======================================================================================================= 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: 5.3049061799999997 7.5022719300000000 6.1255766800000000 2.6524500299999998 -7.5022719300000000 7.6569739100000005 9.7256569099999997 -2.5007573100000000 -4.5941855700000005 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.043 11.043 11.043 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.9985880419748050E-002 1.4280680546726396E-002 7.7115599619064959E-002 6.4626883464132576E-002 -6.2607292512894472E-002 -1.8176339162983182E-002 4.9469661052744252E-002 6.4310559368567527E-002 -4.4522694947469826E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps ['Ti', 'C'] elements: ['Ti', 'C'] counts: [66, 66] 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 = -4917.049420 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 = 21434.249600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -42978.564800 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -11583.353670 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 21434.238800 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 4241.184410 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 = 37612.384300 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -24626.525400 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 4665.322780 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 33121.023300 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -28277.339600 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = 1605.163430 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/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 = 6607.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6614.0014317483792 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: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 61960.785700 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 13061.908890 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = -38405.019600 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 4 Current scale = 1.0275000000000005 Pressure = -9158.732270 New scale = 1.0225000000000006 ============================== Iteration 5 Current scale = 1.0225000000000006 Pressure = 14290.195020 Step reduced to 0.0025 New scale = 1.0250000000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/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 = 9714.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9742.1731857167997 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: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 95110.319100 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = 55539.426000 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = 12188.432100 New scale = 1.0550000000000006 ============================== Iteration 4 Current scale = 1.0550000000000006 Pressure = -32060.460070 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 5 Current scale = 1.0500000000000007 Pressure = -16581.653920 New scale = 1.0450000000000008 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12747.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12773.937243449609 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = 90793.158800 New scale = 1.0550000000000008 ============================== Iteration 2 Current scale = 1.0550000000000008 Pressure = 58887.704120 New scale = 1.0650000000000008 ============================== Iteration 3 Current scale = 1.0650000000000008 Pressure = 41312.163400 New scale = 1.0750000000000008 ============================== Iteration 4 Current scale = 1.0750000000000008 Pressure = 12977.282984 New scale = 1.0850000000000009 ============================== Iteration 5 Current scale = 1.0850000000000009 Pressure = -20704.819292 Step reduced to 0.005 New scale = 1.080000000000001 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17714.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17751.481142421679 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.080000000000001 ============================== Iteration 1 Current scale = 1.080000000000001 Pressure = -26052.533481 Step reduced to 0.005 New scale = 1.075000000000001 ============================== Iteration 2 Current scale = 1.075000000000001 Pressure = -12254.405580 New scale = 1.0700000000000012 ============================== Iteration 3 Current scale = 1.0700000000000012 Pressure = -27182.159570 New scale = 1.0650000000000013 ============================== Iteration 4 Current scale = 1.0650000000000013 Pressure = 22406.980580 Step reduced to 0.0025 New scale = 1.0675000000000012 ============================== Iteration 5 Current scale = 1.0675000000000012 Pressure = -224.591838 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17777.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17696.516277970582 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = 25342.647700 New scale = 1.0550000000000008 ============================== Iteration 2 Current scale = 1.0550000000000008 Pressure = -19986.936410 Step reduced to 0.005 New scale = 1.050000000000001 ============================== Iteration 3 Current scale = 1.050000000000001 Pressure = 8690.000910 Step reduced to 0.0025 New scale = 1.0525000000000009 ============================== Iteration 4 Current scale = 1.0525000000000009 Pressure = -6060.323912 Step reduced to 0.00125 New scale = 1.051250000000001 ============================== Iteration 5 Current scale = 1.051250000000001 Pressure = 18797.196900 Step reduced to 0.000625 New scale = 1.051875000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.051875000000001 ============================== Iteration 1 Current scale = 1.051875000000001 Pressure = -7460.479250 Step reduced to 0.005 New scale = 1.046875000000001 ============================== Iteration 2 Current scale = 1.046875000000001 Pressure = 17377.213971 Step reduced to 0.0025 New scale = 1.049375000000001 ============================== Iteration 3 Current scale = 1.049375000000001 Pressure = 23669.002600 New scale = 1.051875000000001 ============================== Iteration 4 Current scale = 1.051875000000001 Pressure = -14432.186060 Step reduced to 0.00125 New scale = 1.050625000000001 ============================== Iteration 5 Current scale = 1.050625000000001 Pressure = 25474.496700 Step reduced to 0.000625 New scale = 1.0512500000000011 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0512500000000011 ============================== Iteration 1 Current scale = 1.0512500000000011 Pressure = 13500.893160 New scale = 1.0612500000000011 ============================== Iteration 2 Current scale = 1.0612500000000011 Pressure = -4941.585050 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0675000000000012 ============================== Iteration 1 Current scale = 1.0675000000000012 Pressure = 12144.122780 New scale = 1.0775000000000012 ============================== Iteration 2 Current scale = 1.0775000000000012 Pressure = -21820.643752 Step reduced to 0.005 New scale = 1.0725000000000013 ============================== Iteration 3 Current scale = 1.0725000000000013 Pressure = -13160.100956 New scale = 1.0675000000000014 ============================== Iteration 4 Current scale = 1.0675000000000014 Pressure = -12422.064170 New scale = 1.0625000000000016 ============================== Iteration 5 Current scale = 1.0625000000000016 Pressure = 19198.474200 Step reduced to 0.0025 New scale = 1.0650000000000015 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0650000000000015 ============================== Iteration 1 Current scale = 1.0650000000000015 Pressure = 7188.533450 New scale = 1.0750000000000015 ============================== Iteration 2 Current scale = 1.0750000000000015 Pressure = -4929.906699 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0750000000000015 ============================== Iteration 1 Current scale = 1.0750000000000015 Pressure = -14920.970380 Step reduced to 0.005 New scale = 1.0700000000000016 ============================== Iteration 2 Current scale = 1.0700000000000016 Pressure = 1159.401682 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3234.62 K Uncertainty = 409.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3235.7905218439173 406.63178818280164 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 3 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0612500000000011 ============================== Iteration 1 Current scale = 1.0612500000000011 Pressure = -77055.212900 Step reduced to 0.005 New scale = 1.0562500000000012 ============================== Iteration 2 Current scale = 1.0562500000000012 Pressure = -67203.989400 New scale = 1.0512500000000014 ============================== Iteration 3 Current scale = 1.0512500000000014 Pressure = -40480.446200 New scale = 1.0462500000000015 ============================== Iteration 4 Current scale = 1.0462500000000015 Pressure = -27131.378700 New scale = 1.0412500000000016 ============================== Iteration 5 Current scale = 1.0412500000000016 Pressure = -20833.274360 New scale = 1.0362500000000017 Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3200, 3200, 1 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 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 | 1 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3393.35 K Uncertainty = 271.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3393.2744823332227 270.75227684287830 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 1 3 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0362500000000017 ============================== Iteration 1 Current scale = 1.0362500000000017 Pressure = 8462.279380 New scale = 1.0462500000000017 ============================== Iteration 2 Current scale = 1.0462500000000017 Pressure = -29386.266800 Step reduced to 0.005 New scale = 1.0412500000000018 ============================== Iteration 3 Current scale = 1.0412500000000018 Pressure = -4424.904622 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0412500000000018 ============================== Iteration 1 Current scale = 1.0412500000000018 Pressure = -12592.064120 Step reduced to 0.005 New scale = 1.036250000000002 ============================== Iteration 2 Current scale = 1.036250000000002 Pressure = 9277.016750 Step reduced to 0.0025 New scale = 1.0387500000000018 ============================== Iteration 3 Current scale = 1.0387500000000018 Pressure = 5652.025410 New scale = 1.0412500000000018 ============================== Iteration 4 Current scale = 1.0412500000000018 Pressure = -10531.132331 Step reduced to 0.00125 New scale = 1.0400000000000018 ============================== Iteration 5 Current scale = 1.0400000000000018 Pressure = -4689.349935 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0400000000000018 ============================== Iteration 1 Current scale = 1.0400000000000018 Pressure = 2268.223910 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3518.49 K Uncertainty = 106.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3518.8329055808049 106.21820220292382 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 4000 0 4 4 4400 0 1 1 current fit 1 3518.8329055808049 106.21820220292382 possibilities: current fit 0 3518.8329055808049 106.21820220292382 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 -9.240626 0.129968 1009.296113 10.418326 2313.736130 -0.00000075 down 1.040e-08 1500/1 -9.166427 0.191198 1484.797810 10.560212 4186.033813 0.00000009 up 8.520e-10 2000/1 -9.090162 0.256216 1989.713075 10.726845 1288.984611 0.00000029 up 4.050e-09 2800/1 -8.905116 0.353336 2743.920300 11.151935 197.716498 0.00000121 up 7.430e-08 3200/1 -8.796604 0.412462 3203.081365 11.485805 -6268.222819 -0.00000478 down 4.180e-07 3200/2 -8.798028 0.410158 3185.188825 11.395225 9972.098472 -0.00000336 down 2.170e-08 3200/3 -8.769521 0.407355 3163.414595 11.477221 7768.363255 -0.00000303 down 4.100e-07 3200/4 -8.768679 0.411418 3194.967100 11.562209 -6087.710098 -0.00000743 down 1.110e-07 3600/1 -8.510264 0.462027 3587.990570 12.132975 14876.277192 0.00002226 up 1.100e-07 3600/2 -8.383639 0.457332 3551.527595 12.329532 17116.873910 0.00002898 up 2.270e-05 3600/3 -8.159256 0.453259 3519.893585 12.744885 19497.943415 0.00004655 up 7.740e-05 3600/4 -8.146893 0.458886 3563.594180 12.870811 16712.253075 0.00002807 up 8.240e-05 4000/1 -8.054660 0.514318 3994.067095 13.341489 8395.120680 0.00001091 up 1.340e-04 4000/2 -8.049964 0.514504 3995.509580 13.391949 11824.152848 0.00000982 up 1.120e-04 4000/3 -8.038090 0.513172 3985.169780 13.462738 4836.418924 0.00000979 up 1.860e-04 4000/4 -8.050715 0.516409 4010.302845 13.393588 4973.080630 0.00000896 up 1.250e-04 4400/1 -7.971241 0.573444 4453.225300 13.729246 8706.030682 0.00000667 up 2.090e-04 500/1 -9.306518 0.064070 497.551448 10.292243 1679.330465 0.00000001 up 1.540e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3517.98 K Uncertainty = 106.45 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/cost_table.out Collected 85 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 85 Total wall time = 26:28:59 Total seconds = 95339 Total GPU hours = 26.48 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3517.975695294595 STD_LMP = 106.44968919190578 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.73564508 PBE_energy_eV_per_atom = -8.76129564 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.18616098 PBE_energy_eV_per_atom = -8.24835729 DH_LMP_raw_PBE = 0.54948409 eV/atom DH_LMP_PBE = 0.46781199 eV/atom DH_PBE = 0.43126624 eV/atom Cp_solid_PBE = 2.30482841e-04 eV/atom/K Cp_liquid_PBE = 2.79967803e-04 eV/atom/K Cp_avg_PBE = 2.55225322e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.51293835 eV/atom MT_PBE = 3243.14938992 K