Loading examples/airebo/CH.airebo 0 → 120000 +1 −0 Original line number Diff line number Diff line ../../potentials/CH.airebo No newline at end of file examples/airebo/CH.airebo-m 0 → 120000 +1 −0 Original line number Diff line number Diff line ../../potentials/CH.airebo-m No newline at end of file examples/airebo/in.airebo +13 −13 Original line number Diff line number Diff line Loading @@ -11,7 +11,7 @@ neighbor 0.5 bin neigh_modify delay 5 every 1 pair_style airebo 3.0 1 1 pair_coeff * * ../../potentials/CH.airebo C H pair_coeff * * CH.airebo C H velocity all create 300.0 761341 Loading examples/airebo/in.airebo-m +13 −13 Original line number Diff line number Diff line Loading @@ -11,7 +11,7 @@ neighbor 0.5 bin neigh_modify delay 5 every 1 pair_style airebo/morse 3.0 1 1 pair_coeff * * ../../potentials/CH.airebo-m C H pair_coeff * * CH.airebo-m C H velocity all create 300.0 761341 Loading examples/airebo/log.23Jun17.airebo-m.g++.1→examples/airebo/log.27Nov18.airebo-m.g++.1 +12 −11 Original line number Diff line number Diff line LAMMPS (23 Jun 2017) LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark Loading @@ -15,6 +15,7 @@ replicate 17 16 2 orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) 1 by 1 by 1 MPI processor grid 32640 atoms Time spent = 0.00141144 secs neighbor 0.5 bin neigh_modify delay 5 every 1 Loading Loading @@ -55,20 +56,20 @@ Step Temp E_pair E_mol TotEng Press 80 164.28396 -138709.5 0 -138016.4 -1524.7353 90 180.26403 -138776.42 0 -138015.9 -27143.467 100 164.05694 -138706.58 0 -138014.44 5157.5516 Loop time of 117.672 on 1 procs for 100 steps with 32640 atoms Loop time of 64.6107 on 1 procs for 100 steps with 32640 atoms Performance: 0.037 ns/day, 653.734 hours/ns, 0.850 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 0.067 ns/day, 358.948 hours/ns, 1.548 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.31 | 108.31 | 108.31 | 0.0 | 92.04 Neigh | 9.2199 | 9.2199 | 9.2199 | 0.0 | 7.84 Comm | 0.052942 | 0.052942 | 0.052942 | 0.0 | 0.04 Output | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 0.00 Modify | 0.060962 | 0.060962 | 0.060962 | 0.0 | 0.05 Other | | 0.02656 | | | 0.02 Pair | 59.916 | 59.916 | 59.916 | 0.0 | 92.73 Neigh | 4.6347 | 4.6347 | 4.6347 | 0.0 | 7.17 Comm | 0.025572 | 0.025572 | 0.025572 | 0.0 | 0.04 Output | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.00 Modify | 0.022327 | 0.022327 | 0.022327 | 0.0 | 0.03 Other | | 0.01076 | | | 0.02 Nlocal: 32640 ave 32640 max 32640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -83,4 +84,4 @@ Total # of neighbors = 22210922 Ave neighs/atom = 680.482 Neighbor list builds = 8 Dangerous builds = 0 Total wall time: 0:02:00 Total wall time: 0:01:05 Loading
examples/airebo/CH.airebo 0 → 120000 +1 −0 Original line number Diff line number Diff line ../../potentials/CH.airebo No newline at end of file
examples/airebo/CH.airebo-m 0 → 120000 +1 −0 Original line number Diff line number Diff line ../../potentials/CH.airebo-m No newline at end of file
examples/airebo/in.airebo +13 −13 Original line number Diff line number Diff line Loading @@ -11,7 +11,7 @@ neighbor 0.5 bin neigh_modify delay 5 every 1 pair_style airebo 3.0 1 1 pair_coeff * * ../../potentials/CH.airebo C H pair_coeff * * CH.airebo C H velocity all create 300.0 761341 Loading
examples/airebo/in.airebo-m +13 −13 Original line number Diff line number Diff line Loading @@ -11,7 +11,7 @@ neighbor 0.5 bin neigh_modify delay 5 every 1 pair_style airebo/morse 3.0 1 1 pair_coeff * * ../../potentials/CH.airebo-m C H pair_coeff * * CH.airebo-m C H velocity all create 300.0 761341 Loading
examples/airebo/log.23Jun17.airebo-m.g++.1→examples/airebo/log.27Nov18.airebo-m.g++.1 +12 −11 Original line number Diff line number Diff line LAMMPS (23 Jun 2017) LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark Loading @@ -15,6 +15,7 @@ replicate 17 16 2 orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) 1 by 1 by 1 MPI processor grid 32640 atoms Time spent = 0.00141144 secs neighbor 0.5 bin neigh_modify delay 5 every 1 Loading Loading @@ -55,20 +56,20 @@ Step Temp E_pair E_mol TotEng Press 80 164.28396 -138709.5 0 -138016.4 -1524.7353 90 180.26403 -138776.42 0 -138015.9 -27143.467 100 164.05694 -138706.58 0 -138014.44 5157.5516 Loop time of 117.672 on 1 procs for 100 steps with 32640 atoms Loop time of 64.6107 on 1 procs for 100 steps with 32640 atoms Performance: 0.037 ns/day, 653.734 hours/ns, 0.850 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 0.067 ns/day, 358.948 hours/ns, 1.548 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.31 | 108.31 | 108.31 | 0.0 | 92.04 Neigh | 9.2199 | 9.2199 | 9.2199 | 0.0 | 7.84 Comm | 0.052942 | 0.052942 | 0.052942 | 0.0 | 0.04 Output | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 0.00 Modify | 0.060962 | 0.060962 | 0.060962 | 0.0 | 0.05 Other | | 0.02656 | | | 0.02 Pair | 59.916 | 59.916 | 59.916 | 0.0 | 92.73 Neigh | 4.6347 | 4.6347 | 4.6347 | 0.0 | 7.17 Comm | 0.025572 | 0.025572 | 0.025572 | 0.0 | 0.04 Output | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.00 Modify | 0.022327 | 0.022327 | 0.022327 | 0.0 | 0.03 Other | | 0.01076 | | | 0.02 Nlocal: 32640 ave 32640 max 32640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -83,4 +84,4 @@ Total # of neighbors = 22210922 Ave neighs/atom = 680.482 Neighbor list builds = 8 Dangerous builds = 0 Total wall time: 0:02:00 Total wall time: 0:01:05
