lmp_gpu_double -sf omp -pk omp 8 -in test.in.txt LAMMPS (2 Aug 2023 - Update 1) using 1 OpenMP thread(s) per MPI task set 8 OpenMP thread(s) per MPI task using multi-threaded neighbor list subroutines using 8 OpenMP thread(s) per MPI task using multi-threaded neighbor list subroutines Lattice spacing in x,y,z = 4 4 4 Created orthogonal box = (0 0 0) to (80 40 20) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4 4 4 Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (80 40 20) create_atoms CPU = 0.001 seconds Replication is creating a 20x10x5 = 1000 times larger system... orthogonal box = (0 0 0) to (1600 400 100) 1 by 1 by 1 MPI processor grid 4000000 atoms replicate CPU = 0.128 seconds Reading eam/alloy potential file AlCu.eam.alloy with DATE: 2008-10-01 Last active /omp style is pair_style eam/alloy/omp Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 369 93 24 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eam/alloy/omp, perpetual attributes: half, newton on, omp pair build: half/bin/atomonly/newton/omp stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3469 | 3469 | 3469 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms 0 -13250360 1600 400 100 34044.444 34047.241 34044.819 34041.272 -13250360 100 -13174234 1600 400 100 40199.72 40194.231 40200.587 40204.342 -13174234 200 -13167564 1600 400 100 40679.133 40677.529 40677.565 40682.304 -13167564 300 -13177033 1600 400 100 39792.848 39790.095 39791.517 39796.932 -13177033 400 -13171724 1600 400 100 40292.452 40291.307 40290.053 40295.994 -13171724 500 -13172410 1600 400 100 40241.467 40240.935 40240.005 40243.46 -13172410 Loop time of 277.496 on 8 procs for 500 steps with 4000000 atoms Performance: 0.156 ns/day, 154.165 hours/ns, 1.802 timesteps/s, 7.207 Matom-step/s 738.7% CPU use with 1 MPI tasks x 8 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.51 | 254.51 | 254.51 | 0.0 | 91.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.6622 | 2.6622 | 2.6622 | 0.0 | 0.96 Output | 0.15546 | 0.15546 | 0.15546 | 0.0 | 0.06 Modify | 15.863 | 15.863 | 15.863 | 0.0 | 5.72 Other | | 4.3 | | | 1.55 Nlocal: 4e+06 ave 4e+06 max 4e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 987890 ave 987890 max 987890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3.52e+08 ave 3.52e+08 max 3.52e+08 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3.52e+08 Ave neighs/atom = 88 Neighbor list builds = 0 Dangerous builds = 0 All done! Total wall time: 0:04:41