======================================================================================================= 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: 6.7356940500000002 2.3333119199999999 8.7520377800000002 -2.6942812199999997 -9.3332476799999995 4.3760188900000001 8.0828296599999998 -4.6666238399999997 -4.3760188900000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.288 10.654 10.308 88.629 87.411 90.775 In UNIT-cell, number of atoms: 2 2 total: 4 Inverse Matrix is: 4.9487607416037659E-002 -2.4743803708018829E-002 7.4231411124056484E-002 1.9047772642775098E-002 -8.0953113266178836E-002 -4.2857567980628640E-002 7.1094553961377219E-002 4.0625459406501280E-002 -4.5703641832313943E-002 In SUPER-cell, number of atoms: 90 90 total: 180 POSCAR_STRCT atoms = 180 Accepted radius = 11 with 180 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps ['Be', 'O'] elements: ['Be', 'O'] counts: [90, 90] solid atom IDs: 1:180 liquid atom IDs: 181:360 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 = 26062.935000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -24815.892900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 131.772552 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 33670.236100 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -17374.837200 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 7877.424140 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = -4042.820946 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 93490.517900 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 55075.081300 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = -4614.446430 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 65410.635500 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = 37370.370400 New scale = 1.0525000000000002 ============================== Iteration 3 Current scale = 1.0525000000000002 Pressure = 2194.953752 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/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 = 6627.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6627.2003437068297 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 = 59974.464200 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = 45647.491500 New scale = 1.0725000000000002 ============================== Iteration 3 Current scale = 1.0725000000000002 Pressure = 20966.730200 New scale = 1.0825000000000002 ============================== Iteration 4 Current scale = 1.0825000000000002 Pressure = 3994.064300 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/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 = 10811.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10837.541631548631 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 = 43706.620600 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = 9985.497600 New scale = 1.0725000000000002 ============================== Iteration 3 Current scale = 1.0725000000000002 Pressure = 11764.884170 New scale = 1.0825000000000002 ============================== Iteration 4 Current scale = 1.0825000000000002 Pressure = -12085.714240 Step reduced to 0.005 New scale = 1.0775000000000003 ============================== Iteration 5 Current scale = 1.0775000000000003 Pressure = -3358.996730 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/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 = 10836.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10845.344370426956 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 = 2924.996520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 6179.363700 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = -18833.668297 Step reduced to 0.005 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = -476.405882 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 10678.834780 New scale = 1.0675000000000003 ============================== Iteration 2 Current scale = 1.0675000000000003 Pressure = -17651.848904 Step reduced to 0.005 New scale = 1.0625000000000004 ============================== Iteration 3 Current scale = 1.0625000000000004 Pressure = -7127.280940 New scale = 1.0575000000000006 ============================== Iteration 4 Current scale = 1.0575000000000006 Pressure = -2561.916600 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: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = -10792.207569 Step reduced to 0.005 New scale = 1.0725000000000005 ============================== Iteration 2 Current scale = 1.0725000000000005 Pressure = -2857.901647 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0725000000000005 ============================== Iteration 1 Current scale = 1.0725000000000005 Pressure = -737.453353 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0725000000000005 ============================== Iteration 1 Current scale = 1.0725000000000005 Pressure = -5719.719770 Step reduced to 0.005 New scale = 1.0675000000000006 ============================== Iteration 2 Current scale = 1.0675000000000006 Pressure = 8220.224884 Step reduced to 0.0025 New scale = 1.0700000000000005 ============================== Iteration 3 Current scale = 1.0700000000000005 Pressure = 4381.765880 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2413.52 K Uncertainty = 9164.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2413.5200172144005 9172.8543272639563 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 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: 1.0825000000000002 ============================== Iteration 1 Current scale = 1.0825000000000002 Pressure = 10847.340140 New scale = 1.0925000000000002 ============================== Iteration 2 Current scale = 1.0925000000000002 Pressure = -4496.051710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0925000000000002 ============================== Iteration 1 Current scale = 1.0925000000000002 Pressure = -13617.226172 Step reduced to 0.005 New scale = 1.0875000000000004 ============================== Iteration 2 Current scale = 1.0875000000000004 Pressure = 5493.569681 Step reduced to 0.0025 New scale = 1.0900000000000003 ============================== Iteration 3 Current scale = 1.0900000000000003 Pressure = -10602.322660 Step reduced to 0.00125 New scale = 1.0887500000000003 ============================== Iteration 4 Current scale = 1.0887500000000003 Pressure = 3532.739070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0887500000000003 ============================== Iteration 1 Current scale = 1.0887500000000003 /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps ['Be', 'O'] elements: ['Be', 'O'] counts: [90, 90] solid atom IDs: 1:180 liquid atom IDs: 181:360 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 4 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 | 3 | 1 | 4 2800 | 0 | 3 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2415.65 K Uncertainty = 6244.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2415.6460436664511 6263.2302437713333 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 3 3 === 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 1300 ... Using scale from current temperature folder: 1.0887500000000003 ============================== Iteration 1 Current scale = 1.0887500000000003 Pressure = 15030.433870 New scale = 1.0987500000000003 ============================== Iteration 2 Current scale = 1.0987500000000003 Pressure = 880.051850 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 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 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2502.50 K Uncertainty = 177.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2502.2271489781037 178.23681274611926 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 4 4 current fit 1 2502.2271489781037 178.23681274611926 possibilities: current fit 0 2502.2271489781037 178.23681274611926 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: 1.0700000000000005 ============================== Iteration 1 Current scale = 1.0700000000000005 Pressure = 22320.572100 New scale = 1.0800000000000005 ============================== Iteration 2 Current scale = 1.0800000000000005 Pressure = -4053.303817 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0800000000000005 ============================== Iteration 1 Current scale = 1.0800000000000005 Pressure = -14193.189140 Step reduced to 0.005 New scale = 1.0750000000000006 ============================== Iteration 2 Current scale = 1.0750000000000006 Pressure = 892.093639 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = 2442.579410 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = 14649.551700 New scale = 1.0850000000000006 ============================== Iteration 2 Current scale = 1.0850000000000006 Pressure = -747.195493 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: 1.0700000000000005 ============================== Iteration 1 Current scale = 1.0700000000000005 Pressure = 7671.631670 New scale = 1.0800000000000005 ============================== Iteration 2 Current scale = 1.0800000000000005 Pressure = -4862.719740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0800000000000005 ============================== Iteration 1 Current scale = 1.0800000000000005 Pressure = -10037.608820 Step reduced to 0.005 New scale = 1.0750000000000006 ============================== Iteration 2 Current scale = 1.0750000000000006 Pressure = -4844.145340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = -13775.525403 Step reduced to 0.005 New scale = 1.0700000000000007 ============================== Iteration 2 Current scale = 1.0700000000000007 Pressure = 9909.603440 Step reduced to 0.0025 New scale = 1.0725000000000007 ============================== Iteration 3 Current scale = 1.0725000000000007 Pressure = 1930.658440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0725000000000007 ============================== Iteration 1 Current scale = 1.0725000000000007 Pressure = -3714.346130 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 12 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 | 4 | 4 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2381.93 K Uncertainty = 62.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2381.7644135751043 62.085021404944946 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 4 4 8 2600 0 4 4 2800 0 4 4 current fit 1 2381.7644135751043 62.085021404944946 possibilities: current fit 0 2381.7644135751043 62.085021404944946 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 -6.969684 0.127825 991.654591 7.263508 1199.549964 0.00000011 up 1.270e-08 1500/1 -6.901858 0.194055 1505.454970 7.285132 28180.465450 -0.00000257 down 1.840e-08 2000/1 -6.761469 0.259677 2014.541030 7.850294 -9338.043043 -0.00001514 down 4.020e-08 2000/2 -6.751755 0.261876 2031.608070 7.811040 1079.133629 -0.00000893 down 7.620e-07 2000/3 -6.746665 0.260691 2022.415005 7.876356 -18040.203763 -0.00001496 down 9.630e-08 2000/4 -6.759273 0.260309 2019.448955 7.816540 -11828.891347 -0.00001526 down 7.270e-08 2400/1 -6.534922 0.305967 2373.655915 8.778379 -5500.577943 -0.00000086 down 7.700e-06 2400/2 -6.626518 0.314939 2443.263880 8.442524 -45895.405900 -0.00001380 down 4.080e-07 2400/3 -6.633387 0.311290 2414.951135 8.397371 -40549.429200 -0.00001353 down 9.020e-08 2400/4 -6.680633 0.312225 2422.208850 8.041336 -2601.245448 -0.00001315 down 4.520e-08 2400/5 -6.513911 0.307715 2387.215355 8.863557 3250.534545 0.00000034 up 1.420e-05 2400/6 -6.583766 0.314859 2442.642480 8.577410 -24366.563265 -0.00000772 down 1.160e-06 2400/7 -6.521248 0.312412 2423.660045 8.884368 2614.031216 0.00000011 up 9.720e-06 2400/8 -6.563472 0.306704 2379.376305 8.592722 -3837.710173 -0.00000207 down 6.450e-06 2600/1 -6.422393 0.332927 2582.808755 9.224818 38914.009700 0.00000771 up 4.400e-05 2600/2 -6.427989 0.334335 2593.735055 9.188975 37202.774000 0.00000835 up 3.560e-05 2600/3 -6.426100 0.332016 2575.742760 9.137421 36309.637250 0.00001079 up 2.800e-05 2600/4 -6.406720 0.336982 2614.267410 9.635030 19574.601513 0.00000304 up 5.380e-05 2800/1 -6.359468 0.357714 2775.105505 9.719723 27221.949785 0.00000398 up 5.650e-05 2800/2 -6.365721 0.361181 2802.001250 9.811579 20256.698113 -0.00000124 down 6.610e-05 2800/3 -6.366835 0.361937 2807.864680 9.803724 19734.152875 0.00000389 up 6.090e-05 2800/4 -6.360973 0.360942 2800.150565 9.904053 19317.076180 0.00000150 up 8.810e-05 500/1 -7.041035 0.064463 500.096615 7.136352 -579.774420 0.00000025 up 4.690e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 12 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 | 4 | 4 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2381.97 K Uncertainty = 62.29 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/7c5b5f63-6ba1-403d-8d6a-f4b8b75b0254/Be2O2/Dir_lammps/cost_table.out Collected 82 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 82 Total wall time = 56:08:42 Total seconds = 202122 Total GPU hours = 56.15 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2381.969084656071 STD_LMP = 62.293174671354336 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.63745319 PBE_energy_eV_per_atom = -6.63616288 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.53639611 PBE_energy_eV_per_atom = -6.53239266 DH_LMP_raw_PBE = 0.10105708 eV/atom DH_LMP_PBE = 0.10105708 eV/atom DH_PBE = 0.10377022 eV/atom Cp_solid_PBE = 2.07428100e-04 eV/atom/K Cp_liquid_PBE = 4.16762326e-04 eV/atom/K Cp_avg_PBE = 3.11142150e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.10377022 eV/atom MT_PBE = 2445.91923529 K