Thu 9 Jul 19:40:35 CEST 2020 Job ID: 292822 Nodes: nano11 LAMMPS Dir: /home/ws/mj0054/local/lammps/src/lmp_mpi Number of Cores: LAMMPS (5 Jun 2019) Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) 2 by 3 by 5 MPI processor grid Created 32000 atoms create_atoms CPU = 0.000778913 secs 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 = 24 24 24 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/newton bin: standard Setting up Verlet run ... Unit style : lj Current step : 0 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 4.378 | 4.395 | 4.408 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 400 0.74155675 -5.7343359 0 -4.6220356 0.3777989 Loop time of 0.2912 on 30 procs for 400 steps with 32000 atoms Performance: 593406.784 tau/day, 1373.627 timesteps/s 99.1% CPU use with 30 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18638 | 0.19468 | 0.20399 | 0.9 | 66.85 Neigh | 0.027445 | 0.028531 | 0.029664 | 0.3 | 9.80 Comm | 0.048579 | 0.05909 | 0.068805 | 1.8 | 20.29 Output | 0.003747 | 0.0042455 | 0.004863 | 0.5 | 1.46 Modify | 0.0029559 | 0.0031492 | 0.0032864 | 0.1 | 1.08 Other | | 0.001505 | | | 0.52 Nlocal: 1066.67 ave 1109 max 1030 min Histogram: 1 1 4 9 2 4 5 2 1 1 Nghost: 2922 ave 3003 max 2880 min Histogram: 4 5 7 4 3 2 1 3 0 1 Neighs: 39975.5 ave 41783 max 38233 min Histogram: 1 3 1 5 5 5 4 3 2 1 Total # of neighbors = 1199265 Ave neighs/atom = 37.477 Neighbor list builds = 20 Dangerous builds not checked ERROR: Dump custom and fix not computed at compatible times (../dump_custom.cpp:340) Last command: write_dump all custom foo2 id type mass f_avg[*] srun: error: nano11: tasks 0-29: Exited with exit code 1