mpirun -np 8 lmp_gpu_double -sf gpu -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 = 0.001 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 = 0.106 seconds Reading eam/alloy potential file AlCu.eam.alloy with DATE: 2008-10-01 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - GPU package (short-range, long-range and three-body potentials): doi:10.1016/j.cpc.2010.12.021, doi:10.1016/j.cpc.2011.10.012, doi:10.1016/j.cpc.2013.08.002, doi:10.1016/j.commatsci.2014.10.068, doi:10.1016/j.cpc.2016.10.020, doi:10.3233/APC200086 The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE -------------------------------------------------------------------------- - Using acceleration for eam/alloy: - with 8 proc(s) per device. - with 1 thread(s) per proc. - Horizontal vector operations: ENABLED - Shared memory system: No -------------------------------------------------------------------------- Device 0: NVIDIA GeForce RTX 2060 SUPER, 34 CUs, 7/8 GB, 1.7 GHZ (Double Precision) -------------------------------------------------------------------------- Initializing Device and compiling on process 0...Done. Initializing Device 0 on core 0...Done. Initializing Device 0 on core 1...Done. Initializing Device 0 on core 2...Done. Initializing Device 0 on core 3...Done. Initializing Device 0 on core 4...Done. Initializing Device 0 on core 5...Done. Initializing Device 0 on core 6...Done. Initializing Device 0 on core 7...Done. Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 164.4 | 164.4 | 164.4 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms 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 333.656 on 8 procs for 500 steps with 4000000 atoms Performance: 0.129 ns/day, 185.365 hours/ns, 1.499 timesteps/s, 5.994 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 | 322.95 | 323.5 | 323.62 | 1.2 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0684 | 2.1086 | 2.1441 | 1.6 | 0.63 Output | 0.057673 | 0.077925 | 0.13529 | 8.1 | 0.02 Modify | 3.5607 | 3.7915 | 3.9749 | 6.1 | 1.14 Other | | 4.176 | | | 1.25 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: 0 ave 0 max 0 min Histogram: 8 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 All done! --------------------------------------------------------------------- Device Time Info (average): --------------------------------------------------------------------- Average split: 1.0000. Lanes / atom: 4. Vector width: 32. Prefetch mode: None. Max Mem / Proc: 761.04 MB. CPU Neighbor: 0.0752 s. CPU Cast/Pack: 3.8837 s. CPU Driver_Time: 0.2675 s. CPU Idle_Time: 191.6068 s. --------------------------------------------------------------------- Total wall time: 0:05:37