======================================================================================================= 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: -8.9742068100000001 0.0000000000000000 6.5250820000000003 4.4871019199999997 -7.7718909599999995 6.5250820000000003 4.4871048900000003 7.7718909599999995 6.5250820000000003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.096 11.096 11.096 88.926 88.926 88.926 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -7.4286973855315755E-002 3.7143486927657877E-002 3.7143486927657877E-002 1.4194249091560590E-008 -6.4334414588605865E-002 6.4334400394356769E-002 5.1084926340133847E-002 5.1084926340133854E-002 5.1084926340133854E-002 In SUPER-cell, number of atoms: 54 108 total: 162 POSCAR_STRCT atoms = 162 Accepted radius = 11 with 162 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps ['Al', 'B'] elements: ['Al', 'B'] counts: [54, 108] solid atom IDs: 1:162 liquid atom IDs: 163:324 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 = 4805.293607 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 = 101750.127400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 52355.584500 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 3619.521952 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 109800.768100 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 65002.684100 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 21097.221100 New scale = 1.05 ============================== Iteration 4 Current scale = 1.05 Pressure = 7020.762900 New scale = 1.06 ============================== Iteration 5 Current scale = 1.06 Pressure = -18591.249668 Step reduced to 0.005 New scale = 1.0550000000000002 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 29726.186700 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = 14649.368700 New scale = 1.0750000000000002 ============================== Iteration 3 Current scale = 1.0750000000000002 Pressure = -9483.921130 Step reduced to 0.005 New scale = 1.0700000000000003 ============================== Iteration 4 Current scale = 1.0700000000000003 Pressure = 725.886650 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7598.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7609.7265066598529 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 94155.012800 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 38815.588250 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 5068.537330 New scale = 1.05 ============================== Iteration 4 Current scale = 1.05 Pressure = -11206.169490 Step reduced to 0.005 New scale = 1.0450000000000002 ============================== Iteration 5 Current scale = 1.0450000000000002 Pressure = -6727.817437 New scale = 1.0400000000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7622.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7611.5812077394339 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -5959.774933 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = 12029.443880 Step reduced to 0.0025 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -2487.076802 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1154.40 K Uncertainty = 7388.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7383.3727348550447 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 7693.029740 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = -23458.754570 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = -8355.908580 New scale = 1.0375000000000005 ============================== Iteration 4 Current scale = 1.0375000000000005 Pressure = -1680.236500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 8789.305470 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = -19163.716900 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = -6366.326490 New scale = 1.0375000000000008 ============================== Iteration 4 Current scale = 1.0375000000000008 /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps ['Al', 'B'] elements: ['Al', 'B'] counts: [54, 108] solid atom IDs: 1:162 liquid atom IDs: 163:324 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/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 2 | 0 | 2 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1156.94 K Uncertainty = 7309.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1156.9448090000001 7322.3844983718591 500 1 0 1 1000 1 0 1 1125 2 0 2 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -78.994946 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 3928.069470 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 10794.403900 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = -10523.175923 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = -9251.175876 New scale = 1.0400000000000005 ============================== Iteration 4 Current scale = 1.0400000000000005 Pressure = 12619.728990 Step reduced to 0.0025 New scale = 1.0425000000000004 ============================== Iteration 5 Current scale = 1.0425000000000004 Pressure = 12110.136480 New scale = 1.0450000000000004 Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 3284.752062 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 2566.811850 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 3 | 1 | 4 1250 | 3 | 1 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1307.23 K Uncertainty = 7021.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1307.2292459999999 7019.6893577955980 500 1 0 1 1000 1 0 1 1125 3 1 4 1250 3 1 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 1675.797340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps ['Al', 'B'] elements: ['Al', 'B'] counts: [54, 108] solid atom IDs: 1:162 liquid atom IDs: 163:324 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/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 2 | 0 | 2 1125 | 3 | 1 | 4 1250 | 3 | 1 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1301.40 K Uncertainty = 7019.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1301.3987040000000 7006.0589192724738 500 1 0 1 1000 2 0 2 1125 3 1 4 1250 3 1 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 16003.542900 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -30094.065863 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -15163.497580 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = -2702.445901 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -598.410340 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 1193.136410 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 3 | 1 | 4 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.02 K Uncertainty = 7049.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.0211009239999 7035.1270883823390 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 3 1 4 1375 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 7228.075420 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -11302.753055 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -2539.086980 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 2178.221349 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -3054.910321 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps ['Al', 'B'] elements: ['Al', 'B'] counts: [54, 108] solid atom IDs: 1:162 liquid atom IDs: 163:324 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/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 3 | 1 | 4 1375 | 0 | 3 | 3 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1419.79 K Uncertainty = 452.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1419.1615940861896 456.41668914223686 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 3 1 4 1375 0 3 3 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -4622.543203 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 3 | 1 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1271.62 K Uncertainty = 100.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1271.3943443453268 100.73302750384370 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 3 1 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1271.3943443453268 100.73302750384370 possibilities: current fit 1 1271.6085921237536 100.96168378563719 possibilities: 500.00000000000000 2 0 2 1 1270.7944437618248 99.098454305290971 1000.0000000000000 8 0 8 1 1264.7548014478925 69.003032122095988 1000.0000000000000 7 1 8 1 1216.4972664930001 1903.5924929129974 1125.0000000000000 6 2 8 1 1276.4960884646557 118.60254966261893 1125.0000000000000 7 1 8 1 1275.5847908404835 66.126657095537354 1250.0000000000000 6 2 8 1 1317.2722521698086 140.16405954947621 1250.0000000000000 3 5 8 1 1202.7502401876322 49.875732198211480 1375.0000000000000 0 8 8 1 1231.2960335433406 46.821153025454869 1375.0000000000000 3 5 8 1 1310.5027729550000 2881.2584251935691 1500.0000000000000 0 2 2 1 1254.6874540462657 68.542802832880596 1500.0000000000000 0 2 2 1 1255.1662158171521 68.618523357613256 2000.0000000000000 0 2 2 1 1260.4500903872718 75.928731775216860 750.00000000000000 4 0 4 1 1265.4807070666841 83.197276365694165 1062.5000000000000 3 1 4 1 1317.1916039202856 238.11049857247011 1187.5000000000000 3 1 4 1 1280.1429503734755 96.490551231480424 1312.5000000000000 1 3 4 1 1246.4354023555493 59.331543152168528 1437.5000000000000 0 4 4 1 1237.5632808540588 48.851651537130856 1750.0000000000000 0 4 4 1 1249.0703424486126 57.182382118201460 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 2 MD duplicate(s) at 1500.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = -4771.013184 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 3 | 1 | 4 1375 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1255.06 K Uncertainty = 69.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1255.0113419118061 68.568375604376641 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 3 1 4 1375 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 1255.0113419118061 68.568375604376641 possibilities: current fit 1 1254.9180223986102 68.954336511176777 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 -5.553674 0.129868 1007.810936 9.231955 -9385.784680 0.00000005 up 6.800e-07 1000/2 -5.572844 0.130537 1013.008447 8.985834 9991.530370 -0.00000295 down 8.800e-08 1000/3 -5.562652 0.127805 991.800710 8.999240 5467.421334 -0.00000137 down 1.080e-07 1000/4 -5.558575 0.129232 1002.878420 9.154569 7930.385113 -0.00000124 down 3.980e-07 1125/1 -5.519727 0.142727 1107.604060 9.252463 15520.104860 -0.00000357 down 5.990e-07 1125/2 -5.501933 0.146636 1137.934160 9.456585 2100.486322 -0.00000284 down 1.250e-06 1125/3 -5.487552 0.144239 1119.339090 9.472410 3657.931197 -0.00000199 down 1.680e-06 1125/4 -5.496433 0.147089 1141.450455 9.491830 1215.110313 -0.00000309 down 3.070e-06 1250/1 -5.446457 0.162416 1260.394020 9.864560 -12076.658420 -0.00000160 down 3.450e-06 1250/2 -5.473706 0.160847 1248.222585 9.589078 4391.115539 -0.00000366 down 1.090e-06 1250/3 -5.479465 0.162118 1258.083895 9.574281 11173.009475 -0.00000355 down 2.590e-06 1250/4 -5.447090 0.160153 1242.836160 9.761392 5179.116649 -0.00000095 down 2.830e-07 1375/1 -5.412228 0.176246 1367.719425 9.963947 -1705.437230 -0.00000056 down 4.070e-06 1375/2 -5.409268 0.177506 1377.496055 9.933682 1335.443358 -0.00000056 down 8.570e-06 1375/3 -5.426558 0.178839 1387.838350 9.839336 -4370.941542 -0.00000431 down 9.500e-06 1375/4 -5.418982 0.179352 1391.822205 9.935313 -4931.363990 -0.00000192 down 6.350e-06 1500/1 -5.390153 0.194604 1510.183820 9.975867 9549.022120 -0.00000017 down 1.350e-05 1500/2 -5.390004 0.192101 1490.756240 9.961838 6718.962749 -0.00000128 down 9.200e-06 2000/1 -5.147300 0.255474 1982.554965 11.733751 12008.766951 0.00000986 up 9.360e-05 500/1 -5.682482 0.064085 497.318909 8.580966 -3063.734198 -0.00000001 down 1.780e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 3 | 1 | 4 1375 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1254.72 K Uncertainty = 68.77 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/c7c065b7-1ec2-447e-9da8-f0f31b539e80/AlB2/Dir_lammps/cost_table.out Collected 67 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 20 Total log files (incl. subruns) = 67 Total wall time = 84:59:53 Total seconds = 305993 Total GPU hours = 85.00 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 1254.720831363867 STD_LMP = 68.76522672829786 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.51811630 PBE_energy_eV_per_atom = -5.45644654 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.44061672 PBE_energy_eV_per_atom = -5.37122070 DH_LMP_raw_PBE = 0.07749958 eV/atom DH_LMP_PBE = 0.00884041 eV/atom DH_PBE = 0.01656667 eV/atom Cp_solid_PBE = 2.85044650e-04 eV/atom/K Cp_liquid_PBE = 4.01547057e-04 eV/atom/K Cp_avg_PBE = 3.43295854e-04 eV/atom/K DeltaT_PBE = 200.00 K DH_raw_PBE = 0.08522584 eV/atom MT_PBE = 2351.31042690 K