======================================================================================================= 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: 0.0000000000000000 9.8846522599999993 -9.8846522599999993 0.0000000000000000 9.8846522599999993 9.8846522599999993 15.148546549999999 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.979 13.979 15.149 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 2 total: 6 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 6.6012933762282303E-002 5.0583468881686286E-002 5.0583468881686286E-002 -0.0000000000000000 -5.0583468881686286E-002 5.0583468881686286E-002 0.0000000000000000 In SUPER-cell, number of atoms: 160 80 total: 240 POSCAR_STRCT atoms = 240 Accepted radius = 14 with 240 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps ['Ti', 'N'] elements: ['Ti', 'N'] counts: [160, 80] solid atom IDs: 1:240 liquid atom IDs: 241:480 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 = 1016.449161 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 = 23156.830900 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -23335.114300 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -1952.342601 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 55198.420900 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 14196.889958 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -23569.777990 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = -7674.930090 New scale = 1.0150000000000003 ============================== Iteration 5 Current scale = 1.0150000000000003 Pressure = 12719.600550 Step reduced to 0.0025 New scale = 1.0175000000000003 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 25482.854791 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -2448.651110 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/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 = 6611.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6618.2699775384335 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 30616.612900 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = 3374.411540 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10824.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10821.552992782948 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 8417.135090 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -14720.710910 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = -3341.977680 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10466.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10439.468522729741 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -6326.720266 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = 10959.236180 Step reduced to 0.0025 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = 3862.485696 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 4435.228610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 2747.1504966776556 STD_LMP = 74.62448529610548 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.77360528 PBE_energy_eV_per_atom = -8.81733870 N_solid_PBE = 3 SEM_lammps_solid_PBE = 5.88048954e-03 eV/atom SEM_PBE_solid = 5.45644043e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.70762942 PBE_energy_eV_per_atom = -8.75422445 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 2.09583691e-02 eV/atom SEM_PBE_liquid = 1.98324407e-02 eV/atom DH_LMP_raw_PBE = 0.06597586 eV/atom DH_LMP_PBE = 0.06597586 eV/atom DH_PBE = 0.06311425 eV/atom STD_DH_LMP_PBE = 2.17677144e-02 eV/atom STD_DH_PBE = 2.05693569e-02 eV/atom COV_DH_PBE_LMP = 4.47549801e-04 (eV/atom)^2 DH_raw_PBE = 0.06311425 eV/atom MT_PBE = 2627.99661332 K STD_PBE = 76.58553001 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2747.1504966776556 STD_LMP = 74.62448529610548 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.77360528 R2SCAN_energy_eV_per_atom = -12.59257331 N_solid_R2SCAN = 3 SEM_lammps_solid_R2SCAN = 5.88048954e-03 eV/atom SEM_R2SCAN_solid = 5.79070379e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.70762942 R2SCAN_energy_eV_per_atom = -12.52444471 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 2.09583691e-02 eV/atom SEM_R2SCAN_liquid = 2.09107444e-02 eV/atom DH_LMP_raw_R2SCAN = 0.06597586 eV/atom DH_LMP_R2SCAN = 0.06597586 eV/atom DH_R2SCAN = 0.06812860 eV/atom STD_DH_LMP_R2SCAN = 2.17677144e-02 eV/atom STD_DH_R2SCAN = 2.16977299e-02 eV/atom COV_DH_R2SCAN_LMP = 4.72226435e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.06812860 eV/atom MT_R2SCAN = 2836.78769830 K STD_R2SCAN = 85.39808428 K === DFT corrections end === Pressure = 10055.792230 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -20507.515070 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -11028.512000 New scale = 1.0300000000000007 ============================== Iteration 4 Current scale = 1.0300000000000007 Pressure = 7930.858750 Step reduced to 0.0025 New scale = 1.0325000000000006 ============================== Iteration 5 Current scale = 1.0325000000000006 Pressure = -1480.436939 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 3737.276930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 5131.777685 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = -20678.599790 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = -13874.631490 New scale = 1.0375000000000005 ============================== Iteration 4 Current scale = 1.0375000000000005 Pressure = -771.555487 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 1488.558850 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 10 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 2400 | 4 | 0 | 4 2800 | 2 | 2 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2813.85 K Uncertainty = 8804.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2813.8450560544002 8800.9273390057333 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 2 2 4 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 12743.531580 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = -12115.255150 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = 5896.410542 Step reduced to 0.0025 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = -3649.476361 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/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 2400 | 4 | 0 | 4 2800 | 2 | 2 | 4 3200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2786.58 K Uncertainty = 11026.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2786.5808786635998 11024.297730748240 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 2 2 4 3200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 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 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -1724.514443 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -2301.239598 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -7231.962600 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 2 Current scale = 1.0400000000000007 Pressure = 4116.735925 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/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 2400 | 4 | 0 | 4 2800 | 2 | 2 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ============================ Melting Point Fit (MPFit) ==================================== Tm = 2808.73 K Uncertainty = 140.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2809.2895494330014 139.49211794511774 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 2 2 4 3200 0 4 4 current fit 1 2809.2895494330014 139.49211794511774 possibilities: current fit 0 2809.2895494330014 139.49211794511774 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 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 3000.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3000, 3000, 4 Adaptive temp step = 100 3000 Start running job (temp, id) 3000 1000 ... Using closest available scale or default: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = -1656.517150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1100 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = -1379.804930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1200 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = -867.721290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1300 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 21.083750 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 8 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1400 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -642.794405 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1500 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 4022.982328 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1600 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -1743.807240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1700 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 111.345780 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 3 | 5 | 8 3000 | 0 | 4 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2747.07 K Uncertainty = 75.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2747.1941780454845 74.502749633800249 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 5 8 3000 0 4 4 3200 0 4 4 current fit 1 2747.1941780454845 74.502749633800249 possibilities: current fit 0 2747.1941780454845 74.502749633800249 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 -9.190094 0.129601 1004.729872 12.798535 -1965.465545 -0.00000019 down 8.120e-09 P1 (1) 1500/1 -9.043397 0.193540 1500.419125 12.961296 10509.248025 -0.00000391 down 5.770e-08 P1 (1) 2000/1 -8.983782 0.258992 2007.831160 13.086966 16700.614165 -0.00001536 down 2.990e-07 P1 (1) 2400/1 -8.906431 0.312685 2424.087225 13.388136 2746.462730 -0.00001874 down 7.440e-07 P1 (1) 2400/2 -8.898150 0.314913 2441.362380 13.516210 -6300.997705 -0.00002488 down 1.190e-06 P1 (1) 2400/3 -8.927361 0.308679 2393.029615 13.287559 10385.156890 -0.00001454 down 4.020e-08 P1 (1) 2400/4 -8.900946 0.316192 2451.276495 13.520464 -9488.293255 -0.00002705 down 3.950e-07 P1 (1) 2800/1 -8.675631 0.364904 2828.911505 13.977893 1327.980896 -0.00000249 down 1.480e-05 P1 (1) 2800/2 -8.781028 0.366437 2840.802120 13.774270 -3814.605326 -0.00001714 down 4.070e-08 P1 (1) 2800/3 -8.736090 0.369958 2868.097745 13.916205 -5505.748855 -0.00001372 down 4.050e-06 P1 (1) 2800/4 -8.752503 0.364575 2826.361445 13.882214 -8959.250291 -0.00001599 down 3.460e-07 P1 (1) 2800/5 -8.653296 0.358123 2776.344685 14.060449 -5075.096978 -0.00000272 down 8.540e-06 P1 (1) 2800/6 -8.748681 0.369761 2866.569330 13.978168 -15449.729053 -0.00002015 down 1.610e-06 P1 (1) 2800/7 -8.711082 0.366063 2837.901605 13.954323 -6273.748385 -0.00001033 down 3.550e-06 P1 (1) 2800/8 -8.668078 0.360945 2798.217875 14.053883 -4899.411887 -0.00000340 down 1.020e-05 P1 (1) 3000/1 -8.562719 0.382360 2964.240455 14.301652 185.380539 0.00000533 up 2.000e-05 P1 (1) 3000/2 -8.568648 0.380926 2953.123255 14.269134 1378.825754 0.00000592 up 2.030e-05 P1 (1) 3000/3 -8.507568 0.384749 2982.764825 14.363571 5144.805387 0.00001231 up 3.080e-05 P1 (1) 3000/4 -8.504240 0.382700 2966.874245 14.405302 5604.375271 0.00001009 up 3.220e-05 P1 (1) 3200/1 -8.395228 0.416206 3226.628375 14.713534 9738.509818 0.00001431 up 6.020e-05 P1 (1) 3200/2 -8.383503 0.410486 3182.289340 14.751815 9329.253273 0.00001883 up 7.960e-05 P1 (1) 3200/3 -8.386415 0.414018 3209.669670 14.745588 11547.731910 0.00002008 up 6.850e-05 P1 (1) 3200/4 -8.383542 0.412731 3199.691060 14.731515 10804.027710 0.00002585 up 5.960e-05 P1 (1) 500/1 -9.277868 0.065143 505.022833 12.598595 270.721337 -0.00000002 down 1.350e-09 P4_2/mnm (136) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 3 | 5 | 8 3000 | 0 | 4 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2747.15 K Uncertainty = 74.62 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8e784878-e014-45c2-a657-54220b4f1550/Ti4N2/Dir_lammps/cost_table.out Collected 71 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 71 Total wall time = 4:04:04 Total seconds = 14644 Total GPU hours = 4.07 ====================================