======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -10.657164180000001 -7.9188089700000006 8.2294698799999999 0.0000000000000000 7.9188180300000006 8.2294699300000005 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.657 11.421 11.421 87.796 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: 0.0000000000000000 -6.3140772480489937E-002 6.3140772096863931E-002 0.0000000000000000 6.0757289570244725E-002 6.0757220057213679E-002 -9.3833592418203687E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 45 90 total: 135 POSCAR_STRCT atoms = 135 Accepted radius = 11 with 135 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps ['Zr', 'B'] elements: ['Zr', 'B'] counts: [45, 90] solid atom IDs: 1:135 liquid atom IDs: 136:270 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 = 577.519390 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 = 26299.806700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -28942.557000 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -1698.474423 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 = 90910.529400 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 14283.760810 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = 15112.016110 New scale = 1.0350000000000001 ============================== Iteration 4 Current scale = 1.0350000000000001 Pressure = -22742.467370 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 5 Current scale = 1.0300000000000002 Pressure = -41703.663600 New scale = 1.0250000000000004 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 38329.389800 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -1889.296590 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/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 = 6609.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6631.7642079217421 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 49551.753480 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = 2190.828840 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/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 = 10827.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10802.618910786205 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 20840.662200 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -15373.687900 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = 465.236349 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/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 = 10892.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10853.055420252165 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -971.052560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 1171.178967 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 3564.682680 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: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 47.046170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 130.852270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -1289.474800 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 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 | 1 | 3 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2179.62 K Uncertainty = 10424.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2179.6195114000002 10407.060852385288 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 3 1 4 2400 1 3 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 2600.0000000000000 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -12114.013862 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 7861.759030 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = -16330.719020 Step reduced to 0.00125 New scale = 1.0312500000000004 ============================== Iteration 4 Current scale = 1.0312500000000004 Pressure = -2545.698435 Converged! 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 15898.197900 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -25761.437560 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -13841.362940 New scale = 1.0350000000000006 ============================== Iteration 4 Current scale = 1.0350000000000006 Pressure = 9757.159030 Step reduced to 0.0025 New scale = 1.0375000000000005 ============================== Iteration 5 Current scale = 1.0375000000000005 Pressure = -5779.650120 Step reduced to 0.00125 New scale = 1.0362500000000006 Now running full trajectory... Completed! ============================== 2600, 2600, 1 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 6276.713840 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -23849.013541 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = -12476.800881 New scale = 1.0400000000000007 ============================== Iteration 4 Current scale = 1.0400000000000007 Pressure = 6189.903532 Step reduced to 0.0025 New scale = 1.0425000000000006 ============================== Iteration 5 Current scale = 1.0425000000000006 Pressure = 1989.686260 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 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 | 1 | 0 | 1 2400 | 1 | 3 | 4 2600 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2202.99 K Uncertainty = 10337.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2202.9876729000002 10324.471613848036 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 3 1 4 2200 1 0 1 2400 1 3 4 2600 0 1 1 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: 4 MD duplicate(s) at 2200.0000000000000 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 2600.0000000000000 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -11679.073699 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 14527.241380 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 9760.290140 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = -12880.203880 Step reduced to 0.00125 New scale = 1.0337500000000004 ============================== Iteration 5 Current scale = 1.0337500000000004 Pressure = -3464.981758 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: 1.0362500000000006 ============================== Iteration 1 Current scale = 1.0362500000000006 Pressure = 3114.211500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0362500000000006 ============================== Iteration 1 Current scale = 1.0362500000000006 Pressure = 7626.536940 New scale = 1.0462500000000006 ============================== Iteration 2 Current scale = 1.0462500000000006 Pressure = -34987.890600 Step reduced to 0.005 New scale = 1.0412500000000007 ============================== Iteration 3 Current scale = 1.0412500000000007 Pressure = -12623.160999 New scale = 1.0362500000000008 ============================== Iteration 4 Current scale = 1.0362500000000008 Pressure = 5427.541250 Step reduced to 0.0025 New scale = 1.0387500000000007 ============================== Iteration 5 Current scale = 1.0387500000000007 Pressure = 1867.605381 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0387500000000007 ============================== Iteration 1 Current scale = 1.0387500000000007 Pressure = -9407.357972 Step reduced to 0.005 New scale = 1.0337500000000008 ============================== Iteration 2 Current scale = 1.0337500000000008 Pressure = 12456.533587 Step reduced to 0.0025 New scale = 1.0362500000000008 ============================== Iteration 3 Current scale = 1.0362500000000008 Pressure = 10090.829630 New scale = 1.0387500000000007 ============================== Iteration 4 Current scale = 1.0387500000000007 Pressure = -4209.699880 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 3490.923320 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 4398.107330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 1795.894037 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 2 | 2 | 4 2400 | 1 | 3 | 4 2600 | 1 | 3 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2220.02 K Uncertainty = 10178.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2220.0233518183004 10189.960940592327 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 2 2 4 2400 1 3 4 2600 1 3 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 2200.0000000000000 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 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 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: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = -2542.063982 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = -4687.153309 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = 3063.625420 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 106.607170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 10674.135180 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -31750.540980 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -10904.805650 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = -2342.591440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 12994.789110 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -21494.355180 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = -10296.468117 New scale = 1.0450000000000008 ============================== Iteration 4 Current scale = 1.0450000000000008 Pressure = 5308.285702 Step reduced to 0.0025 New scale = 1.0475000000000008 ============================== Iteration 5 Current scale = 1.0475000000000008 Pressure = 167.971150 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 2 | 2 | 4 2400 | 1 | 3 | 4 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2189.47 K Uncertainty = 198.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2188.9937581129307 197.53806762725543 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 3 1 4 2000 3 1 4 2200 2 2 4 2400 1 3 4 2600 1 3 4 2800 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 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 2200.0000000000000 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 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = 304.664140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = -656.124610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = 4600.635160 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.out Collected 31 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 2 | 2 | 4 2400 | 1 | 3 | 4 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2207.19 K Uncertainty = 137.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2207.9823939870193 137.68634595045543 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 3 1 4 2200 2 2 4 2400 1 3 4 2600 1 3 4 2800 0 4 4 current fit 1 2207.9823939870193 137.68634595045543 possibilities: current fit 1 2207.5446570499962 137.34999258969614 possibilities: 500.00000000000000 2 0 2 1 2207.0723672460040 137.41047923885898 1000.0000000000000 2 0 2 1 2208.1068531398209 137.15799273007948 1000.0000000000000 2 0 2 1 2207.3703288233878 137.06253541458571 1500.0000000000000 2 0 2 1 2208.0693153932048 131.99926805575149 1500.0000000000000 2 0 2 1 2208.2803253745869 132.68889655044316 1750.0000000000000 8 0 8 1 2219.7989941773390 117.13977265136124 1750.0000000000000 7 1 8 1 2198.1881494348927 162.11646058206466 1875.0000000000000 6 2 8 1 2202.6780865875317 140.13485443705727 1875.0000000000000 7 1 8 1 2232.5946645360914 116.21714504185800 2000.0000000000000 6 2 8 1 2216.4753133585223 129.13190430456254 2000.0000000000000 5 3 8 1 2175.9332759003132 139.33106598712146 2200.0000000000000 4 4 8 1 2206.9067999683589 126.05377252350173 2200.0000000000000 4 4 8 1 2207.1091765742303 126.60273096363919 2400.0000000000000 2 6 8 1 2188.6623982576352 115.91536610648220 2400.0000000000000 3 5 8 1 2243.4423978786035 145.20497042825895 2600.0000000000000 2 6 8 1 2208.6156277461273 125.97671868305727 2600.0000000000000 1 7 8 1 2164.3344151998053 101.22733932185216 2800.0000000000000 0 8 8 1 2175.2133273257541 104.46783605015611 750.00000000000000 4 0 4 1 2207.9025766785835 136.85457867885447 1250.0000000000000 4 0 4 1 2206.8294590863534 130.18074521241832 1625.0000000000000 4 0 4 1 2212.7192028553000 120.67098384376790 1812.5000000000000 3 1 4 1 2198.7525648901928 149.26574981411426 1937.5000000000000 3 1 4 1 2208.5538177618064 134.78075912364099 2100.0000000000000 2 2 4 1 2189.3812053399761 128.23111324282775 2300.0000000000000 1 3 4 1 2173.9325055887662 112.91077092200457 2500.0000000000000 1 3 4 1 2199.9836872002147 119.94856173824566 2700.0000000000000 0 4 4 1 2171.3733459405707 103.04998079885715 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 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 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 8 MD duplicate(s) at 2600.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 8 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1400 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 3586.429671 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1500 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 2363.689708 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1600 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 1804.877710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1700 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = -892.050038 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.out Collected 35 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 18 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 2 | 2 | 4 2400 | 1 | 3 | 4 2600 | 1 | 7 | 8 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2165.11 K Uncertainty = 101.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2164.8492245092548 101.43088440757981 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 3 1 4 2200 2 2 4 2400 1 3 4 2600 1 7 8 2800 0 4 4 current fit 1 2164.8492245092548 101.43088440757981 possibilities: current fit 1 2165.1422796732750 101.50960527791285 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 -8.108356 0.129875 1008.489069 10.696117 -1167.492766 -0.00000017 down 2.080e-08 Pm (6) 1500/1 -7.921705 0.192117 1491.805065 11.251513 4609.168161 -0.00000263 down 4.660e-07 1750/1 -7.876963 0.226854 1761.544550 11.365242 2421.837471 -0.00000524 down 1.210e-06 P1 (1) 1750/2 -7.894978 0.226654 1759.992130 11.337705 6323.929765 -0.00000769 down 1.100e-07 P1 (1) 1750/3 -7.878728 0.226971 1762.452555 11.384012 5331.607235 -0.00000595 down 8.550e-07 P1 (1) 1750/4 -7.885239 0.227163 1763.941420 11.349941 6000.724750 -0.00000657 down 1.840e-06 P1 (1) 1875/1 -7.858107 0.241658 1876.497975 11.445541 9425.555844 -0.00000507 down 2.870e-06 P1 (1) 1875/2 -7.842696 0.241714 1876.932475 11.500255 9147.318115 -0.00000392 down 1.250e-06 P1 (1) 1875/3 -7.835869 0.243438 1890.323295 11.498762 3128.951963 -0.00000302 down 3.040e-06 P1 (1) 1875/4 -7.851334 0.240987 1871.287645 11.440103 7437.827072 -0.00000539 down 7.250e-07 P1 (1) 2000/1 -7.859174 0.262847 2041.031290 11.451172 -3375.159774 -0.00000870 down 7.600e-07 P1 (1) 2000/2 -7.825508 0.256927 1995.066135 11.562611 8539.721215 -0.00000350 down 1.080e-06 P1 (1) 2000/3 -7.853972 0.257243 1997.514650 11.415142 7118.611558 -0.00000596 down 3.280e-07 P1 (1) 2000/4 -7.804676 0.259527 2015.250365 11.613497 9408.368349 -0.00000283 down 4.340e-06 P1 (1) 2200/1 -7.799210 0.281580 2186.493545 11.561088 5933.364131 -0.00000713 down 1.270e-06 P1 (1) 2200/2 -7.782619 0.279912 2173.546895 11.634607 5658.113467 -0.00000131 down 5.230e-06 P1 (1) 2200/3 -7.816961 0.284889 2212.188945 11.511825 7916.375348 -0.00000676 down 6.540e-06 P1 (1) 2200/4 -7.775491 0.281890 2188.899285 11.636175 13876.714025 -0.00000174 down 2.670e-06 P1 (1) 2400/1 -7.761327 0.308995 2399.373780 11.680655 7987.658884 -0.00000348 down 4.890e-06 P1 (1) 2400/2 -7.756506 0.315850 2452.602015 11.709426 3657.440802 -0.00000446 down 4.300e-06 P1 (1) 2400/3 -7.759804 0.309212 2401.064490 11.686544 5118.002870 -0.00000321 down 4.050e-06 P1 (1) 2400/4 -7.745748 0.306497 2379.975110 11.765121 -583.221532 -0.00000454 down 2.890e-06 P1 (1) 2600/1 -7.708041 0.336255 2611.051425 11.865210 -921.145955 -0.00000509 down 4.740e-06 P1 (1) 2600/2 -7.698247 0.341275 2650.035165 11.960062 -5726.748740 -0.00000543 down 1.110e-06 P1 (1) 2600/3 -7.653429 0.338725 2630.231090 11.998038 8304.577836 0.00000452 up 1.400e-05 P1 (1) 2600/4 -7.711045 0.334222 2595.268755 11.819309 4916.398050 -0.00000055 down 8.230e-06 P1 (1) 2600/5 -7.714477 0.338669 2629.797515 11.825343 2224.342628 -0.00000372 down 4.390e-06 P1 (1) 2600/6 -7.685765 0.331838 2576.753250 11.961830 -2575.562521 -0.00000209 down 7.890e-06 P1 (1) 2600/7 -7.663038 0.333820 2592.143585 11.983249 6064.420069 0.00000458 up 1.200e-05 P1 (1) 2600/8 -7.704438 0.336369 2611.938680 11.858133 4081.824081 -0.00000243 down 9.990e-06 P1 (1) 2800/1 -7.620248 0.362600 2815.627090 12.168695 -3236.105851 -0.00000019 down 2.450e-05 P1 (1) 2800/2 -7.606961 0.359918 2794.794580 12.187737 2815.918489 0.00000511 up 1.700e-05 P1 (1) 2800/3 -7.589338 0.357407 2775.297065 12.222262 -2715.201529 0.00000769 up 1.480e-05 P1 (1) 2800/4 -7.651530 0.362851 2817.572290 12.016051 -56.819673 -0.00000211 down 2.340e-05 P1 (1) 500/1 -8.167792 0.064233 498.775639 10.532543 -892.505255 0.00000023 up 3.690e-09 Pm (6) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/summary.out Collected 35 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 18 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 2 | 2 | 4 2400 | 1 | 3 | 4 2600 | 1 | 7 | 8 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2165.01 K Uncertainty = 101.18 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/7ffc98cd-69f0-4b05-890d-4ff27de30e41/ZrB2/Dir_lammps/cost_table.out Collected 109 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 35 Total log files (incl. subruns) = 109 Total wall time = 29:08:11 Total seconds = 104891 Total GPU hours = 29.14 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2165.005985349443 STD_LMP = 101.17771699936837 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.82325748 PBE_energy_eV_per_atom = -7.61667932 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.80265938 PBE_energy_eV_per_atom = -7.58912310 DH_LMP_raw_PBE = 0.02059810 eV/atom DH_LMP_PBE = 0.00772278 eV/atom DH_PBE = 0.01468090 eV/atom Cp_solid_PBE = 2.31792180e-04 eV/atom/K Cp_liquid_PBE = 2.51032455e-04 eV/atom/K Cp_avg_PBE = 2.41412318e-04 eV/atom/K DeltaT_PBE = 53.33 K DH_raw_PBE = 0.02755622 eV/atom MT_PBE = 4115.64876714 K