======================================================================================================= 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: -2.6852292300000000 -4.6086452199999997 9.2172904399999993 2.6852292300000000 -9.2172904399999993 -4.6086452199999997 10.740916920000000 0.0000000000000000 4.6086452199999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.649 10.649 11.688 86.498 83.710 93.645 In UNIT-cell, number of atoms: 4 4 total: 8 Inverse Matrix is: -3.2383276916410762E-002 1.6191638458205381E-002 8.0958192291026895E-002 -4.7170327497638470E-002 -8.4906589495749252E-002 9.4340654995276937E-003 7.5472523996221549E-002 -3.7736261998110775E-002 2.8302196498583083E-002 In SUPER-cell, number of atoms: 92 92 total: 184 POSCAR_STRCT atoms = 184 Accepted radius = 11 with 184 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps ['Be', 'O'] elements: ['Be', 'O'] counts: [92, 92] 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 = 29921.599200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -18243.531000 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 5188.691130 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -7052.174030 Step reduced to 0.00125 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = -1029.406436 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 27375.863200 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -19208.559900 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = 4674.958292 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0112500000000002 ============================== Iteration 1 Current scale = 1.0112500000000002 Pressure = 32923.555200 New scale = 1.0212500000000002 ============================== Iteration 2 Current scale = 1.0212500000000002 Pressure = -11337.502650 Step reduced to 0.005 New scale = 1.0162500000000003 ============================== Iteration 3 Current scale = 1.0162500000000003 Pressure = 9581.613070 Step reduced to 0.0025 New scale = 1.0187500000000003 ============================== Iteration 4 Current scale = 1.0187500000000003 Pressure = 211.326335 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = 31057.584000 New scale = 1.0287500000000003 ============================== Iteration 2 Current scale = 1.0287500000000003 Pressure = -11231.047570 Step reduced to 0.005 New scale = 1.0237500000000004 ============================== Iteration 3 Current scale = 1.0237500000000004 Pressure = 9457.890050 Step reduced to 0.0025 New scale = 1.0262500000000003 ============================== Iteration 4 Current scale = 1.0262500000000003 Pressure = -613.892438 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/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 = 6625.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6627.4019828400433 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: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 92861.865300 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = 44506.268500 New scale = 1.0462500000000003 ============================== Iteration 3 Current scale = 1.0462500000000003 Pressure = 30063.003400 New scale = 1.0562500000000004 ============================== Iteration 4 Current scale = 1.0562500000000004 Pressure = 14996.788069 New scale = 1.0662500000000004 ============================== Iteration 5 Current scale = 1.0662500000000004 Pressure = 875.242903 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/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 = 9744.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9740.6390417551902 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: 1.0662500000000004 ============================== Iteration 1 Current scale = 1.0662500000000004 Pressure = 95435.375300 New scale = 1.0762500000000004 ============================== Iteration 2 Current scale = 1.0762500000000004 Pressure = 68369.623300 New scale = 1.0862500000000004 ============================== Iteration 3 Current scale = 1.0862500000000004 Pressure = 56212.526100 New scale = 1.0962500000000004 ============================== Iteration 4 Current scale = 1.0962500000000004 Pressure = 39429.084800 New scale = 1.1062500000000004 ============================== Iteration 5 Current scale = 1.1062500000000004 Pressure = 24064.039500 New scale = 1.1162500000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/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 = 14290.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14257.927812616812 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: 1.0662500000000004 ============================== Iteration 1 Current scale = 1.0662500000000004 Pressure = 66217.778800 New scale = 1.0762500000000004 ============================== Iteration 2 Current scale = 1.0762500000000004 Pressure = 53368.539800 New scale = 1.0862500000000004 ============================== Iteration 3 Current scale = 1.0862500000000004 Pressure = 34883.400600 New scale = 1.0962500000000004 ============================== Iteration 4 Current scale = 1.0962500000000004 Pressure = 25291.150700 New scale = 1.1062500000000004 ============================== Iteration 5 Current scale = 1.1062500000000004 Pressure = 23393.921500 New scale = 1.1162500000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/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 = 14411.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14412.569867507955 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: 1.0662500000000004 ============================== Iteration 1 Current scale = 1.0662500000000004 Pressure = 2496.203120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0662500000000004 ============================== Iteration 1 Current scale = 1.0662500000000004 Pressure = -16348.861860 Step reduced to 0.005 New scale = 1.0612500000000005 ============================== Iteration 2 Current scale = 1.0612500000000005 Pressure = 35101.634600 Step reduced to 0.0025 New scale = 1.0637500000000004 ============================== Iteration 3 Current scale = 1.0637500000000004 Pressure = 45879.670400 New scale = 1.0662500000000004 ============================== Iteration 4 Current scale = 1.0662500000000004 Pressure = -17914.360597 Step reduced to 0.00125 New scale = 1.0650000000000004 ============================== Iteration 5 Current scale = 1.0650000000000004 Pressure = -23240.436720 New scale = 1.0637500000000004 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = 52231.171300 New scale = 1.0737500000000004 ============================== Iteration 2 Current scale = 1.0737500000000004 Pressure = -2980.434889 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: 1.1162500000000004 ============================== Iteration 1 Current scale = 1.1162500000000004 Pressure = 5553.534900 New scale = 1.1262500000000004 ============================== Iteration 2 Current scale = 1.1262500000000004 Pressure = 624.073440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.1262500000000004 ============================== Iteration 1 Current scale = 1.1262500000000004 Pressure = -3146.418500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.1262500000000004 ============================== Iteration 1 Current scale = 1.1262500000000004 Pressure = -320.134200 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/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 = 2872.35 K Uncertainty = 307.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2874.8110540164453 308.48753877446319 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: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 24770.036828 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = -16310.814980 Step reduced to 0.005 New scale = 1.0312500000000004 ============================== Iteration 3 Current scale = 1.0312500000000004 Pressure = 3829.603196 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 /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/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 = 2872.20 K Uncertainty = 184.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2872.0553509541160 185.11379632234139 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: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = 5899.052580 New scale = 1.0412500000000005 ============================== Iteration 2 Current scale = 1.0412500000000005 Pressure = -25468.068420 Step reduced to 0.005 New scale = 1.0362500000000006 ============================== Iteration 3 Current scale = 1.0362500000000006 Pressure = -12643.745090 New scale = 1.0312500000000007 ============================== Iteration 4 Current scale = 1.0312500000000007 Pressure = 4607.194868 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0312500000000007 ============================== Iteration 1 Current scale = 1.0312500000000007 Pressure = 9898.816500 New scale = 1.0412500000000007 ============================== Iteration 2 Current scale = 1.0412500000000007 Pressure = -17887.348140 Step reduced to 0.005 New scale = 1.0362500000000008 ============================== Iteration 3 Current scale = 1.0362500000000008 Pressure = -8098.232390 New scale = 1.0312500000000009 ============================== Iteration 4 Current scale = 1.0312500000000009 Pressure = 7954.481580 Step reduced to 0.0025 New scale = 1.0337500000000008 ============================== Iteration 5 Current scale = 1.0337500000000008 Pressure = 4888.678480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0337500000000008 ============================== Iteration 1 Current scale = 1.0337500000000008 Pressure = 8030.918330 New scale = 1.0437500000000008 ============================== Iteration 2 Current scale = 1.0437500000000008 Pressure = -27900.978480 Step reduced to 0.005 New scale = 1.038750000000001 ============================== Iteration 3 Current scale = 1.038750000000001 Pressure = -15290.304010 New scale = 1.033750000000001 ============================== Iteration 4 Current scale = 1.033750000000001 Pressure = 5068.143440 Step reduced to 0.0025 New scale = 1.036250000000001 ============================== Iteration 5 Current scale = 1.036250000000001 Pressure = -804.972503 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 /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/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 = 2879.65 K Uncertainty = 115.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2878.9871816543996 115.13022848224783 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 2878.9871816543996 115.13022848224783 possibilities: current fit 0 2878.9871816543996 115.13022848224783 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 -6.955300 0.129834 1007.176153 7.554108 894.091328 -0.00000064 down 9.760e-10 P1 (1) 1500/1 -6.874412 0.191200 1483.220785 7.715753 2200.882144 0.00000048 up 2.600e-07 P1 (1) 2000/1 -6.790775 0.260364 2019.753120 7.910761 532.338646 -0.00000036 down 7.180e-08 P1 (1) 2400/1 -6.702405 0.308948 2396.636750 8.119535 -3878.944866 0.00000144 up 1.690e-08 P1 (1) 2400/2 -6.703584 0.307493 2385.355090 8.127335 -5804.542410 0.00000103 up 4.260e-08 P1 (1) 2400/3 -6.707539 0.311234 2414.371405 8.110112 -1792.072069 0.00000055 up 3.610e-08 P1 (1) 2400/4 -6.703258 0.308882 2396.126110 8.108059 -609.634803 -0.00000038 down 1.440e-07 P1 (1) 2800/1 -6.536989 0.361173 2801.770490 8.670970 -16267.678600 -0.00000748 down 2.820e-06 P1 (1) 2800/2 -6.362401 0.360047 2793.030925 9.708101 22256.125282 0.00000463 up 7.870e-05 P1 (1) 2800/3 -6.569727 0.362182 2809.600155 8.565349 -13764.864855 -0.00001103 down 1.130e-07 P1 (1) 2800/4 -6.518361 0.359847 2791.484970 8.746016 -9512.793965 -0.00000774 down 7.230e-07 P1 (1) 3200/1 -6.251412 0.409041 3173.097615 10.629284 11471.665007 0.00000266 up 1.260e-04 P1 (1) 3200/2 -6.249905 0.412171 3197.379485 10.745446 10153.358201 -0.00000077 down 1.220e-04 P1 (1) 3200/3 -6.258785 0.411154 3189.495410 10.750202 11659.519340 0.00000120 up 1.240e-04 P1 (1) 3200/4 -6.252391 0.406648 3154.535000 10.762157 1877.884424 0.00000023 up 1.390e-04 P1 (1) 3600/1 -6.181054 0.466247 3616.874555 10.736749 9128.776863 0.00000368 up 2.360e-04 P1 (1) 500/1 -7.025364 0.064293 498.747943 7.430672 -1039.414835 0.00000022 up 1.020e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/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 = 2879.26 K Uncertainty = 115.54 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/f9389a57-2337-4dde-b7e0-242fe9816a0f/Be4O4/Dir_lammps/cost_table.out Collected 77 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 77 Total wall time = 34:29:34 Total seconds = 124174 Total GPU hours = 34.49 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2879.257042279419 STD_LMP = 115.54325158783324 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.63738389 PBE_energy_eV_per_atom = -6.63495166 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.26915408 PBE_energy_eV_per_atom = -6.26888735 DH_LMP_raw_PBE = 0.36822981 eV/atom DH_LMP_PBE = 0.25415543 eV/atom DH_PBE = 0.25198992 eV/atom Cp_solid_PBE = 1.97582686e-04 eV/atom/K Cp_liquid_PBE = 2.18313519e-04 eV/atom/K Cp_avg_PBE = 2.07948102e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.36606431 eV/atom MT_PBE = 2854.72464277 K