======================================================================================================= 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: -7.3447990000000027 -7.9330369999999997 1.5117130000000003 5.4240290000000009 -7.9330309999999997 -5.1779539999999997 6.9695329999999993 -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 4.4588642746897514E-002 4.0470796142489107E-002 -6.1132992691870433E-002 -5.3549859686206215E-002 -2.2749523060776673E-002 2.5760410630737814E-002 -6.4376240448227998E-002 7.7248164739645298E-002 In SUPER-cell, number of atoms: 60 90 total: 150 POSCAR_STRCT atoms = 150 Accepted radius = 11 with 150 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps ['Al', 'O'] elements: ['Al', 'O'] counts: [60, 90] 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 = 2592.658255 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 = 30951.447500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -25855.455200 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 2152.556841 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 = 37766.499500 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -16941.047680 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 9840.611370 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = -4029.868012 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 = 24646.706000 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -24840.461000 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = -249.410278 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/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 = 6631.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6639.7278322844022 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 67243.093300 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 27200.802800 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -14663.121390 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = 16128.489800 Step reduced to 0.0025 New scale = 1.0350000000000004 ============================== Iteration 5 Current scale = 1.0350000000000004 Pressure = 907.124220 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/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 = 9737.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9733.5950059944444 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 158951.856200 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = 131337.088100 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = 99694.685200 New scale = 1.0650000000000004 ============================== Iteration 4 Current scale = 1.0650000000000004 Pressure = 79524.966500 New scale = 1.0750000000000004 ============================== Iteration 5 Current scale = 1.0750000000000004 Pressure = 55640.408900 New scale = 1.0850000000000004 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/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 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14317.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14258.949385582539 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === 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: 1.0850000000000004 ============================== Iteration 1 Current scale = 1.0850000000000004 Pressure = 18360.525200 New scale = 1.0950000000000004 ============================== Iteration 2 Current scale = 1.0950000000000004 Pressure = 8596.050800 New scale = 1.1050000000000004 ============================== Iteration 3 Current scale = 1.1050000000000004 Pressure = 14394.137800 New scale = 1.1150000000000004 ============================== Iteration 4 Current scale = 1.1150000000000004 Pressure = 1863.687200 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14389.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14398.895019261528 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 6208.648520 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -37868.844730 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -5324.200355 New scale = 1.0350000000000006 ============================== Iteration 4 Current scale = 1.0350000000000006 Pressure = 16015.664600 Step reduced to 0.0025 New scale = 1.0375000000000005 ============================== Iteration 5 Current scale = 1.0375000000000005 Pressure = -5042.463821 Step reduced to 0.00125 New scale = 1.0362500000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0362500000000006 ============================== Iteration 1 Current scale = 1.0362500000000006 Pressure = -3916.466720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0362500000000006 ============================== Iteration 1 Current scale = 1.0362500000000006 Pressure = 8385.009650 New scale = 1.0462500000000006 ============================== Iteration 2 Current scale = 1.0462500000000006 Pressure = -21125.283000 Step reduced to 0.005 New scale = 1.0412500000000007 ============================== Iteration 3 Current scale = 1.0412500000000007 Pressure = -3047.463910 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.1150000000000004 ============================== Iteration 1 Current scale = 1.1150000000000004 Pressure = 2689.545100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.1150000000000004 ============================== Iteration 1 Current scale = 1.1150000000000004 Pressure = -5528.413040 Step reduced to 0.005 New scale = 1.1100000000000005 ============================== Iteration 2 Current scale = 1.1100000000000005 Pressure = -614.514200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.1100000000000005 ============================== Iteration 1 Current scale = 1.1100000000000005 Pressure = -281.880900 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 6 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 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2873.51 K Uncertainty = 308.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2871.8653230376958 309.56173525414590 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 18464.289850 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -26148.288800 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = -5416.054227 New scale = 1.0175000000000005 ============================== Iteration 4 Current scale = 1.0175000000000005 Pressure = 17294.362890 Step reduced to 0.0025 New scale = 1.0200000000000005 ============================== Iteration 5 Current scale = 1.0200000000000005 Pressure = 6753.958380 New scale = 1.0225000000000004 Now running full trajectory... /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps ['Al', 'O'] elements: ['Al', 'O'] counts: [60, 90] 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/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 6 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 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2873.21 K Uncertainty = 306.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2872.4330124023427 307.03797481163474 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 16859.434550 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -28410.377800 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = -3295.968380 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 6 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 | 1 | 0 | 1 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2872.81 K Uncertainty = 184.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2873.8295318975638 183.98474353663016 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === 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 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 4814.342590 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 4650.513540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 5509.548569 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -36234.931100 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = -15888.884930 New scale = 1.0225000000000006 ============================== Iteration 4 Current scale = 1.0225000000000006 Pressure = 1414.918166 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2879.34 K Uncertainty = 114.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2879.1199460426892 115.43418484154252 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 0 4 4 3600 0 1 1 current fit 1 2879.1199460426892 115.43418484154252 possibilities: current fit 0 2879.1199460426892 115.43418484154252 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 -7.347392 0.128394 996.623627 9.008123 920.497689 0.00000003 up 2.410e-09 1500/1 -7.273678 0.192661 1495.475210 9.167020 977.239214 -0.00000017 down 5.610e-09 2000/1 -7.192263 0.258298 2004.962640 9.364357 -571.555122 -0.00000028 down 3.230e-07 2400/1 -7.118110 0.304493 2363.538055 9.536934 -3202.889735 0.00000050 up 6.290e-08 2400/2 -7.125468 0.311626 2418.903340 9.536489 -3890.572446 -0.00000012 down 7.050e-08 2400/3 -7.123772 0.312796 2427.985130 9.541631 -4984.988668 0.00000052 up 1.660e-07 2400/4 -7.123787 0.309954 2405.924600 9.537465 -1885.841804 -0.00000039 down 3.790e-07 2800/1 -6.986097 0.359726 2792.269845 10.082274 -17570.878785 0.00000404 up 1.580e-07 2800/2 -6.977900 0.362239 2811.776690 10.079748 368.303961 0.00000443 up 5.230e-07 2800/3 -7.034761 0.364572 2829.884430 9.777971 1028.371129 -0.00000244 down 4.510e-07 2800/4 -6.869951 0.355914 2762.682930 10.945009 56773.545200 0.00001353 up 2.570e-05 3200/1 -6.740267 0.408879 3173.808030 13.069762 8932.882798 0.00000018 up 8.690e-05 3200/2 -6.753349 0.414511 3217.520115 13.041523 10126.169199 0.00000084 up 6.750e-05 3200/3 -6.735291 0.416011 3229.163710 12.911660 12318.884942 0.00000344 up 3.830e-05 3200/4 -6.751150 0.420001 3260.134635 12.962796 11854.578821 -0.00000041 down 7.100e-05 3600/1 -6.665913 0.466910 3624.256385 12.683394 20614.178630 0.00000535 up 1.060e-04 500/1 -7.418251 0.065231 506.338405 8.870900 -1143.793327 -0.00000010 down 9.820e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2879.58 K Uncertainty = 115.93 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/cost_table.out Collected 64 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 64 Total wall time = 29:47:19 Total seconds = 107239 Total GPU hours = 29.79 ==================================== /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps ['Al', 'O'] elements: ['Al', 'O'] counts: [60, 90] 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/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2879.18 K Uncertainty = 115.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2879.1648889709095 115.19773599099200 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 0 4 4 3600 0 1 1 current fit 1 2879.1648889709095 115.19773599099200 possibilities: current fit 0 2879.1648889709095 115.19773599099200 possibilities: === Find next job to run === 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 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3000, 3000, 4 Adaptive temp step = 100 3000 Start running job (temp, id) 3000 1000 ... Using closest available scale or default: 1.1100000000000005 ============================== Iteration 1 Current scale = 1.1100000000000005 Pressure = 3480.013700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1100 ... Using scale from current temperature folder: 1.1100000000000005 ============================== Iteration 1 Current scale = 1.1100000000000005 Pressure = -15028.401140 Step reduced to 0.005 New scale = 1.1050000000000006 ============================== Iteration 2 Current scale = 1.1050000000000006 Pressure = -3748.411800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1200 ... Using scale from current temperature folder: 1.1050000000000006 ============================== Iteration 1 Current scale = 1.1050000000000006 Pressure = -7954.611600 Step reduced to 0.005 New scale = 1.1000000000000008 ============================== Iteration 2 Current scale = 1.1000000000000008 Pressure = -2906.360380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1300 ... Using scale from current temperature folder: 1.1000000000000008 ============================== Iteration 1 Current scale = 1.1000000000000008 Pressure = 5597.144600 New scale = 1.1100000000000008 ============================== Iteration 2 Current scale = 1.1100000000000008 Pressure = -22616.324470 Step reduced to 0.005 New scale = 1.1050000000000009 ============================== Iteration 3 Current scale = 1.1050000000000009 Pressure = -13755.526900 New scale = 1.100000000000001 ============================== Iteration 4 Current scale = 1.100000000000001 Pressure = -1027.980630 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 8 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1400 ... Using scale from current temperature folder: 1.0412500000000007 ============================== Iteration 1 Current scale = 1.0412500000000007 Pressure = -15520.574040 Step reduced to 0.005 New scale = 1.0362500000000008 ============================== Iteration 2 Current scale = 1.0362500000000008 Pressure = 54804.454570 Step reduced to 0.0025 New scale = 1.0387500000000007 ============================== Iteration 3 Current scale = 1.0387500000000007 Pressure = 26709.195680 New scale = 1.0412500000000007 ============================== Iteration 4 Current scale = 1.0412500000000007 Pressure = -14298.101730 Step reduced to 0.00125 New scale = 1.0400000000000007 ============================== Iteration 5 Current scale = 1.0400000000000007 Pressure = 14567.077586 Step reduced to 0.000625 New scale = 1.0406250000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1500 ... Using scale from current temperature folder: 1.0406250000000008 ============================== Iteration 1 Current scale = 1.0406250000000008 Pressure = 8132.786540 New scale = 1.0506250000000008 ============================== Iteration 2 Current scale = 1.0506250000000008 Pressure = -33305.899500 Step reduced to 0.005 New scale = 1.045625000000001 ============================== Iteration 3 Current scale = 1.045625000000001 Pressure = -34430.177200 New scale = 1.040625000000001 ============================== Iteration 4 Current scale = 1.040625000000001 Pressure = 1514.748600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1600 ... Using scale from current temperature folder: 1.040625000000001 ============================== Iteration 1 Current scale = 1.040625000000001 Pressure = -5844.495496 Step reduced to 0.005 New scale = 1.0356250000000011 ============================== Iteration 2 Current scale = 1.0356250000000011 Pressure = 15572.603190 Step reduced to 0.0025 New scale = 1.038125000000001 ============================== Iteration 3 Current scale = 1.038125000000001 Pressure = 17657.131290 New scale = 1.040625000000001 ============================== Iteration 4 Current scale = 1.040625000000001 Pressure = 27081.614500 New scale = 1.043125000000001 ============================== Iteration 5 Current scale = 1.043125000000001 Pressure = 703.430563 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1700 ... Using scale from current temperature folder: 1.043125000000001 ============================== Iteration 1 Current scale = 1.043125000000001 Pressure = 35072.294450 New scale = 1.053125000000001 ============================== Iteration 2 Current scale = 1.053125000000001 Pressure = -38891.877537 Step reduced to 0.005 New scale = 1.048125000000001 ============================== Iteration 3 Current scale = 1.048125000000001 Pressure = -36405.344700 New scale = 1.0431250000000012 ============================== Iteration 4 Current scale = 1.0431250000000012 Pressure = 5876.495340 Step reduced to 0.0025 New scale = 1.0456250000000011 ============================== Iteration 5 Current scale = 1.0456250000000011 Pressure = -20576.177300 Step reduced to 0.00125 New scale = 1.0443750000000012 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 11 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 | 4 | 0 | 4 2800 | 6 | 2 | 8 3000 | 0 | 4 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2838.87 K Uncertainty = 44.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2838.9847682371305 44.620323633696671 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 6 2 8 3000 0 4 4 3200 0 4 4 3600 0 1 1 current fit 1 2838.9847682371305 44.620323633696671 possibilities: current fit 0 2838.9847682371305 44.620323633696671 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 -7.347392 0.128394 996.623627 9.008123 920.497689 0.00000003 up 2.410e-09 1500/1 -7.273678 0.192661 1495.475210 9.167020 977.239214 -0.00000017 down 5.610e-09 2000/1 -7.192263 0.258298 2004.962640 9.364357 -571.555122 -0.00000028 down 3.230e-07 2400/1 -7.118110 0.304493 2363.538055 9.536934 -3202.889735 0.00000050 up 6.290e-08 2400/2 -7.125468 0.311626 2418.903340 9.536489 -3890.572446 -0.00000012 down 7.050e-08 2400/3 -7.123772 0.312796 2427.985130 9.541631 -4984.988668 0.00000052 up 1.660e-07 2400/4 -7.123787 0.309954 2405.924600 9.537465 -1885.841804 -0.00000039 down 3.790e-07 2800/1 -6.986097 0.359726 2792.269845 10.082274 -17570.878785 0.00000404 up 1.580e-07 2800/2 -6.977900 0.362239 2811.776690 10.079748 368.303961 0.00000443 up 5.230e-07 2800/3 -7.034761 0.364572 2829.884430 9.777971 1028.371129 -0.00000244 down 4.510e-07 2800/4 -6.869951 0.355914 2762.682930 10.945009 56773.545200 0.00001353 up 2.570e-05 2800/5 -7.034465 0.359734 2792.330070 9.701663 15869.395300 -0.00000240 down 6.840e-07 2800/6 -6.895689 0.359395 2789.697035 10.798439 29003.096185 0.00001089 up 6.050e-06 2800/7 -6.957656 0.359284 2788.834245 10.162305 16656.327804 0.00000433 up 1.620e-08 2800/8 -6.995009 0.359761 2792.538090 9.986180 -4999.564756 -0.00000236 down 2.200e-07 3000/1 -6.798853 0.392771 3048.774240 12.759107 11186.112635 0.00000196 up 3.220e-05 3000/2 -6.782368 0.384043 2981.019305 12.805633 9913.388550 0.00000442 up 7.210e-05 3000/3 -6.782935 0.381735 2963.110325 12.744593 9365.786821 0.00000680 up 5.200e-05 3000/4 -6.789932 0.383423 2976.211530 12.744974 10202.096423 0.00000227 up 5.020e-05 3200/1 -6.740267 0.408879 3173.808030 13.069762 8932.882798 0.00000018 up 8.690e-05 3200/2 -6.753349 0.414511 3217.520115 13.041523 10126.169199 0.00000084 up 6.750e-05 3200/3 -6.735291 0.416011 3229.163710 12.911660 12318.884942 0.00000344 up 3.830e-05 3200/4 -6.751150 0.420001 3260.134635 12.962796 11854.578821 -0.00000041 down 7.100e-05 3600/1 -6.665913 0.466910 3624.256385 12.683394 20614.178630 0.00000535 up 1.060e-04 500/1 -7.418251 0.065231 506.338405 8.870900 -1143.793327 -0.00000010 down 9.820e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 11 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 | 4 | 0 | 4 2800 | 6 | 2 | 8 3000 | 0 | 4 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2838.78 K Uncertainty = 44.73 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/4196ed50-d3b4-42c2-9793-cb94cd9f5939/Al4O6/Dir_lammps/cost_table.out Collected 100 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 25 Total log files (incl. subruns) = 100 Total wall time = 45:02:26 Total seconds = 162146 Total GPU hours = 45.04 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 2838.7824272635385 STD_LMP = 44.727909093902284 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.04667420 PBE_energy_eV_per_atom = -7.05615526 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.81716900 PBE_energy_eV_per_atom = -6.82623013 DH_LMP_raw_PBE = 0.22950520 eV/atom DH_LMP_PBE = 0.17256362 eV/atom DH_PBE = 0.17298354 eV/atom Cp_solid_PBE = 1.75354712e-04 eV/atom/K Cp_liquid_PBE = 2.12883357e-04 eV/atom/K Cp_avg_PBE = 1.94119035e-04 eV/atom/K DeltaT_PBE = 293.33 K DH_raw_PBE = 0.22992512 eV/atom MT_PBE = 2845.69043830 K