23c23 < create_atoms CPU = 0.002 seconds --- > create_atoms CPU = 0.003 seconds 49c49 < dump dump_IntForce all cfg 100 dump_IntForce_*.cfg mass type xs ys zs id c_CNA --- > dump dump_IntForce all cfg 10 dump_IntForce_*.cfg mass type xs ys zs id c_CNA 86c86 < Loop time of 1.60297 on 4 procs for 100 steps with 16000 atoms --- > Loop time of 1.6638 on 4 procs for 100 steps with 16000 atoms 88,89c88,89 < Performance: 10.780 ns/day, 2.226 hours/ns, 62.384 timesteps/s, 998.148 katom-step/s < 24.4% CPU use with 4 MPI tasks x no OpenMP threads --- > Performance: 10.386 ns/day, 2.311 hours/ns, 60.103 timesteps/s, 961.652 katom-step/s > 28.6% CPU use with 4 MPI tasks x no OpenMP threads 94c94 < Pair | 1.4095 | 1.4239 | 1.4414 | 1.0 | 88.83 --- > Pair | 1.249 | 1.2572 | 1.2651 | 0.5 | 75.56 96,99c96,99 < Comm | 0.1164 | 0.13414 | 0.14857 | 3.1 | 8.37 < Output | 0.028311 | 0.028672 | 0.029104 | 0.2 | 1.79 < Modify | 0.008022 | 0.0083304 | 0.0085947 | 0.2 | 0.52 < Other | | 0.007925 | | | 0.49 --- > Comm | 0.091037 | 0.098682 | 0.1069 | 1.8 | 5.93 > Output | 0.29032 | 0.29248 | 0.29526 | 0.3 | 17.58 > Modify | 0.0067511 | 0.006993 | 0.0071364 | 0.2 | 0.42 > Other | | 0.008401 | | | 0.50 131c131 < Loop time of 1.54282 on 4 procs for 100 steps with 16000 atoms --- > Loop time of 1.68193 on 4 procs for 100 steps with 16000 atoms 133,134c133,134 < Performance: 11.200 ns/day, 2.143 hours/ns, 64.817 timesteps/s, 1.037 Matom-step/s < 27.3% CPU use with 4 MPI tasks x no OpenMP threads --- > Performance: 10.274 ns/day, 2.336 hours/ns, 59.456 timesteps/s, 951.290 katom-step/s > 35.3% CPU use with 4 MPI tasks x no OpenMP threads 139c139 < Pair | 1.3619 | 1.3675 | 1.3744 | 0.5 | 88.63 --- > Pair | 1.2312 | 1.2353 | 1.2419 | 0.4 | 73.45 141,144c141,144 < Comm | 0.099031 | 0.10617 | 0.11198 | 1.7 | 6.88 < Output | 0.054494 | 0.054728 | 0.055068 | 0.1 | 3.55 < Modify | 0.0073744 | 0.0075148 | 0.0076081 | 0.1 | 0.49 < Other | | 0.006948 | | | 0.45 --- > Comm | 0.11318 | 0.1197 | 0.12385 | 1.2 | 7.12 > Output | 0.31023 | 0.31218 | 0.31469 | 0.3 | 18.56 > Modify | 0.0064351 | 0.0066515 | 0.0068004 | 0.2 | 0.40 > Other | | 0.008066 | | | 0.48 152c152 < FullNghs: 701440 ave 705437 max 695893 min --- > FullNghs: 701626 ave 705629 max 696122 min 155,156c155,156 < Total # of neighbors = 2805760 < Ave neighs/atom = 175.36 --- > Total # of neighbors = 2806504 > Ave neighs/atom = 175.4065 176c176 < Loop time of 1.45975 on 4 procs for 100 steps with 16000 atoms --- > Loop time of 1.67487 on 4 procs for 100 steps with 16000 atoms 178,179c178,179 < Performance: 11.838 ns/day, 2.027 hours/ns, 68.505 timesteps/s, 1.096 Matom-step/s < 30.0% CPU use with 4 MPI tasks x no OpenMP threads --- > Performance: 10.317 ns/day, 2.326 hours/ns, 59.706 timesteps/s, 955.296 katom-step/s > 30.6% CPU use with 4 MPI tasks x no OpenMP threads 184c184 < Pair | 1.2911 | 1.3129 | 1.3388 | 1.5 | 89.94 --- > Pair | 1.2203 | 1.2283 | 1.2387 | 0.7 | 73.34 186,189c186,189 < Comm | 0.084811 | 0.11077 | 0.13264 | 5.3 | 7.59 < Output | 0.020823 | 0.021151 | 0.021598 | 0.2 | 1.45 < Modify | 0.0074096 | 0.0077745 | 0.0079623 | 0.3 | 0.53 < Other | | 0.007163 | | | 0.49 --- > Comm | 0.098929 | 0.10936 | 0.11741 | 2.4 | 6.53 > Output | 0.31924 | 0.32175 | 0.32485 | 0.4 | 19.21 > Modify | 0.0064203 | 0.0066069 | 0.0068041 | 0.2 | 0.39 > Other | | 0.008829 | | | 0.53 197c197 < FullNghs: 701440 ave 705437 max 695893 min --- > FullNghs: 701358 ave 706669 max 694411 min 200,201c200,201 < Total # of neighbors = 2805760 < Ave neighs/atom = 175.36 --- > Total # of neighbors = 2805434 > Ave neighs/atom = 175.33963 221c221 < Loop time of 1.63412 on 4 procs for 100 steps with 16000 atoms --- > Loop time of 1.75254 on 4 procs for 100 steps with 16000 atoms 223,224c223,224 < Performance: 10.575 ns/day, 2.270 hours/ns, 61.195 timesteps/s, 979.121 katom-step/s < 25.6% CPU use with 4 MPI tasks x no OpenMP threads --- > Performance: 9.860 ns/day, 2.434 hours/ns, 57.060 timesteps/s, 912.961 katom-step/s > 31.9% CPU use with 4 MPI tasks x no OpenMP threads 229c229 < Pair | 1.4341 | 1.4576 | 1.4731 | 1.3 | 89.20 --- > Pair | 1.2897 | 1.3019 | 1.3182 | 0.9 | 74.28 231,234c231,234 < Comm | 0.090685 | 0.10638 | 0.12903 | 5.0 | 6.51 < Output | 0.052238 | 0.052474 | 0.052853 | 0.1 | 3.21 < Modify | 0.0085989 | 0.008678 | 0.0088193 | 0.1 | 0.53 < Other | | 0.008956 | | | 0.55 --- > Comm | 0.085034 | 0.10122 | 0.11327 | 3.2 | 5.78 > Output | 0.32937 | 0.33263 | 0.33641 | 0.5 | 18.98 > Modify | 0.0068489 | 0.0070307 | 0.0071271 | 0.1 | 0.40 > Other | | 0.009796 | | | 0.56 242c242 < FullNghs: 701556 ave 707004 max 696247 min --- > FullNghs: 701470 ave 706843 max 696000 min 245,246c245,246 < Total # of neighbors = 2806222 < Ave neighs/atom = 175.38888 --- > Total # of neighbors = 2805878 > Ave neighs/atom = 175.36738 266c266 < Loop time of 1.78204 on 4 procs for 100 steps with 16000 atoms --- > Loop time of 1.69343 on 4 procs for 100 steps with 16000 atoms 268,269c268,269 < Performance: 9.697 ns/day, 2.475 hours/ns, 56.116 timesteps/s, 897.850 katom-step/s < 34.9% CPU use with 4 MPI tasks x no OpenMP threads --- > Performance: 10.204 ns/day, 2.352 hours/ns, 59.052 timesteps/s, 944.829 katom-step/s > 40.6% CPU use with 4 MPI tasks x no OpenMP threads 274c274 < Pair | 1.547 | 1.576 | 1.6119 | 1.9 | 88.44 --- > Pair | 1.2404 | 1.2526 | 1.262 | 0.8 | 73.97 276,279c276,279 < Comm | 0.12286 | 0.15839 | 0.18658 | 5.8 | 8.89 < Output | 0.023652 | 0.023916 | 0.02446 | 0.2 | 1.34 < Modify | 0.0084199 | 0.0087214 | 0.0089303 | 0.2 | 0.49 < Other | | 0.01498 | | | 0.84 --- > Comm | 0.094906 | 0.10435 | 0.11657 | 2.7 | 6.16 > Output | 0.32026 | 0.32216 | 0.32444 | 0.3 | 19.02 > Modify | 0.006565 | 0.0067036 | 0.0068537 | 0.1 | 0.40 > Other | | 0.007625 | | | 0.45 287,288c287,288 < FullNghs: 701556 ave 707004 max 696247 min < Histogram: 1 0 0 1 0 0 1 0 0 1 --- > FullNghs: 701398 ave 705182 max 697225 min > Histogram: 1 0 0 0 1 0 1 0 0 1 290,291c290,291 < Total # of neighbors = 2806222 < Ave neighs/atom = 175.38888 --- > Total # of neighbors = 2805592 > Ave neighs/atom = 175.3495