Loading lammps/22Jul2025/intel/gpu-slurm Loading requirement: PrgEnv-intel/2025.3-slurm cuda/12.0 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 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 lj/cut: - with 8 proc(s) per device. - with 1 thread(s) per proc. - Horizontal vector operations: ENABLED - Shared memory system: No -------------------------------------------------------------------------- Device 0: NVIDIA A30, 56 CUs, 22/24 GB, 1.4 GHZ (Mixed Precision) Device 1: NVIDIA A30, 56 CUs, 1.4 GHZ (Mixed Precision) -------------------------------------------------------------------------- Initializing Device and compiling on process 0...Done. Initializing Devices 0-1 on core 0...Done. Initializing Devices 0-1 on core 1...Done. Initializing Devices 0-1 on core 2...Done. Initializing Devices 0-1 on core 3...Done. Initializing Devices 0-1 on core 4...Done. Initializing Devices 0-1 on core 5...Done. Initializing Devices 0-1 on core 6...Done. Initializing Devices 0-1 on core 7...Done. Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : lj Current step : 0 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 9.533 | 9.552 | 9.589 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7733683 0 -4.6133726 -5.0196713 10 1.1253136 -6.3000033 0 -4.6120362 -2.560464 Loop time of 0.035735 on 16 procs for 10 steps with 512000 atoms Performance: 120889.836 tau/day, 279.838 timesteps/s, 143.277 Matom-step/s 98.8% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011105 | 0.01578 | 0.019449 | 1.6 | 44.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012185 | 0.015316 | 0.018719 | 1.4 | 42.86 Output | 0.00018933 | 0.0013824 | 0.0025621 | 2.0 | 3.87 Modify | 0.0020249 | 0.0021495 | 0.0022699 | 0.1 | 6.02 Other | | 0.001107 | | | 3.10 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: 0 ave 0 max 0 min Histogram: 16 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 0 Dangerous builds not checked --------------------------------------------------------------------- Device Time Info (average): --------------------------------------------------------------------- CPU Neighbor: 0.0024 s. CPU Cast/Pack: 0.0040 s. CPU Driver_Time: 0.0002 s. CPU Idle_Time: 0.0149 s. Average split: 1.0000. Max Mem / Proc: 27.55 MB. Prefetch mode: None. Vector width: 32. Lanes / atom: 4. Pair block: 256. Neigh block: 128. Neigh mode: Hybrid (binning on host) with subgroup support. Neigh sorting: Unavailable or disabled. --------------------------------------------------------------------- -------------------------------------------------------------------------- - Using acceleration for lj/cut: - with 8 proc(s) per device. - with 1 thread(s) per proc. - Horizontal vector operations: ENABLED - Shared memory system: No -------------------------------------------------------------------------- Device 0: NVIDIA A30, 56 CUs, 22/24 GB, 1.4 GHZ (Mixed Precision) Device 1: NVIDIA A30, 56 CUs, 1.4 GHZ (Mixed Precision) -------------------------------------------------------------------------- Initializing Device and compiling on process 0...Done. Initializing Devices 0-1 on core 0...Done. Initializing Devices 0-1 on core 1...Done. Initializing Devices 0-1 on core 2...Done. Initializing Devices 0-1 on core 3...Done. Initializing Devices 0-1 on core 4...Done. Initializing Devices 0-1 on core 5...Done. Initializing Devices 0-1 on core 6...Done. Initializing Devices 0-1 on core 7...Done. 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) = 9.538 | 9.558 | 9.578 Mbytes Step Temp E_pair E_mol TotEng Press 10 1.1253136 -6.3000033 0 -4.6120362 -2.560464 800 0.71124955 -5.6878049 0 -4.6209327 0.64033881 Loop time of 2.38436 on 16 procs for 790 steps with 512000 atoms Performance: 143133.043 tau/day, 331.326 timesteps/s, 169.639 Matom-step/s 99.4% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85095 | 1.0448 | 1.2154 | 9.9 | 43.82 Neigh | 1.7206e-05 | 2.3411e-05 | 3.1886e-05 | 0.0 | 0.00 Comm | 0.91293 | 1.0886 | 1.2929 | 9.9 | 45.66 Output | 0.00035769 | 0.0011057 | 0.0020003 | 1.5 | 0.05 Modify | 0.15351 | 0.16248 | 0.1697 | 1.1 | 6.81 Other | | 0.08741 | | | 3.67 Nlocal: 32000 ave 32094 max 31896 min Histogram: 1 0 1 3 3 2 2 2 1 1 Nghost: 19047.5 ave 19135 max 18904 min Histogram: 1 1 1 0 2 2 2 1 2 4 Neighs: 0 ave 0 max 0 min Histogram: 16 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 39 Dangerous builds not checked --------------------------------------------------------------------- Device Time Info (average): --------------------------------------------------------------------- CPU Neighbor: 0.0423 s. CPU Cast/Pack: 0.2643 s. CPU Driver_Time: 0.0115 s. CPU Idle_Time: 0.7085 s. Average split: 1.0000. Max Mem / Proc: 25.63 MB. Prefetch mode: None. Vector width: 32. Lanes / atom: 4. Pair block: 256. Neigh block: 128. Neigh mode: Hybrid (binning on host) with subgroup support. Neigh sorting: Unavailable or disabled. --------------------------------------------------------------------- Total wall time: 0:00:06 ------------------------------------------------------------ Resource usage summary: Job ID : 364972 Job name : lmp_gpu_slurm User / Account : aavasar / machinelearning_gpu Partition / QOS : gpu_partners / short_gpu Submitted : 2026-06-25T00:33:15 Started : 2026-06-25T00:33:44 Wait time : 29 sec Elapsed (wall) : 00:00:10 Nodes : 1 (gpu06) CPUs allocated : 16 Tasks : 16 CPU time (total) : 68.83 sec (user 46.13, sys 22.72) CPU efficiency : 43.0% Memory in use : 2.02 GB (sampled at job end; see seff for peak) Memory requested : 32G GPUs requested : 2 x a30 GPU stats: [gpu06 GPUs 0,1] stats unavailable (no DCGM data — job too short, or hostengine unreachable) Working directory : /gpfs_common/share01/Support/aavasar/LAAMPS-testing/gpu_benchmark Exit code : 0:0 For final accounting (Slurm's MaxRSS, billing, etc.): seff 364972 ------------------------------------------------------------