Loading examples/reax/AB/log.5Oct16.AB.g++.1→examples/reax/AB/log.8Mar18.AB.g++.1 +29 −18 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (8 Mar 2018) using 1 OpenMP thread(s) per MPI task # REAX potential for Nitroamines system # ..... Loading Loading @@ -28,43 +29,53 @@ timestep 0.25 run 3000 Neighbor list info ... 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 5 5 5 Memory usage per processor = 18.4119 Mbytes binsize = 6, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 19.3 | 19.3 | 19.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8505.1816 0 -8505.1816 -673.36566 3000 499.30579 -8405.1387 0 -8251.8401 -94.844317 Loop time of 12.5114 on 1 procs for 3000 steps with 104 atoms 3000 478.18595 -8398.4168 0 -8251.6025 1452.6935 Loop time of 14.3573 on 1 procs for 3000 steps with 104 atoms Performance: 5.179 ns/day, 4.634 hours/ns, 239.782 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads Performance: 4.513 ns/day, 5.318 hours/ns, 208.952 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.137 | 11.137 | 11.137 | 0.0 | 89.01 Neigh | 0.29816 | 0.29816 | 0.29816 | 0.0 | 2.38 Comm | 0.016993 | 0.016993 | 0.016993 | 0.0 | 0.14 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 1.0552 | 1.0552 | 1.0552 | 0.0 | 8.43 Other | | 0.004142 | | | 0.03 Pair | 12.709 | 12.709 | 12.709 | 0.0 | 88.52 Neigh | 0.36804 | 0.36804 | 0.36804 | 0.0 | 2.56 Comm | 0.022419 | 0.022419 | 0.022419 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.2513 | 1.2513 | 1.2513 | 0.0 | 8.72 Other | | 0.006263 | | | 0.04 Nlocal: 104 ave 104 max 104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 694 ave 694 max 694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2927 ave 2927 max 2927 min Neighs: 2866 ave 2866 max 2866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2927 Ave neighs/atom = 28.1442 Total # of neighbors = 2866 Ave neighs/atom = 27.5577 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:12 Total wall time: 0:00:14 examples/reax/AB/log.5Oct16.AB.g++.4→examples/reax/AB/log.8Mar18.AB.g++.4 +81 −0 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (8 Mar 2018) using 1 OpenMP thread(s) per MPI task # REAX potential for Nitroamines system # ..... Loading Loading @@ -28,43 +29,53 @@ timestep 0.25 run 3000 Neighbor list info ... 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 5 5 5 Memory usage per processor = 12.622 Mbytes binsize = 6, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 12.38 | 13.22 | 13.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8505.1816 0 -8505.1816 -673.36566 3000 496.56561 -8405.3755 0 -8252.9182 472.58916 Loop time of 7.23109 on 4 procs for 3000 steps with 104 atoms 3000 555.17702 -8426.5541 0 -8256.1017 219.26856 Loop time of 9.03521 on 4 procs for 3000 steps with 104 atoms Performance: 8.961 ns/day, 2.678 hours/ns, 414.875 timesteps/s 99.4% CPU use with 4 MPI tasks x no OpenMP threads Performance: 7.172 ns/day, 3.346 hours/ns, 332.034 timesteps/s 94.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.705 | 5.7262 | 5.7504 | 0.7 | 79.19 Neigh | 0.14367 | 0.15976 | 0.16805 | 2.4 | 2.21 Comm | 0.053353 | 0.077311 | 0.097821 | 5.7 | 1.07 Output | 1.812e-05 | 1.9848e-05 | 2.408e-05 | 0.1 | 0.00 Modify | 1.2559 | 1.2647 | 1.2818 | 0.9 | 17.49 Other | | 0.003126 | | | 0.04 Pair | 7.0347 | 7.0652 | 7.1049 | 1.0 | 78.20 Neigh | 0.18481 | 0.20727 | 0.22108 | 3.0 | 2.29 Comm | 0.075175 | 0.11496 | 0.14517 | 7.4 | 1.27 Output | 2.2888e-05 | 2.569e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.6286 | 1.6421 | 1.6649 | 1.1 | 18.17 Other | | 0.005646 | | | 0.06 Nlocal: 26 ave 35 max 13 min Histogram: 1 0 0 0 0 1 0 0 1 1 Nghost: 421 ave 450 max 377 min Nghost: 420.25 ave 454 max 370 min Histogram: 1 0 0 0 0 1 0 0 1 1 Neighs: 847.25 ave 1149 max 444 min Neighs: 862.5 ave 1178 max 444 min Histogram: 1 0 0 0 1 0 0 0 1 1 Total # of neighbors = 3389 Ave neighs/atom = 32.5865 Total # of neighbors = 3450 Ave neighs/atom = 33.1731 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:07 Total wall time: 0:00:09 examples/reax/AuO/log.5Oct16.AuO.g++.1→examples/reax/AuO/log.8Mar18.AuO.g++.1 +26 −15 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (8 Mar 2018) using 1 OpenMP thread(s) per MPI task # REAX potential for AuO system # ..... Loading Loading @@ -28,30 +29,40 @@ timestep 0.25 run 100 Neighbor list info ... 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 5 4 5 Memory usage per processor = 144.382 Mbytes binsize = 6, bins = 5 4 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 157.6 | 157.6 | 157.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -72201.743 0 -72201.743 -166.1947 100 69.043346 -72076.31 0 -71878.943 22702.308 Loop time of 17.7559 on 1 procs for 100 steps with 960 atoms 0 0 -72201.743 0 -72201.743 -166.19482 100 69.043331 -72076.309 0 -71878.942 22702.89 Loop time of 18.4369 on 1 procs for 100 steps with 960 atoms Performance: 0.122 ns/day, 197.288 hours/ns, 5.632 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads Performance: 0.117 ns/day, 204.854 hours/ns, 5.424 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.102 | 15.102 | 15.102 | 0.0 | 85.05 Neigh | 0.49358 | 0.49358 | 0.49358 | 0.0 | 2.78 Comm | 0.0067561 | 0.0067561 | 0.0067561 | 0.0 | 0.04 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 2.1525 | 2.1525 | 2.1525 | 0.0 | 12.12 Other | | 0.001267 | | | 0.01 Pair | 15.373 | 15.373 | 15.373 | 0.0 | 83.38 Neigh | 0.58774 | 0.58774 | 0.58774 | 0.0 | 3.19 Comm | 0.0079026 | 0.0079026 | 0.0079026 | 0.0 | 0.04 Output | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.00 Modify | 2.4665 | 2.4665 | 2.4665 | 0.0 | 13.38 Other | | 0.001366 | | | 0.01 Nlocal: 960 ave 960 max 960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading examples/reax/AuO/log.5Oct16.AuO.g++.4→examples/reax/AuO/log.8Mar18.AuO.g++.4 +27 −16 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (8 Mar 2018) using 1 OpenMP thread(s) per MPI task # REAX potential for AuO system # ..... Loading Loading @@ -28,30 +29,40 @@ timestep 0.25 run 100 Neighbor list info ... 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 5 4 5 Memory usage per processor = 80.1039 Mbytes binsize = 6, bins = 5 4 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 87.17 | 87.17 | 87.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -72201.743 0 -72201.743 -166.20356 100 69.043372 -72076.31 0 -71878.943 22701.855 Loop time of 7.66838 on 4 procs for 100 steps with 960 atoms 0 0 -72201.743 0 -72201.743 -166.2027 100 69.043379 -72076.31 0 -71878.943 22701.771 Loop time of 8.44797 on 4 procs for 100 steps with 960 atoms Performance: 0.282 ns/day, 85.204 hours/ns, 13.041 timesteps/s 99.7% CPU use with 4 MPI tasks x no OpenMP threads Performance: 0.256 ns/day, 93.866 hours/ns, 11.837 timesteps/s 96.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7833 | 6.7864 | 6.7951 | 0.2 | 88.50 Neigh | 0.2412 | 0.24206 | 0.24396 | 0.2 | 3.16 Comm | 0.010402 | 0.019419 | 0.022561 | 3.7 | 0.25 Output | 2.0981e-05 | 2.3007e-05 | 2.9087e-05 | 0.1 | 0.00 Modify | 0.61733 | 0.61964 | 0.62064 | 0.2 | 8.08 Other | | 0.0007888 | | | 0.01 Pair | 7.3702 | 7.3757 | 7.3879 | 0.3 | 87.31 Neigh | 0.28875 | 0.29449 | 0.29747 | 0.6 | 3.49 Comm | 0.015008 | 0.027055 | 0.032681 | 4.3 | 0.32 Output | 2.4319e-05 | 2.8551e-05 | 3.8624e-05 | 0.0 | 0.00 Modify | 0.74721 | 0.74985 | 0.75539 | 0.4 | 8.88 Other | | 0.0008975 | | | 0.01 Nlocal: 240 ave 240 max 240 min Histogram: 4 0 0 0 0 0 0 0 0 0 Loading @@ -67,4 +78,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:07 Total wall time: 0:00:08 examples/reax/CHO/log.5Oct16.CHO.g++.1→examples/reax/CHO/log.8Mar18.CHO.g++.1 +27 −16 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (8 Mar 2018) using 1 OpenMP thread(s) per MPI task # REAX potential for CHO system # ..... Loading Loading @@ -28,30 +29,40 @@ timestep 0.25 run 3000 Neighbor list info ... 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 5 5 5 Memory usage per processor = 17.7936 Mbytes binsize = 6, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 18.68 | 18.68 | 18.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10226.557 0 -10226.557 -106.09789 3000 548.72503 -10170.457 0 -10000.349 34.314945 Loop time of 11.5678 on 1 procs for 3000 steps with 105 atoms 0 0 -10226.557 0 -10226.557 -106.09755 3000 548.5116 -10170.389 0 -10000.348 40.372297 Loop time of 12.6046 on 1 procs for 3000 steps with 105 atoms Performance: 5.602 ns/day, 4.284 hours/ns, 259.340 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads Performance: 5.141 ns/day, 4.668 hours/ns, 238.008 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.111 | 10.111 | 10.111 | 0.0 | 87.41 Neigh | 0.27992 | 0.27992 | 0.27992 | 0.0 | 2.42 Comm | 0.01603 | 0.01603 | 0.01603 | 0.0 | 0.14 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 1.1563 | 1.1563 | 1.1563 | 0.0 | 10.00 Other | | 0.004084 | | | 0.04 Pair | 10.931 | 10.931 | 10.931 | 0.0 | 86.72 Neigh | 0.33107 | 0.33107 | 0.33107 | 0.0 | 2.63 Comm | 0.017975 | 0.017975 | 0.017975 | 0.0 | 0.14 Output | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.00 Modify | 1.3197 | 1.3197 | 1.3197 | 0.0 | 10.47 Other | | 0.005059 | | | 0.04 Nlocal: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -67,4 +78,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:11 Total wall time: 0:00:12 Loading
examples/reax/AB/log.5Oct16.AB.g++.1→examples/reax/AB/log.8Mar18.AB.g++.1 +29 −18 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (8 Mar 2018) using 1 OpenMP thread(s) per MPI task # REAX potential for Nitroamines system # ..... Loading Loading @@ -28,43 +29,53 @@ timestep 0.25 run 3000 Neighbor list info ... 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 5 5 5 Memory usage per processor = 18.4119 Mbytes binsize = 6, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 19.3 | 19.3 | 19.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8505.1816 0 -8505.1816 -673.36566 3000 499.30579 -8405.1387 0 -8251.8401 -94.844317 Loop time of 12.5114 on 1 procs for 3000 steps with 104 atoms 3000 478.18595 -8398.4168 0 -8251.6025 1452.6935 Loop time of 14.3573 on 1 procs for 3000 steps with 104 atoms Performance: 5.179 ns/day, 4.634 hours/ns, 239.782 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads Performance: 4.513 ns/day, 5.318 hours/ns, 208.952 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.137 | 11.137 | 11.137 | 0.0 | 89.01 Neigh | 0.29816 | 0.29816 | 0.29816 | 0.0 | 2.38 Comm | 0.016993 | 0.016993 | 0.016993 | 0.0 | 0.14 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 1.0552 | 1.0552 | 1.0552 | 0.0 | 8.43 Other | | 0.004142 | | | 0.03 Pair | 12.709 | 12.709 | 12.709 | 0.0 | 88.52 Neigh | 0.36804 | 0.36804 | 0.36804 | 0.0 | 2.56 Comm | 0.022419 | 0.022419 | 0.022419 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.2513 | 1.2513 | 1.2513 | 0.0 | 8.72 Other | | 0.006263 | | | 0.04 Nlocal: 104 ave 104 max 104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 694 ave 694 max 694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2927 ave 2927 max 2927 min Neighs: 2866 ave 2866 max 2866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2927 Ave neighs/atom = 28.1442 Total # of neighbors = 2866 Ave neighs/atom = 27.5577 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:12 Total wall time: 0:00:14
examples/reax/AB/log.5Oct16.AB.g++.4→examples/reax/AB/log.8Mar18.AB.g++.4 +81 −0 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (8 Mar 2018) using 1 OpenMP thread(s) per MPI task # REAX potential for Nitroamines system # ..... Loading Loading @@ -28,43 +29,53 @@ timestep 0.25 run 3000 Neighbor list info ... 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 5 5 5 Memory usage per processor = 12.622 Mbytes binsize = 6, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 12.38 | 13.22 | 13.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8505.1816 0 -8505.1816 -673.36566 3000 496.56561 -8405.3755 0 -8252.9182 472.58916 Loop time of 7.23109 on 4 procs for 3000 steps with 104 atoms 3000 555.17702 -8426.5541 0 -8256.1017 219.26856 Loop time of 9.03521 on 4 procs for 3000 steps with 104 atoms Performance: 8.961 ns/day, 2.678 hours/ns, 414.875 timesteps/s 99.4% CPU use with 4 MPI tasks x no OpenMP threads Performance: 7.172 ns/day, 3.346 hours/ns, 332.034 timesteps/s 94.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.705 | 5.7262 | 5.7504 | 0.7 | 79.19 Neigh | 0.14367 | 0.15976 | 0.16805 | 2.4 | 2.21 Comm | 0.053353 | 0.077311 | 0.097821 | 5.7 | 1.07 Output | 1.812e-05 | 1.9848e-05 | 2.408e-05 | 0.1 | 0.00 Modify | 1.2559 | 1.2647 | 1.2818 | 0.9 | 17.49 Other | | 0.003126 | | | 0.04 Pair | 7.0347 | 7.0652 | 7.1049 | 1.0 | 78.20 Neigh | 0.18481 | 0.20727 | 0.22108 | 3.0 | 2.29 Comm | 0.075175 | 0.11496 | 0.14517 | 7.4 | 1.27 Output | 2.2888e-05 | 2.569e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.6286 | 1.6421 | 1.6649 | 1.1 | 18.17 Other | | 0.005646 | | | 0.06 Nlocal: 26 ave 35 max 13 min Histogram: 1 0 0 0 0 1 0 0 1 1 Nghost: 421 ave 450 max 377 min Nghost: 420.25 ave 454 max 370 min Histogram: 1 0 0 0 0 1 0 0 1 1 Neighs: 847.25 ave 1149 max 444 min Neighs: 862.5 ave 1178 max 444 min Histogram: 1 0 0 0 1 0 0 0 1 1 Total # of neighbors = 3389 Ave neighs/atom = 32.5865 Total # of neighbors = 3450 Ave neighs/atom = 33.1731 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:07 Total wall time: 0:00:09
examples/reax/AuO/log.5Oct16.AuO.g++.1→examples/reax/AuO/log.8Mar18.AuO.g++.1 +26 −15 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (8 Mar 2018) using 1 OpenMP thread(s) per MPI task # REAX potential for AuO system # ..... Loading Loading @@ -28,30 +29,40 @@ timestep 0.25 run 100 Neighbor list info ... 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 5 4 5 Memory usage per processor = 144.382 Mbytes binsize = 6, bins = 5 4 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 157.6 | 157.6 | 157.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -72201.743 0 -72201.743 -166.1947 100 69.043346 -72076.31 0 -71878.943 22702.308 Loop time of 17.7559 on 1 procs for 100 steps with 960 atoms 0 0 -72201.743 0 -72201.743 -166.19482 100 69.043331 -72076.309 0 -71878.942 22702.89 Loop time of 18.4369 on 1 procs for 100 steps with 960 atoms Performance: 0.122 ns/day, 197.288 hours/ns, 5.632 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads Performance: 0.117 ns/day, 204.854 hours/ns, 5.424 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.102 | 15.102 | 15.102 | 0.0 | 85.05 Neigh | 0.49358 | 0.49358 | 0.49358 | 0.0 | 2.78 Comm | 0.0067561 | 0.0067561 | 0.0067561 | 0.0 | 0.04 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 2.1525 | 2.1525 | 2.1525 | 0.0 | 12.12 Other | | 0.001267 | | | 0.01 Pair | 15.373 | 15.373 | 15.373 | 0.0 | 83.38 Neigh | 0.58774 | 0.58774 | 0.58774 | 0.0 | 3.19 Comm | 0.0079026 | 0.0079026 | 0.0079026 | 0.0 | 0.04 Output | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.00 Modify | 2.4665 | 2.4665 | 2.4665 | 0.0 | 13.38 Other | | 0.001366 | | | 0.01 Nlocal: 960 ave 960 max 960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading
examples/reax/AuO/log.5Oct16.AuO.g++.4→examples/reax/AuO/log.8Mar18.AuO.g++.4 +27 −16 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (8 Mar 2018) using 1 OpenMP thread(s) per MPI task # REAX potential for AuO system # ..... Loading Loading @@ -28,30 +29,40 @@ timestep 0.25 run 100 Neighbor list info ... 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 5 4 5 Memory usage per processor = 80.1039 Mbytes binsize = 6, bins = 5 4 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 87.17 | 87.17 | 87.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -72201.743 0 -72201.743 -166.20356 100 69.043372 -72076.31 0 -71878.943 22701.855 Loop time of 7.66838 on 4 procs for 100 steps with 960 atoms 0 0 -72201.743 0 -72201.743 -166.2027 100 69.043379 -72076.31 0 -71878.943 22701.771 Loop time of 8.44797 on 4 procs for 100 steps with 960 atoms Performance: 0.282 ns/day, 85.204 hours/ns, 13.041 timesteps/s 99.7% CPU use with 4 MPI tasks x no OpenMP threads Performance: 0.256 ns/day, 93.866 hours/ns, 11.837 timesteps/s 96.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7833 | 6.7864 | 6.7951 | 0.2 | 88.50 Neigh | 0.2412 | 0.24206 | 0.24396 | 0.2 | 3.16 Comm | 0.010402 | 0.019419 | 0.022561 | 3.7 | 0.25 Output | 2.0981e-05 | 2.3007e-05 | 2.9087e-05 | 0.1 | 0.00 Modify | 0.61733 | 0.61964 | 0.62064 | 0.2 | 8.08 Other | | 0.0007888 | | | 0.01 Pair | 7.3702 | 7.3757 | 7.3879 | 0.3 | 87.31 Neigh | 0.28875 | 0.29449 | 0.29747 | 0.6 | 3.49 Comm | 0.015008 | 0.027055 | 0.032681 | 4.3 | 0.32 Output | 2.4319e-05 | 2.8551e-05 | 3.8624e-05 | 0.0 | 0.00 Modify | 0.74721 | 0.74985 | 0.75539 | 0.4 | 8.88 Other | | 0.0008975 | | | 0.01 Nlocal: 240 ave 240 max 240 min Histogram: 4 0 0 0 0 0 0 0 0 0 Loading @@ -67,4 +78,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:07 Total wall time: 0:00:08
examples/reax/CHO/log.5Oct16.CHO.g++.1→examples/reax/CHO/log.8Mar18.CHO.g++.1 +27 −16 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (8 Mar 2018) using 1 OpenMP thread(s) per MPI task # REAX potential for CHO system # ..... Loading Loading @@ -28,30 +29,40 @@ timestep 0.25 run 3000 Neighbor list info ... 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 5 5 5 Memory usage per processor = 17.7936 Mbytes binsize = 6, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 18.68 | 18.68 | 18.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10226.557 0 -10226.557 -106.09789 3000 548.72503 -10170.457 0 -10000.349 34.314945 Loop time of 11.5678 on 1 procs for 3000 steps with 105 atoms 0 0 -10226.557 0 -10226.557 -106.09755 3000 548.5116 -10170.389 0 -10000.348 40.372297 Loop time of 12.6046 on 1 procs for 3000 steps with 105 atoms Performance: 5.602 ns/day, 4.284 hours/ns, 259.340 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads Performance: 5.141 ns/day, 4.668 hours/ns, 238.008 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.111 | 10.111 | 10.111 | 0.0 | 87.41 Neigh | 0.27992 | 0.27992 | 0.27992 | 0.0 | 2.42 Comm | 0.01603 | 0.01603 | 0.01603 | 0.0 | 0.14 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 1.1563 | 1.1563 | 1.1563 | 0.0 | 10.00 Other | | 0.004084 | | | 0.04 Pair | 10.931 | 10.931 | 10.931 | 0.0 | 86.72 Neigh | 0.33107 | 0.33107 | 0.33107 | 0.0 | 2.63 Comm | 0.017975 | 0.017975 | 0.017975 | 0.0 | 0.14 Output | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.00 Modify | 1.3197 | 1.3197 | 1.3197 | 0.0 | 10.47 Other | | 0.005059 | | | 0.04 Nlocal: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -67,4 +78,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:11 Total wall time: 0:00:12
