LAMMPS (17 Apr 2024) WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551) # test of replicating system with periodic bonds in x dimension 2 atom_style molecular read_data data.bond.x Reading data file ... orthogonal box = (0 0 -0.5) to (3 1 0.5) 4 by 1 by 1 MPI processor grid reading atoms ... 3 atoms scanning bonds ... 1 = max bonds/atom orthogonal box = (0 0 -0.5) to (3 1 0.5) 4 by 1 by 1 MPI processor grid reading bonds ... 3 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.003 seconds #replicate 3 3 1 replicate 3 3 1 bond/periodic Replication is creating a 3x3x1 = 9 times larger system... orthogonal box = (0 0 -0.5) to (9 3 0.5) 4 by 1 by 1 MPI processor grid bounding box image = (0 0 0) to (0 0 0) bounding box extra memory = 0.00 MB average # of replicas added to proc = 5.25 out of 9 (58.33%) 27 atoms 27 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds replicate CPU = 0.002 seconds mass 1 1.0 velocity all create 0.02 87287 loop geom pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 bond_style harmonic bond_coeff 1 50.0 1.0 special_bonds fene Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 1 1 2 = max # of 1-2 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds fix 1 all nve write_data tmp.data.x System init for write_data ... Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 7 3 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/2d bin: standard dump 1 all image 100 tmp.image.x.*.ppm type type adiam 0.2 bond type 0.1 zoom 1.6 dump_modify 1 pad 5 #dump 2 all movie 100 tmp.movie.x.mpg type type # adiam 0.2 bond type 0.1 zoom 1.6 #dump_modify 2 pad 5 run 5000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule WARNING: Inconsistent image flags (../domain.cpp:1051) Per MPI rank memory allocation (min/avg/max) = 6.309 | 6.309 | 6.309 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.02 -1.1250229 0 -1.1057636 9.028122 5000 0.50911963 -1.7968226 0.21209852 -1.0944607 4.1676488 Loop time of 0.21682 on 4 procs for 5000 steps with 27 atoms Performance: 9962160.612 tau/day, 23060.557 timesteps/s, 622.635 katom-step/s 93.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001787 | 0.0021247 | 0.0028772 | 1.0 | 0.98 Bond | 0.00039682 | 0.00045617 | 0.00059887 | 0.0 | 0.21 Neigh | 0.0013626 | 0.0014006 | 0.0014798 | 0.1 | 0.65 Comm | 0.017009 | 0.01791 | 0.018656 | 0.5 | 8.26 Output | 0.06892 | 0.12188 | 0.18918 | 13.7 | 56.21 Modify | 0.00060336 | 0.00072159 | 0.00088047 | 0.0 | 0.33 Other | | 0.07233 | | | 33.36 Nlocal: 6.75 ave 7 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 3 Nghost: 64.5 ave 65 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 70.25 ave 77 max 60 min Histogram: 1 0 0 0 0 1 0 0 1 1 Total # of neighbors = 281 Ave neighs/atom = 10.407407 Ave special neighs/atom = 2 Neighbor list builds = 287 Dangerous builds = 0 Total wall time: 0:00:00