-002 In SUPER-cell, number of atoms: 58 58 total: 116 POSCAR_STRCT atoms = 116 Accepted radius = 11 with 116 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps ['Zr', 'C'] elements: ['Zr', 'C'] counts: [58, 58] solid atom IDs: 1:116 liquid atom IDs: 117:232 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 = -3783.856280 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 16622.999800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -37954.733900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -12559.417910 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 16623.316100 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 1784.082045 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 37302.161700 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -7021.799759 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 14115.249610 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 4 Current scale = 1.0100000000000002 Pressure = -4009.200660 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 85618.913300 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 50637.935500 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -6560.434530 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = 16556.173705 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 5 Current scale = 1.0275000000000003 Pressure = 12874.990000 New scale = 1.0300000000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/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 = 6632.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6623.2978514990145 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 38418.184870 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 11599.362687 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = -22533.490400 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 4 Current scale = 1.0450000000000004 Pressure = -656.435099 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/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 = 9716.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9742.5157924203886 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: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 22925.051900 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -2382.454732 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/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 = 14302.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14255.096359879883 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: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 7774.740100 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -18583.162440 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -8005.778662 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = 6041.024350 Step reduced to 0.0025 New scale = 1.0475000000000005 ============================== Iteration 5 Current scale = 1.0475000000000005 Pressure = 3828.160110 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/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 = 13755.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13785.967061032037 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: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 10306.482130 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = -21788.412509 Step reduced to 0.005 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = -11052.235162 New scale = 1.0475000000000008 ============================== Iteration 4 Current scale = 1.0475000000000008 Pressure = -473.495105 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = 43.144965 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = 3197.540490 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: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -2104.876413 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 3016.790080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -3262.511189 Converged! Now running full trajectory... Completed! ============================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 3271.845259853617 STD_LMP = 89.00107472209845 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.01795371 PBE_energy_eV_per_atom = -9.09369330 N_solid_PBE = 5 SEM_lammps_solid_PBE = 1.99333078e-02 eV/atom SEM_PBE_solid = 2.03224797e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.91233218 PBE_energy_eV_per_atom = -8.99363616 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 3.91555826e-02 eV/atom SEM_PBE_liquid = 3.99129085e-02 eV/atom DH_LMP_raw_PBE = 0.10562152 eV/atom DH_LMP_PBE = 0.10562152 eV/atom DH_PBE = 0.10005714 eV/atom STD_DH_LMP_PBE = 4.39374147e-02 eV/atom STD_DH_PBE = 4.47888763e-02 eV/atom COV_DH_PBE_LMP = 1.96603589e-03 (eV/atom)^2 DH_raw_PBE = 0.10005714 eV/atom MT_PBE = 3099.47712426 K STD_PBE = 141.88248654 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3271.845259853617 STD_LMP = 89.00107472209845 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.01795371 R2SCAN_energy_eV_per_atom = -16.68500950 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 1.99333078e-02 eV/atom SEM_R2SCAN_solid = 2.41074448e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.91233218 R2SCAN_energy_eV_per_atom = -16.57244897 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 3.91555826e-02 eV/atom SEM_R2SCAN_liquid = 4.46752470e-02 eV/atom DH_LMP_raw_R2SCAN = 0.10562152 eV/atom DH_LMP_R2SCAN = 0.10562152 eV/atom DH_R2SCAN = 0.11256053 eV/atom STD_DH_LMP_R2SCAN = 4.39374147e-02 eV/atom STD_DH_R2SCAN = 5.07646194e-02 eV/atom COV_DH_R2SCAN_LMP = 2.22735137e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.11256053 eV/atom MT_R2SCAN = 3486.79544270 K STD_R2SCAN = 173.97605785 K === DFT corrections end === Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 2 | 2 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3195.61 K Uncertainty = 3307.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3195.6052413790003 3311.1846825282528 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 2 2 4 3600 0 4 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: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -3027.400670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -12910.261210 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 13873.248790 Step reduced to 0.0025 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = -1520.705240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 3294.636180 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 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 4 | 0 | 4 3200 | 2 | 2 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ================================== Tm = 3209.48 K Uncertainty = 148.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3210.0668887124693 150.13734676577238 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 2 2 4 3600 0 4 4 current fit 1 3210.0668887124693 150.13734676577238 possibilities: current fit 0 3210.0668887124693 150.13734676577238 possibilities: === 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 3400.0000000000000 K next job: 8 MD duplicate(s) at 3200.0000000000000 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 3400, 3400, 4 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1000 ... Using closest available scale or default: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = 5714.730330 New scale = 1.0575000000000008 ============================== Iteration 2 Current scale = 1.0575000000000008 Pressure = -9269.349070 Step reduced to 0.005 New scale = 1.0525000000000009 ============================== Iteration 3 Current scale = 1.0525000000000009 Pressure = -1028.625350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = -12209.540890 Step reduced to 0.005 New scale = 1.047500000000001 ============================== Iteration 2 Current scale = 1.047500000000001 Pressure = 8134.361740 Step reduced to 0.0025 New scale = 1.050000000000001 ============================== Iteration 3 Current scale = 1.050000000000001 Pressure = -3032.437660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.050000000000001 ============================== Iteration 1 Current scale = 1.050000000000001 Pressure = 3710.808431 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.050000000000001 ============================== Iteration 1 Current scale = 1.050000000000001 Pressure = 10008.033380 New scale = 1.060000000000001 ============================== Iteration 2 Current scale = 1.060000000000001 Pressure = -14468.404990 Step reduced to 0.005 New scale = 1.055000000000001 ============================== Iteration 3 Current scale = 1.055000000000001 Pressure = -2808.365530 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 8 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1400 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = -2084.637200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1500 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = -595.679088 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1600 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = 1678.385962 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1700 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = 6318.819920 New scale = 1.0575000000000008 ============================== Iteration 2 Current scale = 1.0575000000000008 Pressure = -18173.627430 Step reduced to 0.005 New scale = 1.0525000000000009 ============================== Iteration 3 Current scale = 1.0525000000000009 Pressure = -6267.024698 New scale = 1.047500000000001 ============================== Iteration 4 Current scale = 1.047500000000001 Pressure = -301.511800 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 9 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 | 5 | 3 | 8 3400 | 2 | 2 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3292.87 K Uncertainty = 511.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3292.8667296545182 519.46735543880686 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 5 3 8 3400 2 2 4 3600 0 4 4 current fit 1 3292.8667296545182 519.46735543880686 possibilities: current fit 1 3292.8667296545182 516.34779690696996 possibilities: 500.00000000000000 2 0 2 1 3292.2569499324800 511.36074484636106 1000.0000000000000 2 0 2 1 3439.3051386728571 471.99773241138621 1000.0000000000000 2 0 2 1 3441.8121993614805 473.29566941581658 1500.0000000000000 2 0 2 1 3413.7125426639082 401.02244088280253 1500.0000000000000 2 0 2 1 3414.7466802131858 404.30230118011548 2000.0000000000000 2 0 2 1 3389.6625958396435 337.21619069816671 2000.0000000000000 2 0 2 1 3389.1118268510936 337.38439372665363 2800.0000000000000 8 0 8 1 3329.4300526148472 136.51426162195969 2800.0000000000000 6 2 8 1 3205.4820499999996 13014.012213525577 3200.0000000000000 10 6 16 1 3279.7959771785568 567.99793426640679 3200.0000000000000 12 4 16 1 3431.9104350498901 261.69095449233686 3400.0000000000000 4 4 8 1 3317.4285726044154 675.28005858026529 3400.0000000000000 2 6 8 1 3243.8134445997389 92.761342955796067 3600.0000000000000 0 8 8 1 3271.7975891594879 89.068676846723079 750.00000000000000 4 0 4 1 3439.5825986420441 472.05676068780400 1250.0000000000000 4 0 4 1 3393.0741729457623 347.73740931240474 1 1750.0000000000000 4 0 4 1 3357.3822359230380 248.15137981151420 2400.0000000000000 4 0 4 1 3333.5029875095065 171.05414544259966 3000.0000000000000 3 1 4 1 3267.7665290384198 1287.0384207428604 3300.0000000000000 2 2 4 1 3407.2054125219488 376.50537116648860 3500.0000000000000 1 3 4 1 3309.8791527850890 153.39556834629394 === 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 3400.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 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 3400, 3400, 4 Adaptive temp step = 100 3400 3400, 3400, 4 Adaptive temp step = 100 3400 3600, 3600, 4 Adaptive temp step = 100 3600 2000, 2000, 2 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000Pressure = -932.062945 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 9 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 | 5 | 3 | 8 3400 | 2 | 2 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3390.22 K Uncertainty = 337.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3390.2438750527131 335.71029408917713 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 2 0 2 2800 4 0 4 3200 5 3 8 3400 2 2 4 3600 0 4 4 current fit 1 3390.2438750527131 335.71029408917713 possibilities: current fit 1 3390.5546661248322 338.41430763216090 possibilities: 500.00000000000000 2 0 2 1 3389.9391731477285 336.32276484872972 1000.0000000000000 2 0 2 1 3388.3337123245014 332.20458648894925 1000.0000000000000 2 0 2 1 3385.8598318708091 325.61535568579984 1500.0000000000000 2 0 2 1 3376.0281840131211 301.75551757120382 1500.0000000000000 2 0 2 1 3380.3056087164628 307.05170051167033 2000.0000000000000 4 0 4 1 3352.7607018340345 234.26318771311668 2000.0000000000000 4 0 4 1 3354.9320136718757 238.28143981974497 2800.0000000000000 8 0 8 1 3328.4105295861996 133.66553998378106 2800.0000000000000 6 2 8 1 3219.9985513399997 12715.180323026703 3200.0000000000000 10 6 16 1 3409.9783635039967 356.12316017249759 3200.0000000000000 12 4 16 1 3418.4270769202308 227.65282984848858 3400.0000000000000 4 4 8 1 3433.7341312960280 388.87709807521622 3400.0000000000000 2 6 8 1 3244.8460698415511 91.369609701273092 3600.0000000000000 0 8 8 1 3271.4868233151346 88.525257387276653 750.00000000000000 4 0 4 1 3389.8533543757439 333.20806602628954 1250.0000000000000 4 0 4 1 3371.0304938902686 284.77954010127718 1750.0000000000000 4 0 4 1 3350.3163760751218 226.63530747786268 2400.0000000000000 4 0 4 1 3330.4300686536999 164.66619665595312 3000.0000000000000 3 1 4 1 3269.0907116425547 613.37552363367456 3300.0000000000000 2 2 4 1 3367.5949844666870 268.34105678629919 3500.0000000000000 1 3 4 1 3306.5974913358127 142.49850548707641 === 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 3400.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 8 MD duplicate(s) at 3600.0000000000000 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 3400, 3400, 4 Adaptive temp step = 100 3400 3400, 3400, 4 Adaptive temp step = 100 3400 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 8 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1400 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -337.266330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1500 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -937.453010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1600 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -1906.786530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1700 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -4837.152442 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.out Collected 29 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 13 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 | 5 | 3 | 8 3400 | 2 | 2 | 4 3600 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3271.83 K Uncertainty = 88.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3271.6966500533958 88.917770523683146 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 2 0 2 2800 4 0 4 3200 5 3 8 3400 2 2 4 3600 0 8 8 current fit 1 3271.6966500533958 88.917770523683146 possibilities: current fit 1 3271.5550146140654 88.691046470772577 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 -9.551704 0.129502 1006.205854 13.508552 97.796490 -0.00000051 down 5.160e-09 P1 (1) 1500/1 -9.466008 0.194442 1510.778795 13.723575 -1308.767391 -0.00000013 down 2.020e-07 P1 (1) 2000/1 -9.323648 0.260410 2023.336940 13.908377 30856.548750 -0.00001113 down 2.440e-07 P1 (1) 2000/2 -9.238062 0.261158 2029.152290 14.354907 1797.959615 -0.00000789 down 1.110e-06 P1 (1) 2800/1 -9.093404 0.364122 2829.168375 14.884649 -11524.458050 -0.00003578 down 2.110e-06 P1 (1) 2800/2 -9.192507 0.370857 2881.491935 14.557079 -14064.999775 -0.00004462 down 5.020e-07 P1 (1) 2800/3 -9.172552 0.368978 2866.891885 14.582113 -3117.066240 -0.00003254 down 2.380e-08 P1 (1) 2800/4 -9.112802 0.368349 2862.004620 14.913335 -22753.220350 -0.00003771 down 2.600e-07 P1 (1) 3200/1 -8.985207 0.423838 3293.144350 15.350787 -27070.927525 -0.00003560 down 3.260e-09 P1 (1) 3200/2 -8.907261 0.418535 3251.946255 15.422838 -17316.857025 -0.00001664 down 1.210e-05 P1 (1) 3200/3 -9.003295 0.408914 3177.193455 15.159043 -14724.620620 -0.00002287 down 3.790e-07 P1 (1) 3200/4 -8.815505 0.416646 3237.265855 15.614257 -10039.710270 -0.00000402 down 1.170e-05 P1 (1) 3200/5 -8.924991 0.414992 3224.415075 15.218038 -10700.709746 -0.00001462 down 1.720e-06 P1 (1) 3200/6 -9.026314 0.411057 3193.843835 15.109128 -20072.928345 -0.00002791 down 4.340e-08 P1 (1) 3200/7 -8.964042 0.418645 3252.800930 15.250799 -12766.173190 -0.00002208 down 1.980e-07 P1 (1) 3200/8 -8.945251 0.416000 3232.246570 15.298327 -10446.985820 -0.00001758 down 4.700e-06 P1 (1) 3400/1 -8.824475 0.437211 3397.053845 15.597859 -13093.824740 -0.00001390 down 2.060e-06 P1 (1) 3400/2 -8.837608 0.444546 3454.048000 15.519529 -7066.527756 -0.00000625 down 6.290e-06 P1 (1) 3400/3 -8.926695 0.438112 3404.053490 15.326955 -9067.780665 -0.00002340 down 5.710e-08 P1 (1) 3400/4 -8.826883 0.447342 3475.773075 15.567307 -3512.890920 -0.00001588 down 3.300e-06 P1 (1) 3600/1 -8.645081 0.464083 3605.845240 16.022854 -3467.091634 0.00000183 up 3.090e-05 P1 (1) 3600/2 -8.679812 0.460799 3580.329130 15.850347 2987.059120 0.00000396 up 1.290e-05 P1 (1) 3600/3 -8.746828 0.463974 3604.995975 15.817766 -7975.883503 -0.00000728 down 1.390e-05 P1 (1) 3600/4 -8.541147 0.459695 3571.752025 15.956061 13030.427915 0.00003122 up 5.930e-05 P1 (1) 3600/5 -8.521947 0.456774 3549.057535 16.095812 5893.060748 0.00002935 up 5.110e-05 P1 (1) 3600/6 -8.657769 0.463456 3600.971060 16.025633 -1182.372427 0.00000323 up 2.240e-05 P1 (1) 3600/7 -8.730887 0.468012 3636.376100 15.785912 -2086.312181 -0.00000348 down 1.130e-05 P1 (1) 3600/8 -8.658515 0.467588 3633.077050 16.058621 -4658.031045 -0.00000138 down 3.750e-06 P1 (1) 500/1 -9.618357 0.065089 505.730822 13.340529 1059.697027 -0.00000013 down 1.920e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/summary.out Collected 29 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 13 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 | 5 | 3 | 8 3400 | 2 | 2 | 4 3600 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3271.85 K Uncertainty = 89.00 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/69d03f15-1df8-4f99-bef4-50c2318d6d72/ZrC/Dir_lammps/cost_table.out Collected 91 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 29 Total log files (incl. subruns) = 91 Total wall time = 3:09:33 Total seconds = 11373 Total GPU hours = 3.16 ====================================