mpirun -np 8 lmp_intel -sf 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 = 0.002 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 = 0.056 seconds Reading eam/alloy potential file AlCu.eam.alloy with DATE: 2008-10-01 ---------------------------------------------------------- Using INTEL Package without Coprocessor. Compiler: Intel LLVM C++ 202302.0 / Intel(R) oneAPI DPC++/C++ Compiler 2023.2.0 (2023.2.0.20230622) SIMD compiler directives: Enabled Precision: mixed ---------------------------------------------------------- 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/intel, perpetual attributes: half, newton on, intel pair build: half/bin/newton/intel stencil: half/bin/3d bin: intel Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4391 | 4391 | 4391 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms 0 -13250358 1600 400 100 34044.49 34047.287 34044.865 34041.319 -13250358 100 -13174219 1600 400 100 40201.502 40199.985 40200.118 40204.402 -13174219 200 -13167553 1600 400 100 40680.281 40678.813 40677.066 40684.964 -13167553 300 -13177003 1600 400 100 39795.096 39791.487 39795.377 39798.424 -13177003 400 -13171693 1600 400 100 40295.089 40294.842 40294.181 40296.244 -13171693 500 -13172379 1600 400 100 40243.85 40244.17 40242.215 40245.165 -13172379 Loop time of 183.178 on 8 procs for 500 steps with 4000000 atoms Performance: 0.236 ns/day, 101.766 hours/ns, 2.730 timesteps/s, 10.918 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 | 156.37 | 156.64 | 157 | 1.5 | 85.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 17.348 | 17.679 | 17.943 | 4.4 | 9.65 Output | 0.057549 | 0.059116 | 0.061501 | 0.5 | 0.03 Modify | 5.5201 | 5.5786 | 5.7015 | 2.3 | 3.05 Other | | 3.22 | | | 1.76 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: 0:03:04