mpirun -np 8 lmp_intel -in test.in.txt LAMMPS (2 Aug 2023 - Update 1) using 1 OpenMP thread(s) per MPI task using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4 4 4 Created orthogonal box = (0 0 0) to (80 40 20) 4 by 2 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 = 0.000 seconds Replication is creating a 20x10x5 = 1000 times larger system... orthogonal box = (0 0 0) to (1600 400 100) 4 by 2 by 1 MPI processor grid 4000000 atoms replicate CPU = 0.065 seconds Reading eam/alloy potential file AlCu.eam.alloy with DATE: 2008-10-01 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, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton 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) = 326.4 | 326.4 | 326.4 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 -13174219 1600 400 100 40201.536 40200.019 40200.152 40204.437 -13174219 200 -13167553 1600 400 100 40680.321 40678.854 40677.107 40685.003 -13167553 300 -13177004 1600 400 100 39795.135 39791.527 39795.416 39798.462 -13177004 400 -13171693 1600 400 100 40295.124 40294.877 40294.216 40296.279 -13171693 500 -13172379 1600 400 100 40243.888 40244.208 40242.252 40245.205 -13172379 Loop time of 250.99 on 8 procs for 500 steps with 4000000 atoms Performance: 0.172 ns/day, 139.439 hours/ns, 1.992 timesteps/s, 7.968 Matom-step/s 100.0% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.34 | 220.58 | 221.93 | 5.0 | 87.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 19.384 | 20.738 | 21.967 | 16.3 | 8.26 Output | 0.057378 | 0.061147 | 0.064124 | 1.0 | 0.02 Modify | 6.0049 | 6.1099 | 6.1634 | 2.1 | 2.43 Other | | 3.503 | | | 1.40 Nlocal: 500000 ave 500000 max 500000 min Histogram: 8 0 0 0 0 0 0 0 0 0 Nghost: 172040 ave 172040 max 172040 min Histogram: 8 0 0 0 0 0 0 0 0 0 Neighs: 4.4e+07 ave 4.4e+07 max 4.4e+07 min Histogram: 8 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: 0:04:12