the log of Fe-N: Loop time of 1789.84 on 12 procs for 5000 steps with 300001 atoms Performance: 0.024 ns/day, 994.357 hours/ns, 2.794 timesteps/s 98.7% CPU use with 12 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1147.4 | 1420.7 | 1616.6 | 513.4 | 79.37 Neigh | 0.29078 | 5.1242 | 9.4327 | 153.1 | 0.29 Comm | 138.05 | 338.19 | 616.37 |1070.9 | 18.89 Output | 0.0044835 | 0.0051146 | 0.0051758 | 0.3 | 0.00 Modify | 17.878 | 18.375 | 19.196 | 12.7 | 1.03 Other | | 7.495 | | | 0.42 Nlocal: 25000.1 ave 36988 max 1853 min Histogram: 4 0 0 0 0 0 0 0 0 8 Nghost: 24872.6 ave 34869 max 8503 min Histogram: 4 0 0 0 0 0 0 0 4 4 Neighs: 0 ave 0 max 0 min Histogram: 12 0 0 0 0 0 0 0 0 0 FullNghs: 1.44852e+06 ave 2.17127e+06 max 82456 min Histogram: 4 0 0 0 0 0 0 0 0 8 Total # of neighbors = 17382296 Ave neighs/atom = 57.940794 Neighbor list builds = 101 Dangerous builds = 44 the log of Fe-Cr: Loop time of 101.255 on 16 procs for 5000 steps with 300001 atoms Performance: 0.427 ns/day, 56.253 hours/ns, 49.380 timesteps/s 99.0% CPU use with 16 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.159 | 40.435 | 50.16 | 158.5 | 39.93 Neigh | 0.0009158 | 10.658 | 16.832 | 194.6 | 10.53 Comm | 2.1373 | 8.559 | 10.523 | 91.3 | 8.45 Output | 0.0044983 | 0.0047169 | 0.0047394 | 0.1 | 0.00 Modify | 20.396 | 34.463 | 67.198 | 259.9 | 34.04 Other | | 7.134 | | | 7.05 Nlocal: 18750.1 ave 28108 max 0 min Histogram: 4 0 0 0 0 0 0 4 0 8 Nghost: 20183.9 ave 33208 max 2 min Histogram: 4 0 0 0 0 0 4 4 0 4 Neighs: 0 ave 0 max 0 min Histogram: 16 0 0 0 0 0 0 0 0 0 FullNghs: 2.5601e+06 ave 3.90754e+06 max 0 min Histogram: 4 0 0 0 0 0 4 0 0 8 Total # of neighbors = 40961662 Ave neighs/atom = 136.53842 Neighbor list builds = 91 Dangerous builds = 0