Loading examples/friction/log.5Oct16.friction.g++.1→examples/friction/log.27Nov18.friction.g++.1 +24 −14 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 2d friction simulation dimension 2 Loading Loading @@ -39,12 +40,16 @@ region hi-half-sphere intersect 2 hi-asperity below-hi create_atoms 1 region lo-slab Created 750 atoms Time spent = 0.000692606 secs create_atoms 1 region hi-slab Created 750 atoms Time spent = 0.000464201 secs create_atoms 2 region lo-half-sphere Created 112 atoms Time spent = 0.000610352 secs create_atoms 3 region hi-half-sphere Created 112 atoms Time spent = 0.000571966 secs # LJ potentials Loading Loading @@ -94,7 +99,7 @@ fix 4 all enforce2d timestep 0.0025 thermo 1000 thermo_modify temp new WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) #dump 1 all atom 500 dump.friction Loading @@ -106,13 +111,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474 run 20000 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4 -> bins = 41 31 1 Memory usage per processor = 2.47434 Mbytes binsize = 1.4, bins = 41 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/2d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.1 -3.1333672 0 -3.0920969 -1.1437663 2444.9333 1000 0.1 -3.0915072 0 -3.0502369 0.0099866805 2444.9333 Loading @@ -135,20 +145,20 @@ Step Temp E_pair E_mol TotEng Press Volume 18000 0.11159326 -3.0416392 0 -2.9955843 -0.22725121 2444.9333 19000 0.11530974 -3.0457005 0 -2.9981118 -0.36488457 2444.9333 20000 0.1131733 -3.0417814 0 -2.9950744 -0.27902539 2444.9333 Loop time of 5.78572 on 1 procs for 20000 steps with 1724 atoms Loop time of 5.95046 on 1 procs for 20000 steps with 1724 atoms Performance: 746665.546 tau/day, 3456.785 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads Performance: 725993.862 tau/day, 3361.083 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 | 4.7167 | 4.7167 | 4.7167 | 0.0 | 81.52 Neigh | 0.30734 | 0.30734 | 0.30734 | 0.0 | 5.31 Comm | 0.036082 | 0.036082 | 0.036082 | 0.0 | 0.62 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.01 Modify | 0.57194 | 0.57194 | 0.57194 | 0.0 | 9.89 Other | | 0.1533 | | | 2.65 Pair | 4.7314 | 4.7314 | 4.7314 | 0.0 | 79.51 Neigh | 0.3022 | 0.3022 | 0.3022 | 0.0 | 5.08 Comm | 0.046376 | 0.046376 | 0.046376 | 0.0 | 0.78 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.01 Modify | 0.69477 | 0.69477 | 0.69477 | 0.0 | 11.68 Other | | 0.1752 | | | 2.94 Nlocal: 1724 ave 1724 max 1724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading examples/friction/log.5Oct16.friction.g++.4→examples/friction/log.27Nov18.friction.g++.4 +24 −14 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 2d friction simulation dimension 2 Loading Loading @@ -39,12 +40,16 @@ region hi-half-sphere intersect 2 hi-asperity below-hi create_atoms 1 region lo-slab Created 750 atoms Time spent = 0.000427008 secs create_atoms 1 region hi-slab Created 750 atoms Time spent = 0.000396729 secs create_atoms 2 region lo-half-sphere Created 112 atoms Time spent = 0.000207663 secs create_atoms 3 region hi-half-sphere Created 112 atoms Time spent = 0.000194788 secs # LJ potentials Loading Loading @@ -94,7 +99,7 @@ fix 4 all enforce2d timestep 0.0025 thermo 1000 thermo_modify temp new WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) #dump 1 all atom 500 dump.friction Loading @@ -106,13 +111,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474 run 20000 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4 -> bins = 41 31 1 Memory usage per processor = 2.47775 Mbytes binsize = 1.4, bins = 41 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/2d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.051 | 3.051 | 3.052 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.1 -3.1333672 0 -3.0920969 -1.1437663 2444.9333 1000 0.081947197 -3.0926906 0 -3.0588707 -0.021905504 2444.9333 Loading @@ -135,20 +145,20 @@ Step Temp E_pair E_mol TotEng Press Volume 18000 0.11086121 -3.0462098 0 -3.0004571 -0.19272619 2444.9333 19000 0.11407977 -3.046791 0 -2.99971 -0.29824356 2444.9333 20000 0.11532037 -3.0463959 0 -2.9988028 -0.3435294 2444.9333 Loop time of 1.90668 on 4 procs for 20000 steps with 1724 atoms Loop time of 1.98982 on 4 procs for 20000 steps with 1724 atoms Performance: 2265719.994 tau/day, 10489.444 timesteps/s 99.4% CPU use with 4 MPI tasks x no OpenMP threads Performance: 2171051.815 tau/day, 10051.166 timesteps/s 97.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0349 | 1.1944 | 1.3574 | 10.5 | 62.64 Neigh | 0.070767 | 0.082252 | 0.094675 | 3.0 | 4.31 Comm | 0.19432 | 0.3776 | 0.54764 | 20.4 | 19.80 Output | 0.00043559 | 0.00045842 | 0.00052333 | 0.2 | 0.02 Modify | 0.12252 | 0.14002 | 0.15438 | 3.1 | 7.34 Other | | 0.112 | | | 5.87 Pair | 1.0746 | 1.214 | 1.3479 | 8.9 | 61.01 Neigh | 0.073977 | 0.083197 | 0.096277 | 2.9 | 4.18 Comm | 0.22466 | 0.37933 | 0.52711 | 17.6 | 19.06 Output | 0.00045776 | 0.00078875 | 0.0017807 | 0.0 | 0.04 Modify | 0.16952 | 0.18621 | 0.20218 | 2.8 | 9.36 Other | | 0.1263 | | | 6.35 Nlocal: 431 ave 479 max 377 min Histogram: 1 1 0 0 0 0 0 0 0 2 Loading Loading
examples/friction/log.5Oct16.friction.g++.1→examples/friction/log.27Nov18.friction.g++.1 +24 −14 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 2d friction simulation dimension 2 Loading Loading @@ -39,12 +40,16 @@ region hi-half-sphere intersect 2 hi-asperity below-hi create_atoms 1 region lo-slab Created 750 atoms Time spent = 0.000692606 secs create_atoms 1 region hi-slab Created 750 atoms Time spent = 0.000464201 secs create_atoms 2 region lo-half-sphere Created 112 atoms Time spent = 0.000610352 secs create_atoms 3 region hi-half-sphere Created 112 atoms Time spent = 0.000571966 secs # LJ potentials Loading Loading @@ -94,7 +99,7 @@ fix 4 all enforce2d timestep 0.0025 thermo 1000 thermo_modify temp new WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) #dump 1 all atom 500 dump.friction Loading @@ -106,13 +111,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474 run 20000 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4 -> bins = 41 31 1 Memory usage per processor = 2.47434 Mbytes binsize = 1.4, bins = 41 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/2d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.1 -3.1333672 0 -3.0920969 -1.1437663 2444.9333 1000 0.1 -3.0915072 0 -3.0502369 0.0099866805 2444.9333 Loading @@ -135,20 +145,20 @@ Step Temp E_pair E_mol TotEng Press Volume 18000 0.11159326 -3.0416392 0 -2.9955843 -0.22725121 2444.9333 19000 0.11530974 -3.0457005 0 -2.9981118 -0.36488457 2444.9333 20000 0.1131733 -3.0417814 0 -2.9950744 -0.27902539 2444.9333 Loop time of 5.78572 on 1 procs for 20000 steps with 1724 atoms Loop time of 5.95046 on 1 procs for 20000 steps with 1724 atoms Performance: 746665.546 tau/day, 3456.785 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads Performance: 725993.862 tau/day, 3361.083 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 | 4.7167 | 4.7167 | 4.7167 | 0.0 | 81.52 Neigh | 0.30734 | 0.30734 | 0.30734 | 0.0 | 5.31 Comm | 0.036082 | 0.036082 | 0.036082 | 0.0 | 0.62 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.01 Modify | 0.57194 | 0.57194 | 0.57194 | 0.0 | 9.89 Other | | 0.1533 | | | 2.65 Pair | 4.7314 | 4.7314 | 4.7314 | 0.0 | 79.51 Neigh | 0.3022 | 0.3022 | 0.3022 | 0.0 | 5.08 Comm | 0.046376 | 0.046376 | 0.046376 | 0.0 | 0.78 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.01 Modify | 0.69477 | 0.69477 | 0.69477 | 0.0 | 11.68 Other | | 0.1752 | | | 2.94 Nlocal: 1724 ave 1724 max 1724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading
examples/friction/log.5Oct16.friction.g++.4→examples/friction/log.27Nov18.friction.g++.4 +24 −14 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 2d friction simulation dimension 2 Loading Loading @@ -39,12 +40,16 @@ region hi-half-sphere intersect 2 hi-asperity below-hi create_atoms 1 region lo-slab Created 750 atoms Time spent = 0.000427008 secs create_atoms 1 region hi-slab Created 750 atoms Time spent = 0.000396729 secs create_atoms 2 region lo-half-sphere Created 112 atoms Time spent = 0.000207663 secs create_atoms 3 region hi-half-sphere Created 112 atoms Time spent = 0.000194788 secs # LJ potentials Loading Loading @@ -94,7 +99,7 @@ fix 4 all enforce2d timestep 0.0025 thermo 1000 thermo_modify temp new WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) #dump 1 all atom 500 dump.friction Loading @@ -106,13 +111,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474 run 20000 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4 -> bins = 41 31 1 Memory usage per processor = 2.47775 Mbytes binsize = 1.4, bins = 41 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/2d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.051 | 3.051 | 3.052 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.1 -3.1333672 0 -3.0920969 -1.1437663 2444.9333 1000 0.081947197 -3.0926906 0 -3.0588707 -0.021905504 2444.9333 Loading @@ -135,20 +145,20 @@ Step Temp E_pair E_mol TotEng Press Volume 18000 0.11086121 -3.0462098 0 -3.0004571 -0.19272619 2444.9333 19000 0.11407977 -3.046791 0 -2.99971 -0.29824356 2444.9333 20000 0.11532037 -3.0463959 0 -2.9988028 -0.3435294 2444.9333 Loop time of 1.90668 on 4 procs for 20000 steps with 1724 atoms Loop time of 1.98982 on 4 procs for 20000 steps with 1724 atoms Performance: 2265719.994 tau/day, 10489.444 timesteps/s 99.4% CPU use with 4 MPI tasks x no OpenMP threads Performance: 2171051.815 tau/day, 10051.166 timesteps/s 97.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0349 | 1.1944 | 1.3574 | 10.5 | 62.64 Neigh | 0.070767 | 0.082252 | 0.094675 | 3.0 | 4.31 Comm | 0.19432 | 0.3776 | 0.54764 | 20.4 | 19.80 Output | 0.00043559 | 0.00045842 | 0.00052333 | 0.2 | 0.02 Modify | 0.12252 | 0.14002 | 0.15438 | 3.1 | 7.34 Other | | 0.112 | | | 5.87 Pair | 1.0746 | 1.214 | 1.3479 | 8.9 | 61.01 Neigh | 0.073977 | 0.083197 | 0.096277 | 2.9 | 4.18 Comm | 0.22466 | 0.37933 | 0.52711 | 17.6 | 19.06 Output | 0.00045776 | 0.00078875 | 0.0017807 | 0.0 | 0.04 Modify | 0.16952 | 0.18621 | 0.20218 | 2.8 | 9.36 Other | | 0.1263 | | | 6.35 Nlocal: 431 ave 479 max 377 min Histogram: 1 1 0 0 0 0 0 0 0 2 Loading
