1LAMMPS (27 Nov 2018) 2 using 1 OpenMP thread(s) per MPI task 3# Point dipoles in a 2d box 4 5units lj 6atom_style charge 7 8read_data data.NaCl 9 orthogonal box = (0 0 0) to (1 1 1) 10 1 by 1 by 1 MPI processor grid 11 reading atoms ... 12 8 atoms 13 14replicate 8 8 8 15 orthogonal box = (0 0 0) to (8 8 8) 16 1 by 1 by 1 MPI processor grid 17 4096 atoms 18 Time spent = 0.000253677 secs 19 20velocity all create 1.5 49893 21 22neighbor 1.0 bin 23neigh_modify delay 0 24 25fix 1 all nve 26 27# LAMMPS computes pairwise and long-range Coulombics 28 29#pair_style coul/long 3.0 30#pair_coeff * * 31#kspace_style pppm 1.0e-3 32 33# Scafacos computes entire long-range Coulombics 34# use dummy pair style to perform atom sorting 35 36pair_style zero 1.0 37pair_coeff * * 38 39#fix 2 all scafacos p3m tolerance field 0.001 40 41kspace_style scafacos p3m 0.001 42#kspace_style scafacos tolerance field 43 44timestep 0.005 45thermo 10 46 47run 100 48Setting up ScaFaCoS with solver p3m ... 49WARNING: Virial computation for P3M not available (src/SCAFACOS/scafacos.cpp:104) 50Neighbor list info ... 51 update every 1 steps, delay 0 steps, check yes 52 max neighbors/atom: 2000, page size: 100000 53 master list distance cutoff = 2 54 ghost atom cutoff = 2 55 binsize = 1, bins = 8 8 8 56 1 neighbor lists, perpetual/occasional/extra = 1 0 0 57 (1) pair zero, perpetual 58 attributes: half, newton on 59 pair build: half/bin/atomonly/newton 60 stencil: half/bin/3d/newton 61 bin: standard 62Per MPI rank memory allocation (min/avg/max) = 5.813 | 5.813 | 5.813 Mbytes 63Step Temp E_pair E_mol TotEng Press 64 0 1.5 -1.7475752 0 0.5018755 11.99707 65 10 1.5000018 -1.7475779 0 0.50187548 11.997085 66 20 1.4999833 -1.7475525 0 0.5018731 11.996936 67 30 1.4999006 -1.7474414 0 0.5018603 11.996276 68 40 1.49973 -1.7471989 0 0.50184695 11.994911 69 50 1.4995292 -1.7469064 0 0.50183822 11.993305 70 60 1.49954 -1.7469273 0 0.50183355 11.993391 71 70 1.5003599 -1.7481583 0 0.50183215 11.999949 72 80 1.5032409 -1.752478 0 0.50183276 12.022991 73 90 1.5107445 -1.7637257 0 0.50183781 12.083005 74 100 1.5291568 -1.7913136 0 0.50186158 12.230268 75Loop time of 2.98552 on 1 procs for 100 steps with 4096 atoms 76 77Performance: 14469.821 tau/day, 33.495 timesteps/s 7898.7% CPU use with 1 MPI tasks x 1 OpenMP threads 79 80MPI task timing breakdown: 81Section | min time | avg time | max time |%varavg| %total 82--------------------------------------------------------------- 83Pair | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.01 84Kspace | 2.9749 | 2.9749 | 2.9749 | 0.0 | 99.65 85Neigh | 0 | 0 | 0 | 0.0 | 0.00 86Comm | 0.0049963 | 0.0049963 | 0.0049963 | 0.0 | 0.17 87Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 88Modify | 0.0031269 | 0.0031269 | 0.0031269 | 0.0 | 0.10 89Other | | 0.001828 | | | 0.06 90 91Nlocal: 4096 ave 4096 max 4096 min 92Histogram: 1 0 0 0 0 0 0 0 0 0 93Nghost: 9728 ave 9728 max 9728 min 94Histogram: 1 0 0 0 0 0 0 0 0 0 95Neighs: 524288 ave 524288 max 524288 min 96Histogram: 1 0 0 0 0 0 0 0 0 0 97 98Total # of neighbors = 524288 99Ave neighs/atom = 128 100Neighbor list builds = 0 101Dangerous builds = 0 102Total wall time: 0:00:03 103