LAMMPS (27 May 2021) # ---------- Initialize Simulation --------------------- clear units metal dimension 3 boundary p p p atom_style atomic read_data Ni_Mo.data Reading data file ... orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.7209005 5.7209005 3.5556620) 2 by 2 by 1 MPI processor grid reading atoms ... 10 atoms read_data CPU = 0.000 seconds #change_box all x scale 0.9 y scale 0.9 z scale 0.9 pair_style mliap model linear Ni_Mo.mliap.model descriptor so3 Ni_Mo.mliap.descriptor Reading potential file Ni_Mo.mliap.descriptor with DATE: 2014-09-05 SO3 keyword rcutfac 4.1 SO3 keyword nmax 3 SO3 keyword lmax 2 SO3 keyword alpha 2.0 SO3 keyword nelems 2 SO3 keyword elems Mo SO3 keyword radelems 0.5 SO3 keyword welems 42 pair_coeff * * Mo Ni variable e equal pe variable N equal count(all) thermo_style custom pe pxx pyy pzz pxy pxz pyz thermo 1 # dump 1 all custom 1 dump.myforce.* id type fx fy fz velocity all create 300.0 4928459 loop geom fix 1 all nve run 3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair mliap, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 17.23 | 17.23 | 17.23 Mbytes PotEng Pxx Pyy Pzz Pxy Pxz Pyz -60.509577 -38.702887 -342.91582 1831.0743 -819.59439 427.87407 446.40498 -60.509344 -29.050171 -342.67124 1839.4215 -832.92479 439.72661 448.55829 -60.509056 -9.4119072 -335.83361 1856.2802 -846.04664 451.4663 450.35456 -60.508714 20.205972 -322.43019 1881.6 -858.97774 463.10122 451.79916 Loop time of 0.00191921 on 4 procs for 3 steps with 10 atoms Performance: 135.056 ns/day, 0.178 hours/ns, 1563.143 timesteps/s 100.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0012183 | 0.0015162 | 0.0018141 | 0.8 | 79.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.3883e-05 | 0.00035822 | 0.00065947 | 0.0 | 18.67 Output | 3.4094e-05 | 3.8326e-05 | 4.6492e-05 | 0.0 | 2.00 Modify | 9.5367e-07 | 1.1325e-06 | 1.4305e-06 | 0.0 | 0.06 Other | | 5.305e-06 | | | 0.28 Nlocal: 2.50000 ave 3 max 2 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 303.500 ave 304 max 303 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 0.00000 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 195.000 ave 234 max 156 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 780 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00