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) 1 by 1 by 1 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 = 0.037 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) = 168.4 | 168.4 | 168.4 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 1.77351 on 1 procs for 10 steps with 512000 atoms Performance: 2435.848 tau/day, 5.639 timesteps/s, 2.887 Matom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6837 | 1.6837 | 1.6837 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012761 | 0.012761 | 0.012761 | 0.0 | 0.72 Output | 0.0017522 | 0.0017522 | 0.0017522 | 0.0 | 0.10 Modify | 0.058846 | 0.058846 | 0.058846 | 0.0 | 3.32 Other | | 0.01643 | | | 0.93 Nlocal: 512000 ave 512000 max 512000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 120011 ave 120011 max 120011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.9968e+07 ave 1.9968e+07 max 1.9968e+07 min Histogram: 1 0 0 0 0 0 0 0 0 0 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) = 168.4 | 168.4 | 168.4 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 0.63531164 Loop time of 183.726 on 1 procs for 790 steps with 512000 atoms Performance: 1857.546 tau/day, 4.300 timesteps/s, 2.202 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.46 | 154.46 | 154.46 | 0.0 | 84.07 Neigh | 21.24 | 21.24 | 21.24 | 0.0 | 11.56 Comm | 1.838 | 1.838 | 1.838 | 0.0 | 1.00 Output | 0.0017464 | 0.0017464 | 0.0017464 | 0.0 | 0.00 Modify | 4.6691 | 4.6691 | 4.6691 | 0.0 | 2.54 Other | | 1.521 | | | 0.83 Nlocal: 512000 ave 512000 max 512000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 115294 ave 115294 max 115294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.91856e+07 ave 1.91856e+07 max 1.91856e+07 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19185640 Ave neighs/atom = 37.471953 Neighbor list builds = 39 Dangerous builds not checked Total wall time: 0:03:07 ------------------------------------------------------------ Resource usage summary: Job ID : 364973 Job name : lmp_serial_slurm User / Account : aavasar / machinelearning_cpu Partition / QOS : compute_partners / short Submitted : 2026-06-25T00:33:55 Started : 2026-06-25T00:34:15 Wait time : 20 sec Elapsed (wall) : 00:03:08 Nodes : 1 (c020n01) CPUs allocated : 1 Tasks : 1 CPU time (total) : 187.04 sec (user 186.50, sys 0.54) CPU efficiency : 99.5% Memory in use : 274.33 MB (sampled at job end; see seff for peak) Memory requested : 2G Working directory : /gpfs_common/share01/Support/aavasar/LAAMPS-testing/serial_cpu_benchmark Exit code : 0:0 For final accounting (Slurm's MaxRSS, billing, etc.): seff 364973 ------------------------------------------------------------