lmp_gpu_single -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) 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 = 0.000 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 = 0.100 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 1 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 (Single Precision) -------------------------------------------------------------------------- Initializing Device and compiling on process 0...Done. Initializing Device 0 on core 0...Done. Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1027 | 1027 | 1027 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms 0 -13250359 1600 400 100 34044.337 34047.134 34044.711 34041.165 -13250359 100 -13174234 1600 400 100 40199.68 40194.191 40200.546 40204.303 -13174234 200 -13167563 1600 400 100 40679.089 40677.486 40677.52 40682.261 -13167563 300 -13177033 1600 400 100 39792.807 39790.055 39791.475 39796.892 -13177033 400 -13171724 1600 400 100 40292.41 40291.266 40290.011 40295.954 -13171724 500 -13172410 1600 400 100 40241.424 40240.892 40239.962 40243.419 -13172410 Loop time of 63.2947 on 1 procs for 500 steps with 4000000 atoms Performance: 0.683 ns/day, 35.164 hours/ns, 7.900 timesteps/s, 31.598 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.533 | 44.533 | 44.533 | 0.0 | 70.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.4644 | 2.4644 | 2.4644 | 0.0 | 3.89 Output | 0.15181 | 0.15181 | 0.15181 | 0.0 | 0.24 Modify | 9.1752 | 9.1752 | 9.1752 | 0.0 | 14.50 Other | | 6.97 | | | 11.01 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: 0 ave 0 max 0 min Histogram: 1 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): --------------------------------------------------------------------- Data Transfer: 5.9915 s. Neighbor copy: 0.0019 s. Neighbor build: 0.0931 s. Force calc: 31.1169 s. Device Overhead: 0.0580 s. Average split: 1.0000. Lanes / atom: 4. Vector width: 32. Prefetch mode: None. Max Mem / Proc: 5796.89 MB. CPU Neighbor: 0.0402 s. CPU Cast/Pack: 8.1318 s. CPU Driver_Time: 0.0101 s. CPU Idle_Time: 22.6335 s. --------------------------------------------------------------------- Total wall time: 0:01:05