======================================================================================================= 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: 1.0100000000790033E-006 9.0213786799999998 5.8294955000000002 -7.8127441300000005 -4.5106893399999999 5.8294955000000002 7.8127431200000004 -4.5106893399999999 5.8294955000000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.741 10.741 10.741 93.334 93.334 93.334 In UNIT-cell, number of atoms: 3 3 total: 6 Inverse Matrix is: 0.0000000000000000 -6.3998004286234339E-002 6.3998004286234339E-002 7.3898534837545118E-002 -3.6949260253794046E-002 -3.6949274583751066E-002 5.7180476995536460E-002 5.7180476995536460E-002 5.7180476995536460E-002 In SUPER-cell, number of atoms: 54 54 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps ['Ta', 'N'] elements: ['Ta', 'N'] counts: [54, 54] solid atom IDs: 1:108 liquid atom IDs: 109:216 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 = -9481.402120 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 25375.810690 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 7718.940495 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -9481.404540 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -942.413859 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 = 22878.777000 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -47925.967000 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -15295.078310 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 22846.110900 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 3191.205296 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00125 ============================== Iteration 1 Current scale = 1.00125 Pressure = 70294.081600 New scale = 1.01125 ============================== Iteration 2 Current scale = 1.01125 Pressure = -1602.443127 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.01125 ============================== Iteration 1 Current scale = 1.01125 Pressure = 98009.293800 New scale = 1.02125 ============================== Iteration 2 Current scale = 1.02125 Pressure = 35559.263000 New scale = 1.03125 ============================== Iteration 3 Current scale = 1.03125 Pressure = -15153.992827 Step reduced to 0.005 New scale = 1.02625 ============================== Iteration 4 Current scale = 1.02625 Pressure = 924.969815 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/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 = 6607.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6617.8381023269103 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: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 67015.414300 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = 23996.443907 New scale = 1.0462500000000001 ============================== Iteration 3 Current scale = 1.0462500000000001 Pressure = -26733.144966 Step reduced to 0.005 New scale = 1.0412500000000002 ============================== Iteration 4 Current scale = 1.0412500000000002 Pressure = 658.492720 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/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 = 10819.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10805.182512719095 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: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 21526.718300 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = -4105.790630 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10843.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10879.034644950563 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = -822.249118 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 6142.578703 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = -49697.821900 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = -14759.248571 New scale = 1.0262500000000003 ============================== Iteration 4 Current scale = 1.0262500000000003 Pressure = 1803.956620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 16192.546200 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = -29879.154467 Step reduced to 0.005 New scale = 1.0312500000000004 ============================== Iteration 3 Current scale = 1.0312500000000004 Pressure = 3464.602110 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 2454.7297928448656 STD_LMP = 107.88371102841377 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.55968880 PBE_energy_eV_per_atom = -10.56540580 N_solid_PBE = 5 SEM_lammps_solid_PBE = 1.89805194e-02 eV/atom SEM_PBE_solid = 1.86528576e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.59132901 PBE_energy_eV_per_atom = -10.59881081 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 9.00877195e-03 eV/atom SEM_PBE_liquid = 6.37869890e-03 eV/atom DH_LMP_raw_PBE = -0.03164022 eV/atom DH_LMP_PBE = -0.03164022 eV/atom DH_PBE = -0.03340501 eV/atom STD_DH_LMP_PBE = 2.10099522e-02 eV/atom STD_DH_PBE = 1.97133685e-02 eV/atom COV_DH_PBE_LMP = 4.09327906e-04 (eV/atom)^2 DH_raw_PBE = -0.03340501 eV/atom MT_PBE = 2591.64733717 K STD_PBE = 333.58392666 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2454.7297928448656 STD_LMP = 107.88371102841377 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.55968880 R2SCAN_energy_eV_per_atom = -29.47214610 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 1.89805194e-02 eV/atom SEM_R2SCAN_solid = 2.03670764e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.59132901 R2SCAN_energy_eV_per_atom = -29.50571636 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 9.00877195e-03 eV/atom SEM_R2SCAN_liquid = 6.14151084e-03 eV/atom DH_LMP_raw_R2SCAN = -0.03164022 eV/atom DH_LMP_R2SCAN = -0.03164022 eV/atom DH_R2SCAN = -0.03357026 eV/atom STD_DH_LMP_R2SCAN = 2.10099522e-02 eV/atom STD_DH_R2SCAN = 2.12728925e-02 eV/atom COV_DH_R2SCAN_LMP = 4.39394457e-04 (eV/atom)^2 DH_raw_R2SCAN = -0.03357026 eV/atom MT_R2SCAN = 2604.46756000 K STD_R2SCAN = 340.22675893 K === DFT corrections end === Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0362500000000001 ============================== Iteration 1 Current scale = 1.0362500000000001 Pressure = 3943.912152 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0362500000000001 ============================== Iteration 1 Current scale = 1.0362500000000001 Pressure = -12667.225040 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = 9556.618280 Step reduced to 0.0025 New scale = 1.0337500000000002 ============================== Iteration 3 Current scale = 1.0337500000000002 Pressure = -1678.626430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0337500000000002 ============================== Iteration 1 Current scale = 1.0337500000000002 Pressure = 21756.750900 New scale = 1.0437500000000002 ============================== Iteration 2 Current scale = 1.0437500000000002 Pressure = -28642.494120 Step reduced to 0.005 New scale = 1.0387500000000003 ============================== Iteration 3 Current scale = 1.0387500000000003 Pressure = -11504.276890 New scale = 1.0337500000000004 ============================== Iteration 4 Current scale = 1.0337500000000004 Pressure = 1487.546290 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 2 | 2 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2405.01 K Uncertainty = 9733.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2405.0110374152005 9748.2312183787690 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0412500000000002===================== Iteration 1 Current scale = 1.0412500000000002 Pressure = 2390.607000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = -3619.230480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = -1282.450150 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/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 | 4 | 0 | 4 2400 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2410.96 K Uncertainty = 150.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2411.7646613251977 151.36389640851482 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 0 4 4 current fit 1 2411.7646613251977 151.36389640851482 possibilities: current fit 0 2411.7646613251977 151.36389640851482 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 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 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = 18174.506390 New scale = 1.0437500000000004 ============================== Iteration 2 Current scale = 1.0437500000000004 Pressure = -18043.017450 Step reduced to 0.005 New scale = 1.0387500000000005 ============================== Iteration 3 Current scale = 1.0387500000000005 Pressure = -8802.888500 New scale = 1.0337500000000006 ============================== Iteration 4 Current scale = 1.0337500000000006 Pressure = 16981.171910 Step reduced to 0.0025 New scale = 1.0362500000000006 ============================== Iteration 5 Current scale = 1.0362500000000006 Pressure = 826.826915 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0362500000000006 ============================== Iteration 1 Current scale = 1.0362500000000006 Pressure = 13670.852413 New scale = 1.0462500000000006 ============================== Iteration 2 Current scale = 1.0462500000000006 Pressure = -41851.951900 Step reduced to 0.005 New scale = 1.0412500000000007 ============================== Iteration 3 Current scale = 1.0412500000000007 Pressure = -24301.435565 New scale = 1.0362500000000008 ============================== Iteration 4 Current scale = 1.0362500000000008 Pressure = -2186.397860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0362500000000008 ============================== Iteration 1 Current scale = 1.0362500000000008 Pressure = 963.093050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0362500000000008 ============================== Iteration 1 Current scale = 1.0362500000000008 Pressure = -326.935541 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = -3244.284850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = 1579.642480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = 5535.072660 New scale = 1.0437500000000004 ============================== Iteration 2 Current scale = 1.0437500000000004 Pressure = -32657.498280 Step reduced to 0.005 New scale = 1.0387500000000005 ============================== Iteration 3 Current scale = 1.0387500000000005 Pressure = -18618.903870 New scale = 1.0337500000000006 ============================== Iteration 4 Current scale = 1.0337500000000006 Pressure = 15545.058520 Step reduced to 0.0025 New scale = 1.0362500000000006 ============================== Iteration 5 Current scale = 1.0362500000000006 Pressure = -9028.419570 Step reduced to 0.00125 New scale = 1.0350000000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 6105.597317 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -54314.235100 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = -18221.027151 New scale = 1.0350000000000008 ============================== Iteration 4 Current scale = 1.0350000000000008 Pressure = 937.917580 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 5 | 3 | 8 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2454.88 K Uncertainty = 107.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperarature and std error: 2454.4000634100130 108.90482804163342 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 5 3 8 2600 1 3 4 2800 0 4 4 current fit 1 2454.4000634100130 108.90482804163342 possibilities: current fit 1 2455.1027339001821 108.70573621546959 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 -11.058215 0.129046 1002.985228 11.850210 -1920.625504 -0.00000013 down 5.110e-09 P1 (1) 1500/1 -10.867679 0.191082 1485.151195 12.114359 3113.490647 -0.00000085 down 7.840e-08 P1 (1) 2000/1 -10.721653 0.260515 2024.804715 12.491978 2411.247184 -0.00001068 down 6.320e-07 P1 (1) 2000/2 -10.730996 0.257754 2003.343265 12.419291 11841.623425 -0.00000882 down 1.450e-06 P1 (1) 2000/3 -10.848639 0.252913 1965.723265 12.058714 31361.104290 -0.00000782 down 2.340e-07 P1 (1) 2000/4 -10.759588 0.255757 1987.821370 12.256644 24118.486085 -0.00001680 down 1.020e-07 P1 (1) 2400/1 -10.570451 0.308065 2394.383300 12.798817 5540.962455 -0.00000338 down 3.230e-06 P1 (1) 2400/2 -10.587516 0.308183 2395.293625 12.850181 13017.133000 -0.00000777 down 2.020e-06 P1 (1) 2400/3 -10.561063 0.310390 2412.453485 12.914153 9187.874009 -0.00000420 down 9.550e-09 P1 (1) 2400/4 -10.593427 0.309561 2406.005070 12.946953 -9672.821286 -0.00000880 down 3.530e-06 P1 (1) 2400/5 -10.505869 0.309441 2405.077145 13.252396 -9061.672578 0.00000016 up 2.210e-06 P1 (1) 2400/6 -10.596500 0.313340 2435.378775 12.820306 -5469.650225 -0.00000579 down 1.960e-06 P1 (1) 2400/7 -10.564383 0.303418 2358.260535 12.913317 -5129.678439 -0.00000481 down 3.470e-06 P1 (1) 2400/8 -10.567981 0.309452 2405.159415 12.888994 7229.110825 -0.00000218 down 1.750e-06 P1 (1) 2600/1 -10.447012 0.328244 2551.213900 13.246700 -1554.948995 0.00000730 up 6.680e-06 P1 (1) 2600/2 -10.511708 0.337531 2623.401870 13.067603 3806.684705 0.00000251 up 2.020e-06 P1 (1) 2600/3 -10.424153 0.333026 2588.385355 13.361966 11012.890201 0.00001276 up 1.000e-05 P1 (1) 2600/4 -10.488344 0.334299 2598.281775 13.179488 15565.948210 0.00000266 up 5.470e-06 P1 (1) 2800/1 -10.304770 0.352352 2738.589675 13.860421 13395.717999 0.00001812 up 3.070e-05 P1 (1) 2800/2 -10.331004 0.361112 2806.678980 13.819428 17101.459110 0.00000707 up 1.350e-05 P1 (1) 2800/3 -10.337203 0.356402 2770.067120 13.662911 26452.517580 0.00001534 up 1.230e-05 P1 (1) 2800/4 -10.311922 0.356356 2769.716085 13.885117 18711.269856 0.00001493 up 1.810e-05 P1 (1) 500/1 -11.126557 0.065066 505.711424 11.715330 -205.577695 -0.00000021 down 4.630e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 5 | 3 | 8 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2454.73 K Uncertainty = 107.88 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/cost_table.out Collected 86 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 86 Total wall time = 2:54:05 Total seconds = 10445 Total GPU hours = 2.90 ====================================