======================================================================================================= 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: 5.6215036200000004 5.6215036200000004 -8.1328438399999996 5.6215036200000004 5.6215036200000004 8.1328438399999996 8.4322554300000014 -8.4322554300000014 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.373 11.373 11.925 90.000 90.000 91.303 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 4.4472087345200355E-002 4.4472087345200355E-002 5.9296116460267140E-002 4.4472087345200355E-002 4.4472087345200355E-002 -5.9296116460267140E-002 -6.1479109870625527E-002 6.1479109870625527E-002 0.0000000000000000 In SUPER-cell, number of atoms: 48 48 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps ['Ti', 'Al'] elements: ['Ti', 'Al'] counts: [48, 48] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 = 3312.500892 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 = 20791.139100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -7304.856970 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 6282.966880 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -642.514498 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 49934.611400 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = 23424.496700 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = -1936.654499 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 16808.827370 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -5366.877722 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = 3879.785185 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7272.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7242.4827354340414 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 899.413015 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/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 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6969.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6971.7726613454670 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 6129.179210 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = -13791.349950 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -6844.998590 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = 3057.326688 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/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 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1919.14 K Uncertainty = 6701.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1919.1443015000000 6715.1722399329701 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 4730.865000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 1646.460387 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 8297.426540 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -14180.084730 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -3640.821030 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 4727.832930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 8610.132700 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = -10855.285720 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -2792.891657 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -1954.250070 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/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 1750 | 1 | 0 | 1 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2191.71 K Uncertainty = 6223.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2191.7081834999999 6223.0629991101005 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 3 1 4 2000 3 1 4 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -1508.439691 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -993.971324 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 1576.770486 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 1198.326084 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.80 K Uncertainty = 6402.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.7990753600002 6400.2742145548127 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 3 1 4 2200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 5422.677130 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = -14560.624800 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = -2793.780504 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -4947.237981 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -2410.900408 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2013.29 K Uncertainty = 734.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2013.2919915509756 739.29264574183765 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 3 1 4 2200 0 4 4 current fit 1 2013.2919915509756 739.29264574183765 possibilities: current fit 1 2013.2919915509756 728.20228448645889 possibilities: 500.00000000000000 2 0 2 1 2012.3468199704500 692.42744362174096 1000.0000000000000 2 0 2 1 2190.7936151343138 476.28721634940638 1000.0000000000000 2 0 2 1 2188.4421758987696 471.38553746678423 1500.0000000000000 2 0 2 1 2128.6546612913558 320.97930098605457 1500.0000000000000 2 0 2 1 2130.6357750109732 325.24840987178374 1750.0000000000000 8 0 8 1 2057.9954711872597 120.26125432058390 1750.0000000000000 7 1 8 1 1998.1010586126224 5309.5886429255297 1875.0000000000000 6 2 8 1 2000.1988354071977 4173.2693617219311 1875.0000000000000 7 1 8 1 2074.8667168388051 134.60141003821715 2000.0000000000000 6 2 8 1 2036.9162993861578 4252.7183071125664 2000.0000000000000 3 5 8 1 1963.9437033934007 60.496095129616400 2200.0000000000000 0 8 8 1 2004.3581923401694 54.846435183015799 750.00000000000000 4 0 4 1 2166.7060786116976 419.07728522901948 1250.0000000000000 4 0 4 1 2085.7088712316104 204.27960391617231 1625.0000000000000 4 0 4 1 2059.2890389931576 132.70547925021191 1812.5000000000000 3 1 4 1 2000.9581217945267 4911.8283461741676 1937.5000000000000 3 1 4 1 2013.9321909445000 698.29878409825847 2100.0000000000000 1 3 4 1 2028.3646772359912 81.391084932274921 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 2 MD duplicate(s) at 1500.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -2815.902656 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 2 | 0 | 2 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2132.10 K Uncertainty = 327.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2128.6084537843299 319.96656216351863 500 1 0 1 1000 1 0 1 1500 2 0 2 1750 4 0 4 1875 3 1 4 2000 3 1 4 2200 0 4 4 current fit 1 2128.6084537843299 319.96656216351863 possibilities: current fit 1 2127.8523572377894 319.81554332049552 possibilities: 500.00000000000000 2 0 2 1 2129.7874611860411 322.40202365473453 1000.0000000000000 2 0 2 1 2112.7090416264905 278.72399368945685 1000.0000000000000 2 0 2 1 2112.7567875172590 277.29611300057786 1500.0000000000000 4 0 4 1 2076.3968816060010 178.02451164207338 1500.0000000000000 4 0 4 1 2076.0295668786230 178.60280884313696 1750.0000000000000 8 0 8 1 2054.6442180313788 112.49172997518232 1750.0000000000000 7 1 8 1 1997.1328416563081 5054.5796972908074 1875.0000000000000 6 2 8 1 1999.9264980802000 574.63686302457825 1875.0000000000000 7 1 8 1 2070.7835398944308 122.97165244886871 2000.0000000000000 6 2 8 1 2036.1269115991201 665.62279435460516 2000.0000000000000 3 5 8 1 1964.1472423756738 57.777483806488064 2200.0000000000000 0 8 8 1 2004.0451307222957 54.573403417110264 750.00000000000000 4 0 4 1 2111.6279818993721 274.98859437073946 1250.0000000000000 4 0 4 1 2074.0395095269214 172.84351881614242 1625.0000000000000 4 0 4 1 2056.3591265883711 123.16820222107212 1812.5000000000000 3 1 4 1 1991.5537152939778 4410.8596796555394 1937.5000000000000 3 1 4 1 2141.2426395775174 325.71960650314992 2100.0000000000000 1 3 4 1 2027.3463723729967 76.837889999364094 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 2711.780800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 941.765369 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2074.46 K Uncertainty = 174.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2074.8957945237976 176.06385872990907 500 1 0 1 1000 1 0 1 1500 4 0 4 1750 4 0 4 1875 3 1 4 2000 3 1 4 2200 0 4 4 current fit 1 2074.8957945237976 176.06385872990907 possibilities: current fit 1 2075.9333079155936 177.93798682606428 possibilities: 500.00000000000000 2 0 2 1 2076.0148979784385 177.32016939754902 1000.0000000000000 2 0 2 1 2073.5453602029793 171.50987291613714 1000.0000000000000 2 0 2 1 2073.9970507050953 172.74318696495573 1500.0000000000000 8 0 8 1 2054.8196481459249 120.97823325106798 1500.0000000000000 8 0 8 1 2054.0257624170781 120.60633573782262 1750.0000000000000 8 0 8 1 2050.8006648278933 102.53118422487273 1750.0000000000000 7 1 8 1 1994.9639327616010 4272.8676669275465 1875.0000000000000 6 2 8 1 2096.3940121773398 236.10496020854384 1875.0000000000000 7 1 8 1 2064.8776113269646 108.85446480153139 2000.0000000000000 6 2 8 1 2132.1928475583150 250.46526772736567 2000.0000000000000 3 5 8 1 1964.3435420575788 54.679816514850835 2200.0000000000000 0 8 8 1 2004.3943093074522 53.957965233586485 750.00000000000000 4 0 4 1 2073.9980747532218 172.75407645630094 1250.0000000000000 4 0 4 1 2062.5096012762119 141.10945581377717 1625.0000000000000 4 0 4 1 2051.7731771849353 111.35529246603427 1812.5000000000000 3 1 4 1 1996.1220847657623 549.25383889919999 1937.5000000000000 3 1 4 1 2083.9566867481913 180.34887359658342 2100.0000000000000 1 3 4 1 2025.6271475155445 70.679011472824030 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 8 MD duplicate(s) at 2200.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 8 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1400 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -5013.834500 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 7830.249160 Step reduced to 0.0025 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = 330.071275 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1500 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 2130.016883 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1600 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -3481.857526 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1700 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 1484.822820 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2004.52 K Uncertainty = 53.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2004.1342551147434 53.792136368452603 500 1 0 1 1000 1 0 1 1500 4 0 4 1750 4 0 4 1875 3 1 4 2000 3 1 4 2200 0 8 8 current fit 1 2004.1342551147434 53.792136368452603 possibilities: current fit 1 2004.4441003163993 53.818543230076529 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 -6.086234 0.128289 997.684953 16.757346 290.242020 -0.00000008 down 8.570e-09 P1 (1) 1500/1 -5.941233 0.188555 1466.361005 17.103236 10843.891445 -0.00000131 down 3.010e-08 P1 (1) 1500/2 -5.940209 0.191937 1492.666990 17.135396 8934.689700 -0.00000176 down 2.980e-08 P1 (1) 1500/3 -5.923476 0.193390 1503.966380 17.178731 8887.387445 -0.00000217 down 3.330e-08 P1 (1) 1500/4 -5.938513 0.194882 1515.565885 17.132985 10363.723040 -0.00000337 down 3.120e-08 P1 (1) 1750/1 -5.911127 0.226243 1759.457625 17.273547 11107.151350 -0.00000560 down 1.850e-08 P1 (1) 1750/2 -5.901081 0.226245 1759.472120 17.348338 7892.893505 -0.00000835 down 3.270e-08 P1 (1) 1750/3 -5.889685 0.221283 1720.883005 17.332731 10775.817910 -0.00000468 down 4.820e-08 P1 (1) 1750/4 -5.902056 0.223329 1736.792175 17.264594 12562.034655 -0.00000378 down 1.380e-08 P1 (1) 1875/1 -5.866546 0.241591 1878.814745 17.515737 7086.302857 -0.00000332 down 2.100e-08 P1 (1) 1875/2 -5.815642 0.241661 1879.358740 17.822760 809.442104 -0.00000617 down 4.430e-06 P1 (1) 1875/3 -5.840647 0.246450 1916.598595 17.982046 -11338.545435 -0.00001330 down 4.470e-09 P1 (1) 1875/4 -5.852856 0.240561 1870.803595 17.526976 8640.974040 -0.00000877 down 8.280e-08 P1 (1) 2000/1 -5.710890 0.252882 1966.624105 18.387045 -584.151974 0.00000751 up 1.070e-05 P1 (1) 2000/2 -5.859268 0.259783 2020.293820 17.611327 5036.207543 -0.00000549 down 1.800e-07 P1 (1) 2000/3 -5.831349 0.255904 1990.127990 17.814186 -520.228509 -0.00001381 down 5.840e-08 P1 (1) 2000/4 -5.824857 0.256032 1991.118125 17.849434 -576.700793 -0.00001070 down 2.340e-07 P1 (1) 2200/1 -5.603796 0.280286 2179.740580 18.863981 3365.435451 0.00001818 up 6.360e-05 P1 (1) 2200/2 -5.608052 0.279867 2176.479875 18.720344 6978.494677 0.00001626 up 3.810e-05 P1 (1) 2200/3 -5.589868 0.279866 2176.475905 19.064716 -2979.428701 0.00000626 up 6.240e-05 P1 (1) 2200/4 -5.608752 0.279761 2175.660660 18.842756 1341.272498 0.00001067 up 4.340e-05 P1 (1) 2200/5 -5.618831 0.280896 2184.482920 18.799478 4176.407636 0.00001307 up 4.090e-05 P1 (1) 2200/6 -5.592237 0.285515 2220.405630 19.027283 -438.501417 0.00000800 up 5.850e-05 P1 (1) 2200/7 -5.595451 0.281091 2185.999365 18.995639 -238.593368 0.00001006 up 4.820e-05 P1 (1) 2200/8 -5.602634 0.282674 2198.311645 18.928489 1313.499471 0.00001230 up 4.700e-05 P1 (1) 500/1 -6.156441 0.064373 500.621911 16.434962 -464.065963 -0.00000014 down 1.040e-08 P4/mmm (123) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2004.21 K Uncertainty = 53.83 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/c80a4a07-1733-410d-a4da-a287e862c3e3/TiAl/Dir_lammps/cost_table.out Collected 70 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 26 Total log files (incl. subruns) = 70 Total wall time = 20:48:07 Total seconds = 74887 Total GPU hours = 20.80 ==================================== === PBE correction === N rows with PBE energy = 20 MT_LMP = 2004.2117621125171 STD_LMP = 53.83279056759983 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.87533099 PBE_energy_eV_per_atom = -5.87196836 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.62758208 PBE_energy_eV_per_atom = -5.64242015 DH_LMP_raw_PBE = 0.24774891 eV/atom DH_LMP_PBE = 0.15637069 eV/atom DH_PBE = 0.13817000 eV/atom Cp_solid_PBE = 2.13750208e-04 eV/atom/K Cp_liquid_PBE = 6.87324764e-04 eV/atom/K Cp_avg_PBE = 3.20625313e-04 eV/atom/K DeltaT_PBE = 285.00 K DH_raw_PBE = 0.22954821 eV/atom MT_PBE = 1770.93244252 K