======================================================================================================= 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: -7.3447990000000001 -7.9330369999999997 1.5117130000000003 5.4240290000000000 -7.9330309999999997 -5.1779539999999997 6.9695330000000002 -3.9656660000000001 8.1260240000000010 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.916 10.916 11.416 77.400 93.425 82.639 In UNIT-cell, number of atoms: 4 6 total: 10 Inverse Matrix is: -6.4819658021797136E-002 4.4588642746897521E-002 4.0470796142489114E-002 -6.1132992691870447E-002 -5.3549859686206215E-002 -2.2749523060776666E-002 2.5760410630737821E-002 -6.4376240448228012E-002 7.7248164739645298E-002 In SUPER-cell, number of atoms: 60 90 total: 150 POSCAR_STRCT atoms = 150 Accepted radius = 11 with 150 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps ['Al', 'O'] elements: ['Al', 'O'] counts: [60, 90] solid atom IDs: 1:150 liquid atom IDs: 151:300 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 = 1802.559576 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 = 31184.634100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -25398.281900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 1765.308906 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 = 43186.471300 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -7914.679390 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 20157.391050 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = -1369.744112 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 117759.104300 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 32718.402800 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = 47553.013200 New scale = 1.0425000000000002 ============================== Iteration 4 Current scale = 1.0425000000000002 Pressure = 22044.728200 New scale = 1.0525000000000002 ============================== Iteration 5 Current scale = 1.0525000000000002 Pressure = 86.286760 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/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 = 6611.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6630.2216081405259 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: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 59384.069700 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = 52235.059800 New scale = 1.0725000000000002 ============================== Iteration 3 Current scale = 1.0725000000000002 Pressure = 28659.275900 New scale = 1.0825000000000002 ============================== Iteration 4 Current scale = 1.0825000000000002 Pressure = 9730.456800 New scale = 1.0925000000000002 ============================== Iteration 5 Current scale = 1.0925000000000002 Pressure = 11483.195900 New scale = 1.1025000000000003 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/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 = 10823.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10808.003510593000 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: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 44565.537900 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = 16810.663180 New scale = 1.0725000000000002 ============================== Iteration 3 Current scale = 1.0725000000000002 Pressure = 5967.616090 New scale = 1.0825000000000002 ============================== Iteration 4 Current scale = 1.0825000000000002 Pressure = -14478.305580 Step reduced to 0.005 New scale = 1.0775000000000003 ============================== Iteration 5 Current scale = 1.0775000000000003 Pressure = -5468.847130 New scale = 1.0725000000000005 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/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 = 10882.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10881.751593038192 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: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 20884.453700 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = -11754.422000 Step reduced to 0.005 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = -12523.102080 New scale = 1.0525000000000004 ============================== Iteration 4 Current scale = 1.0525000000000004 Pressure = -19381.753330 New scale = 1.0475000000000005 ============================== Iteration 5 Current scale = 1.0475000000000005 Pressure = 6489.741960 Step reduced to 0.0025 New scale = 1.0500000000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 10790.511810 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = -18645.484230 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 3 Current scale = 1.0550000000000006 Pressure = 12625.829890 Step reduced to 0.0025 New scale = 1.0575000000000006 ============================== Iteration 4 Current scale = 1.0575000000000006 Pressure = -6533.841990 Step reduced to 0.00125 New scale = 1.0562500000000006 ============================== Iteration 5 Current scale = 1.0562500000000006 Pressure = -7652.782860 New scale = 1.0550000000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -6389.180970 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = 12987.131931 Step reduced to 0.0025 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = -2519.908700 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0725000000000005 ============================== Iteration 1 Current scale = 1.0725000000000005 Pressure = -6674.576010 Step reduced to 0.005 New scale = 1.0675000000000006 ============================== Iteration 2 Current scale = 1.0675000000000006 Pressure = 13813.319690 Step reduced to 0.0025 New scale = 1.0700000000000005 ============================== Iteration 3 Current scale = 1.0700000000000005 Pressure = 15493.239580 New scale = 1.0725000000000005 ============================== Iteration 4 Current scale = 1.0725000000000005 Pressure = 8583.389700 New scale = 1.0750000000000004 ============================== Iteration 5 Current scale = 1.0750000000000004 Pressure = 2229.866160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0750000000000004 ============================== Iteration 1 Current scale = 1.0750000000000004 Pressure = -6313.390350 Step reduced to 0.005 New scale = 1.0700000000000005 ============================== Iteration 2 Current scale = 1.0700000000000005 Pressure = 2732.418730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0700000000000005 ============================== Iteration 1 Current scale = 1.0700000000000005 Pressure = -1138.019743 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 3 | 1 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2103.59 K Uncertainty = 321.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2104.1329060198759 322.65631961648143 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 3 1 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 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: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -78729.492800 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = -53776.748300 New scale = 1.0425000000000009 ============================== Iteration 3 Current scale = 1.0425000000000009 Pressure = -50986.696400 New scale = 1.037500000000001 ============================== Iteration 4 Current scale = 1.037500000000001 Pressure = 6262.341675 Step reduced to 0.0025 New scale = 1.040000000000001 ============================== Iteration 5 Current scale = 1.040000000000001 Pressure = -42872.324860 Step reduced to 0.00125 New scale = 1.038750000000001 Now running full trajectory... Completed! ============================== 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = 24621.533500 New scale = 1.0625000000000007 ============================== Iteration 2 Current scale = 1.0625000000000007 Pressure = 2721.469090 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 7 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 | 3 | 1 | 4 2200 | 0 | 1 | 1 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2048.27 K Uncertainty = 103.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2047.5877100628391 103.25055572370441 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 3 1 4 2200 0 1 1 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 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: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -13855.689500 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = -218.079420 Converged! Now running full trajectory... Completed! ============================== 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: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = 7739.492420 New scale = 1.0725000000000007 ============================== Iteration 2 Current scale = 1.0725000000000007 Pressure = -10674.972350 Step reduced to 0.005 New scale = 1.0675000000000008 ============================== Iteration 3 Current scale = 1.0675000000000008 Pressure = 3911.091560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0675000000000008 ============================== Iteration 1 Current scale = 1.0675000000000008 Pressure = -9088.530280 Step reduced to 0.005 New scale = 1.0625000000000009 ============================== Iteration 2 Current scale = 1.0625000000000009 Pressure = -5978.191290 New scale = 1.057500000000001 ============================== Iteration 3 Current scale = 1.057500000000001 Pressure = 20711.029120 Step reduced to 0.0025 New scale = 1.060000000000001 ============================== Iteration 4 Current scale = 1.060000000000001 Pressure = 17077.871700 New scale = 1.0625000000000009 ============================== Iteration 5 Current scale = 1.0625000000000009 Pressure = 19335.860600 New scale = 1.0650000000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0650000000000008 ============================== Iteration 1 Current scale = 1.0650000000000008 Pressure = 1413.453138 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 10 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 | 3 | 1 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2032.10 K Uncertainty = 51.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2032.0068642653539 52.139295552828912 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 3 1 4 2200 0 4 4 2400 0 4 4 2800 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 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 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: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = -19255.600186 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 2 Current scale = 1.0425000000000009 Pressure = 13758.682810 Step reduced to 0.0025 New scale = 1.0450000000000008 ============================== Iteration 3 Current scale = 1.0450000000000008 Pressure = 4074.356351 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = -14663.216046 Step reduced to 0.005 New scale = 1.040000000000001 ============================== Iteration 2 Current scale = 1.040000000000001 Pressure = 292.988450 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 Pressure = 20293.990300 New scale = 1.050000000000001 ============================== Iteration 2 Current scale = 1.050000000000001 Pressure = 9076.995087 New scale = 1.060000000000001 ============================== Iteration 3 Current scale = 1.060000000000001 Pressure = -34073.835591 Step reduced to 0.005 New scale = 1.055000000000001 ============================== Iteration 4 Current scale = 1.055000000000001 Pressure = -41512.719900 New scale = 1.0500000000000012 ============================== Iteration 5 Current scale = 1.0500000000000012 Pressure = -204.434070 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 10 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 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2037.57 K Uncertainty = 44.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2037.7159263998681 44.197903195706431 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 0 4 4 2400 0 4 4 2800 0 1 1 current fit 1 2037.7159263998681 44.197903195706431 possibilities: current fit 0 2037.7159263998681 44.197903195706431 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 -7.348322 0.129086 1001.991598 9.007367 499.090096 0.00000001 up 6.650e-09 P1 (1) 1500/1 -7.276802 0.194820 1512.231540 9.157257 2720.715851 -0.00000032 down 3.480e-08 P1 (1) 1750/1 -7.225215 0.228325 1772.309280 9.141213 34603.565650 -0.00001210 down 1.250e-07 P1 (1) 1875/1 -7.104649 0.241435 1874.071695 10.151022 -19954.171435 -0.00000135 down 5.730e-07 P1 (1) 1875/2 -7.068395 0.238065 1847.912590 10.740859 -2124.051200 0.00000218 up 1.090e-07 P1 (1) 1875/3 -7.136657 0.244552 1898.266745 9.712950 1739.608976 -0.00000664 down 1.490e-06 P1 (1) 1875/4 -7.093160 0.241179 1872.079545 10.434617 2364.358975 0.00000101 up 4.590e-07 P1 (1) 2000/1 -7.046235 0.258985 2010.296240 11.081312 19221.743602 0.00000281 up 1.610e-06 P1 (1) 2000/2 -7.062426 0.254243 1973.488130 10.665874 5543.691260 0.00000155 up 1.790e-06 P1 (1) 2000/3 -7.038807 0.259517 2014.423340 10.886110 12691.251640 0.00000199 up 5.570e-06 P1 (1) 2000/4 -7.065716 0.253686 1969.161825 10.806258 -2131.624020 0.00000129 up 5.600e-08 P1 (1) 2200/1 -6.998420 0.281641 2186.157815 11.360371 16117.294470 0.00000102 up 6.820e-06 P1 (1) 2200/2 -6.992207 0.281692 2186.553335 11.870185 6653.600031 -0.00000021 down 7.270e-06 P1 (1) 2200/3 -6.992584 0.281796 2187.359980 11.549074 15548.806873 0.00000194 up 1.070e-05 P1 (1) 2200/4 -7.010033 0.285277 2214.383790 11.052117 21514.912035 0.00000055 up 3.110e-06 P1 (1) 2400/1 -6.927284 0.310621 2411.103230 11.928999 13004.724163 0.00000676 up 2.550e-05 P1 (1) 2400/2 -6.942088 0.310884 2413.148525 12.179945 10959.549730 0.00000221 up 2.240e-05 P1 (1) 2400/3 -6.952913 0.313300 2431.896805 12.013538 13112.040960 -0.00000267 down 1.940e-05 P1 (1) 2400/4 -6.945283 0.310215 2407.957845 12.087591 18525.381195 -0.00000027 down 2.480e-05 P1 (1) 2800/1 -6.830532 0.356374 2766.249795 12.683070 8600.520408 0.00000311 up 4.380e-05 P1 (1) 500/1 -7.417633 0.064652 501.838761 8.871112 -1982.543839 0.00000001 up 8.870e-09 P-1 (2) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 10 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 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2037.62 K Uncertainty = 44.32 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/311c8dc7-5b79-4197-bceb-4f0ecb501520/Al4O6/Dir_lammps/cost_table.out Collected 93 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 21 Total log files (incl. subruns) = 93 Total wall time = 29:17:06 Total seconds = 105426 Total GPU hours = 29.29 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2037.6173481669919 STD_LMP = 44.32245394051747 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.08118614 PBE_energy_eV_per_atom = -7.09093514 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.00780853 PBE_energy_eV_per_atom = -7.01733964 DH_LMP_raw_PBE = 0.07337761 eV/atom DH_LMP_PBE = 0.01232562 eV/atom DH_PBE = 0.01254351 eV/atom Cp_solid_PBE = 2.26257603e-04 eV/atom/K Cp_liquid_PBE = 3.01352202e-04 eV/atom/K Cp_avg_PBE = 2.63804903e-04 eV/atom/K DeltaT_PBE = 231.43 K DH_raw_PBE = 0.07359550 eV/atom MT_PBE = 2073.63807432 K