Loading lammps/22Jul2025/intel/cpu-slurm Loading requirement: PrgEnv-intel/2025.3-slurm LAMMPS (22 Jul 2025 - Update 4) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 Created orthogonal box = (0 0 0) to (134.3677 67.183848 67.183848) 4 by 2 by 2 MPI processor grid Created 512000 atoms using lattice units in orthogonal box = (0 0 0) to (134.3677 67.183848 67.183848) create_atoms CPU = 0.004 seconds Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 20 steps, delay = 0 steps, check = no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 96 48 48 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : lj Current step : 0 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 14.13 | 14.24 | 14.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7733681 0 -4.6133723 -5.0196716 10 1.1253136 -6.3000032 0 -4.6120361 -2.560464 Loop time of 0.128838 on 16 procs for 10 steps with 512000 atoms Performance: 33530.443 tau/day, 77.617 timesteps/s, 39.740 Matom-step/s 99.2% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11277 | 0.11592 | 0.11871 | 0.5 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046832 | 0.00752 | 0.01088 | 1.9 | 5.84 Output | 0.00017132 | 0.00027287 | 0.00058691 | 0.0 | 0.21 Modify | 0.0036628 | 0.0039056 | 0.0041557 | 0.2 | 3.03 Other | | 0.001217 | | | 0.94 Nlocal: 32000 ave 32800 max 31200 min Histogram: 4 0 0 0 0 8 0 0 0 4 Nghost: 19911 ave 20711 max 19111 min Histogram: 4 0 0 0 0 8 0 0 0 4 Neighs: 1.248e+06 ave 1.27856e+06 max 1.21744e+06 min Histogram: 4 0 0 0 4 4 0 0 0 4 Total # of neighbors = 19968000 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds not checked Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : lj Current step : 10 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 14.13 | 14.25 | 14.56 Mbytes Step Temp E_pair E_mol TotEng Press 10 1.1253136 -6.3000032 0 -4.6120361 -2.560464 800 0.71226738 -5.6893538 0 -4.6209548 0.63531165 Loop time of 12.8092 on 16 procs for 790 steps with 512000 atoms Performance: 26643.269 tau/day, 61.674 timesteps/s, 31.577 Matom-step/s 99.5% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.286 | 10.406 | 10.548 | 3.0 | 81.24 Neigh | 1.3746 | 1.3823 | 1.391 | 0.5 | 10.79 Comm | 0.44621 | 0.60758 | 0.74095 | 14.1 | 4.74 Output | 0.00017767 | 0.00024751 | 0.0003868 | 0.0 | 0.00 Modify | 0.29258 | 0.31621 | 0.33124 | 1.8 | 2.47 Other | | 0.09703 | | | 0.76 Nlocal: 32000 ave 32079 max 31899 min Histogram: 1 0 0 4 2 4 0 0 2 3 Nghost: 19053.7 ave 19217 max 18931 min Histogram: 2 2 1 4 1 1 1 3 0 1 Neighs: 1.1991e+06 ave 1.20716e+06 max 1.19176e+06 min Histogram: 2 1 1 4 1 2 0 3 0 2 Total # of neighbors = 19185640 Ave neighs/atom = 37.471953 Neighbor list builds = 39 Dangerous builds not checked Total wall time: 0:00:13 ------------------------------------------------------------ Resource usage summary: Job ID : 364974 Job name : lmp_parallel_slurm User / Account : aavasar / machinelearning_cpu Partition / QOS : compute_partners / short Submitted : 2026-06-25T00:34:46 Started : 2026-06-25T00:35:15 Wait time : 29 sec Elapsed (wall) : 00:00:15 Nodes : 1 (c020n01) CPUs allocated : 16 Tasks : 16 CPU time (total) : 215.73 sec (user 210.46, sys 5.28) CPU efficiency : 89.9% Memory in use : 1.69 GB (sampled at job end; see seff for peak) Memory requested : 32G Working directory : /gpfs_common/share01/Support/aavasar/LAAMPS-testing/parallel_cpu_benchmark Exit code : 0:0 For final accounting (Slurm's MaxRSS, billing, etc.): seff 364974 ------------------------------------------------------------