======================================================================================================= 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: 2.1450193600000000 6.4937298099999996 9.6240447400000004 3.1972634900000001 -6.5256134899999996 7.2307328700000006 10.687448750000000 1.5941839999999999E-002 -2.5541484800000003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.806 10.251 10.988 82.041 90.686 73.650 In UNIT-cell, number of atoms: 2 30 total: 32 Inverse Matrix is: 1.3115265946220752E-002 1.3263644054843014E-002 8.6967447282767354E-002 6.7702870524318989E-002 -8.5840677749560848E-002 1.2091875240411207E-002 5.5301421228375072E-002 5.4963937618928788E-002 -2.7542289752361910E-002 In SUPER-cell, number of atoms: 10 150 total: 160 POSCAR_STRCT atoms = 160 Accepted radius = 11 with 160 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps ['Na', 'B'] elements: ['Na', 'B'] counts: [10, 150] 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 = -3866.412600 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 = 52110.987200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -815.711490 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 41936.826900 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 14647.803100 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = -17999.654570 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = -7701.084530 New scale = 1.0200000000000002 ============================== Iteration 5 Current scale = 1.0200000000000002 Pressure = 14879.169030 Step reduced to 0.0025 New scale = 1.0225000000000002 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 29400.348700 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = 1332.270481 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7256.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7266.2852817861803 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === 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: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -5199.656950 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -9367.763910 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = 14655.579000 Step reduced to 0.0025 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = 8269.489270 New scale = 1.0275000000000003 ============================== Iteration 5 Current scale = 1.0275000000000003 Pressure = 8738.828460 New scale = 1.0300000000000002 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/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 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6957.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6962.8749988006011 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === 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: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -3075.672682 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/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 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1919.14 K Uncertainty = 6702.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1919.1443015000000 6705.0283995877180 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 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 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -3936.367841 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -3393.089800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -2869.361555 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 3714.811750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 3763.176065 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 7117.174180 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = -14322.539110 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -4411.625690 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 1 | 3 | 4 2000 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1832.60 K Uncertainty = 6921.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1832.6039269999999 6919.8820031791092 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 3 4 2000 1 3 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: 1 MD duplicate(s) at 2200.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -9025.988490 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 14821.732900 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 5418.662390 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = 4029.747255 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 898.717410 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -2974.893070 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 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -6273.312438 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 5367.097630 Step reduced to 0.0025 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -3495.026100 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 2 | 2 | 4 1875 | 1 | 3 | 4 2000 | 1 | 3 | 4 2200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1753.63 K Uncertainty = 7889.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1753.6256464999999 7880.9625910356017 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 2 2 4 1875 1 3 4 2000 1 3 4 2200 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 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: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -14524.171660 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 7350.253960 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = -1142.788530 Converged! Now running full trajectory... Completed! ============================== 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 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 3144.001160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 14285.743600 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -8673.729749 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -6080.106410 New scale = 1.0350000000000006 ============================== Iteration 4 Current scale = 1.0350000000000006 Pressure = 15558.455100 Step reduced to 0.0025 New scale = 1.0375000000000005 ============================== Iteration 5 Current scale = 1.0375000000000005 Pressure = 4494.500700 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps ['Na', 'B'] elements: ['Na', 'B'] counts: [10, 150] 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/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 1 | 0 | 1 1750 | 2 | 2 | 4 1875 | 1 | 3 | 4 2000 | 1 | 3 | 4 2200 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1785.26 K Uncertainty = 7865.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1785.2645398000002 7828.9247297732791 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 2 2 4 1875 1 3 4 2000 1 3 4 2200 0 2 2 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 1687.124575 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -5567.169913 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 15421.691590 Step reduced to 0.0025 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -2816.804213 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 2219.477316 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 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 Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -1255.844640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -2257.312937 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/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 1625 | 4 | 0 | 4 1750 | 2 | 2 | 4 1875 | 1 | 3 | 4 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1798.00 K Uncertainty = 83.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1798.2731043925526 84.003523668139394 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 2 2 4 1875 1 3 4 2000 1 3 4 2200 0 4 4 current fit 1 1798.2731043925526 84.003523668139394 possibilities: current fit 1 1798.6778714960083 83.188097518671526 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 -6.130892 0.129294 1003.400456 8.279736 6929.592422 -0.00000175 down 2.250e-07 1500/1 -6.139283 0.193260 1499.811050 8.191095 13468.972940 -0.00001452 down 1.940e-07 1625/1 -6.036642 0.211489 1641.279260 8.472613 -5351.053772 -0.00000679 down 1.700e-06 1625/2 -6.032531 0.212682 1650.535355 8.539214 -9765.051298 -0.00000890 down 5.520e-07 1625/3 -6.109489 0.210211 1631.359775 8.299233 1678.227611 -0.00001836 down 1.700e-06 1625/4 -6.078702 0.211736 1643.195950 8.270641 8396.109647 -0.00000891 down 1.730e-06 1750/1 -6.079121 0.224914 1745.467215 8.248286 13761.034870 -0.00000897 down 2.200e-06 1750/2 -5.987956 0.223646 1735.624145 8.519627 -2962.844899 -0.00000997 down 4.080e-06 1750/3 -6.013970 0.226145 1755.016755 8.522922 -4049.321150 -0.00000642 down 4.340e-06 1750/4 -6.096095 0.225418 1749.376530 8.313556 4861.313856 -0.00002268 down 1.800e-08 1875/1 -6.080948 0.246973 1916.653925 8.445728 -18129.676430 -0.00002490 down 5.360e-07 1875/2 -5.906105 0.244190 1895.057260 8.780428 -164.683140 -0.00000332 down 9.390e-06 1875/3 -5.958122 0.246518 1913.122805 8.684054 -2776.285272 -0.00001140 down 7.200e-06 1875/4 -5.994778 0.246221 1910.823145 8.605698 -15519.009705 -0.00000883 down 5.210e-06 2000/1 -5.943307 0.260485 2021.515905 8.637966 6389.596972 -0.00000878 down 3.110e-06 2000/2 -5.931390 0.259297 2012.295970 8.719126 -6636.391416 -0.00000573 down 1.670e-06 2000/3 -5.853677 0.256217 1988.394335 8.854236 -2452.571968 0.00000107 up 3.330e-05 2000/4 -5.854437 0.258395 2005.295270 8.949298 -3283.328124 -0.00000356 down 2.980e-05 2200/1 -5.817702 0.280809 2179.244260 8.930077 5470.112024 0.00000408 up 3.420e-05 2200/2 -5.804349 0.281192 2182.213115 9.022682 642.102220 0.00000620 up 4.100e-05 2200/3 -5.755649 0.283433 2199.608940 9.126822 245.508112 0.00000824 up 5.590e-05 2200/4 -5.759488 0.280536 2177.122730 9.034019 4161.739219 0.00000952 up 3.450e-05 500/1 -6.308872 0.064180 498.072738 7.939851 -2522.815195 0.00000004 up 7.650e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/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 1625 | 4 | 0 | 4 1750 | 2 | 2 | 4 1875 | 1 | 3 | 4 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1798.34 K Uncertainty = 83.30 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/dcf93201-2b48-44a8-aaa4-57a4dd30bfa4/Na2B30/Dir_lammps/cost_table.out Collected 67 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 67 Total wall time = 42:24:26 Total seconds = 152666 Total GPU hours = 42.41 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1798.341634904486 STD_LMP = 83.29876781283971 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.08747018 PBE_energy_eV_per_atom = -6.10211576 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.98705562 PBE_energy_eV_per_atom = -6.00140626 DH_LMP_raw_PBE = 0.10041455 eV/atom DH_LMP_PBE = 0.06542669 eV/atom DH_PBE = 0.06572164 eV/atom Cp_solid_PBE = 1.81418533e-04 eV/atom/K Cp_liquid_PBE = 5.35866824e-04 eV/atom/K Cp_avg_PBE = 2.72127799e-04 eV/atom/K DeltaT_PBE = 128.57 K DH_raw_PBE = 0.10070950 eV/atom MT_PBE = 1806.44867132 K