LAMMPS (2 Jun 2020) using 1 OpenMP thread(s) per MPI task units metal atom_style atomic atom_modify map array # Box and atom positions: boundary p p p # Defining lattice and creating simulation # box with atoms inside lattice fcc 4.05 Lattice spacing in x,y,z = 4.05 4.05 4.05 region simbox prism 0 5 0 5 0 5 0 0 0 units lattice create_box 2 simbox Created triclinic box = (0.0 0.0 0.0) to (20.25 20.25 20.25) with tilt (0.0 0.0 0.0) 1 by 1 by 1 MPI processor grid create_atoms 2 box Created 500 atoms create_atoms CPU = 0.000 seconds # Atomic mass: mass 1 58.69 mass 2 26.98154 # Potential, Al fcc crystal pair_style eam/alloy pair_coeff * * NiAlH_jea.eam.alloy Ni Al Reading potential file NiAlH_jea.eam.alloy with DATE: 2007-11-30 neigh_modify delay 5 thermo 100 thermo_style custom step temp pxx pyy pzz pxy pxz pyz compute cna all cna/atom 2.8 fix 1 all npt/cauchy temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none alpha 0.001 continue no Using fix npt/cauchy with alpha=0.001000 this is NOT a continuation run # dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna timestep 0.002 variable px equal pxx variable py equal pyy variable pz equal pzz variable sxy equal pxy variable sxz equal pxz variable syz equal pyz variable t equal temp fix avg all ave/time 1 100 100 v_t v_px v_py v_pz v_sxy v_sxz v_syz file avg.txt variable lx equal lx variable ly equal ly variable lz equal ly variable xy equal xy variable xz equal xz variable yz equal yz fix box all ave/time 1 100 100 v_lx v_ly v_lz v_xy v_xz v_yz file box.txt velocity all create 1200 4928459 rot yes dist gaussian run 1000 Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 6 6 6 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/newton/tri bin: standard (2) compute cna/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.04 | 4.04 | 4.04 Mbytes Step Temp Pxx Pyy Pzz Pxy Pxz Pyz 0 1200 9859.2374 9729.7389 10279.526 -110.10907 -391.60768 295.10918 100 461.95579 11262.405 9918.4702 7373.1896 1389.9833 -165.54737 -128.04989 200 452.7497 4758.0631 6285.2022 9593.9725 389.15901 835.71435 -1853.9679 300 451.50974 7980.6036 7524.3514 9584.5276 297.33672 -154.88768 -1927.573 400 461.52812 5074.9544 4877.0864 2689.9029 389.66084 224.44814 563.12739 500 458.17416 7672.6668 5358.5073 4670.0236 -1251.047 1175.8268 -373.96822 600 461.28593 3629.8562 7265.1611 6970.1746 523.3139 1295.8252 -121.17116 700 466.86592 5224.2421 4121.434 4368.4226 230.85768 -65.765274 -1271.8354 800 491.38828 -233.79818 2799.6028 5023.998 919.08469 -411.66796 422.33219 900 473.16465 6486.5426 4028.6955 2503.9771 451.96928 1309.8322 -557.83472 1000 472.85932 4303.6923 4674.969 5268.2263 94.551283 1425.2222 -1352.0883 Loop time of 0.667831 on 1 procs for 1000 steps with 500 atoms Performance: 258.748 ns/day, 0.093 hours/ns, 1497.385 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60535 | 0.60535 | 0.60535 | 0.0 | 90.64 Neigh | 0.031207 | 0.031207 | 0.031207 | 0.0 | 4.67 Comm | 0.0072828 | 0.0072828 | 0.0072828 | 0.0 | 1.09 Output | 0.00013593 | 0.00013593 | 0.00013593 | 0.0 | 0.02 Modify | 0.021677 | 0.021677 | 0.021677 | 0.0 | 3.25 Other | | 0.002176 | | | 0.33 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2017 ave 2017 max 2017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24689 ave 24689 max 24689 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24689 Ave neighs/atom = 49.378 Neighbor list builds = 34 Dangerous builds = 0 fix 1 all npt/cauchy temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none alpha 0.001 continue yes Using fix npt/cauchy with alpha=0.001000 this is a continuation run run 1000 Per MPI rank memory allocation (min/avg/max) = 4.056 | 4.056 | 4.056 Mbytes Step Temp Pxx Pyy Pzz Pxy Pxz Pyz 1000 472.85932 4303.6923 4674.969 5268.2263 94.551283 1425.2222 -1352.0883 1100 471.04772 5593.1614 5874.9866 3608.9922 -1861.938 459.86813 -813.36883 1200 473.34727 2337.4765 2050.4694 4330.2198 -3590.2197 -1285.2197 748.05138 1300 465.46146 4909.5722 2880.9183 4995.0092 -2860.6934 -895.40937 -382.07529 1400 508.53262 92.575576 3722.114 557.50955 -3121.7616 349.61453 194.50883 1500 498.3458 -5755.2341 -3798.1481 -1445.2041 -3218.0889 1733.9101 -555.96313 1600 546.45888 -257.8015 407.74313 -39.808565 -3578.1152 1438.3545 -1710.3112 1700 570.72803 -2951.9777 -622.89115 1138.4111 -4573.8049 -984.65144 2906.3201 1800 650.7567 6086.093 1111.3418 1726.5919 -3504.6481 1140.9639 414.77939 1900 690.31291 2762.9298 -609.22637 289.53512 -3788.5686 -1307.3139 759.83909 2000 724.0376 -676.49959 522.5367 -468.29812 -6602.9226 -1712.1389 46.769914 Loop time of 0.665662 on 1 procs for 1000 steps with 500 atoms Performance: 259.591 ns/day, 0.092 hours/ns, 1502.265 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56182 | 0.56182 | 0.56182 | 0.0 | 84.40 Neigh | 0.069662 | 0.069662 | 0.069662 | 0.0 | 10.47 Comm | 0.0090612 | 0.0090612 | 0.0090612 | 0.0 | 1.36 Output | 0.00015483 | 0.00015483 | 0.00015483 | 0.0 | 0.02 Modify | 0.02264 | 0.02264 | 0.02264 | 0.0 | 3.40 Other | | 0.00232 | | | 0.35 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2044 ave 2044 max 2044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23800 ave 23800 max 23800 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23800 Ave neighs/atom = 47.6 Neighbor list builds = 77 Dangerous builds = 0 Total wall time: 0:00:01