diff --git a/examples/mliap/log.15Sep22.mliap.unified.lj.Ar.g++.1 b/examples/mliap/log.23Sep22.mliap.unified.lj.Ar.g++.1 similarity index 63% rename from examples/mliap/log.15Sep22.mliap.unified.lj.Ar.g++.1 rename to examples/mliap/log.23Sep22.mliap.unified.lj.Ar.g++.1 index bba6fbb9df..ecbf4e3fa5 100644 --- a/examples/mliap/log.15Sep22.mliap.unified.lj.Ar.g++.1 +++ b/examples/mliap/log.23Sep22.mliap.unified.lj.Ar.g++.1 @@ -1,12 +1,45 @@ LAMMPS (3 Aug 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 10 0 10 0 10 +create_box 1 box Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) 1 by 1 by 1 MPI processor grid +create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) - create_atoms CPU = 0.001 seconds + create_atoms CPU = 0.000 seconds +mass 1 1.0 + +velocity all create 3.0 87287 loop geom + +pair_style mliap unified mliap_unified_lj_Ar.pkl 0 +pair_coeff * * Ar + +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no + +fix 1 all nve + +#dump id all atom 50 dump.melt + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 1 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +#dump 4 all custom 1 forces.xyz fx fy fz + +thermo 50 +run 250 Neighbor list info ... update: every = 20 steps, delay = 0 steps, check = no max neighbors/atom: 2000, page size: 100000 @@ -19,10 +52,6 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Setting up Verlet run ... - Unit style : lj - Current step : 0 - Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 12.7 | 12.7 | 12.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 3 -6.7733681 0 -2.2744931 -3.7033504 @@ -31,20 +60,20 @@ Per MPI rank memory allocation (min/avg/max) = 12.7 | 12.7 | 12.7 Mbytes 150 1.6444751 -4.7471034 0 -2.2810074 5.8614211 200 1.6471542 -4.7509053 0 -2.2807916 5.8805431 250 1.6645597 -4.7774327 0 -2.2812174 5.7526089 -Loop time of 2.37841 on 1 procs for 250 steps with 4000 atoms +Loop time of 2.3513 on 1 procs for 250 steps with 4000 atoms -Performance: 45408.415 tau/day, 105.112 timesteps/s -87.0% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 45932.056 tau/day, 106.324 timesteps/s +86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.2535 | 2.2535 | 2.2535 | 0.0 | 94.75 -Neigh | 0.11137 | 0.11137 | 0.11137 | 0.0 | 4.68 -Comm | 0.0063093 | 0.0063093 | 0.0063093 | 0.0 | 0.27 -Output | 0.00014549 | 0.00014549 | 0.00014549 | 0.0 | 0.01 -Modify | 0.0055828 | 0.0055828 | 0.0055828 | 0.0 | 0.23 -Other | | 0.001505 | | | 0.06 +Pair | 2.2271 | 2.2271 | 2.2271 | 0.0 | 94.72 +Neigh | 0.11085 | 0.11085 | 0.11085 | 0.0 | 4.71 +Comm | 0.0062017 | 0.0062017 | 0.0062017 | 0.0 | 0.26 +Output | 0.00015504 | 0.00015504 | 0.00015504 | 0.0 | 0.01 +Modify | 0.0056096 | 0.0056096 | 0.0056096 | 0.0 | 0.24 +Other | | 0.001392 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -59,4 +88,4 @@ Total # of neighbors = 303576 Ave neighs/atom = 75.894 Neighbor list builds = 12 Dangerous builds not checked -Total wall time: 0:00:03 +Total wall time: 0:00:08 diff --git a/examples/mliap/log.15Sep22.mliap.unified.lj.Ar.g++.4 b/examples/mliap/log.23Sep22.mliap.unified.lj.Ar.g++.4 similarity index 64% rename from examples/mliap/log.15Sep22.mliap.unified.lj.Ar.g++.4 rename to examples/mliap/log.23Sep22.mliap.unified.lj.Ar.g++.4 index 73dafb7c76..c23274830f 100644 --- a/examples/mliap/log.15Sep22.mliap.unified.lj.Ar.g++.4 +++ b/examples/mliap/log.23Sep22.mliap.unified.lj.Ar.g++.4 @@ -1,12 +1,45 @@ LAMMPS (3 Aug 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 10 0 10 0 10 +create_box 1 box Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) 1 by 2 by 2 MPI processor grid +create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) create_atoms CPU = 0.000 seconds +mass 1 1.0 + +velocity all create 3.0 87287 loop geom + +pair_style mliap unified mliap_unified_lj_Ar.pkl 0 +pair_coeff * * Ar + +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no + +fix 1 all nve + +#dump id all atom 50 dump.melt + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 1 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +#dump 4 all custom 1 forces.xyz fx fy fz + +thermo 50 +run 250 Neighbor list info ... update: every = 20 steps, delay = 0 steps, check = no max neighbors/atom: 2000, page size: 100000 @@ -19,10 +52,6 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Setting up Verlet run ... - Unit style : lj - Current step : 0 - Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 5.774 | 5.774 | 5.774 Mbytes Step Temp E_pair E_mol TotEng Press 0 3 -6.7733681 0 -2.2744931 -3.7033504 @@ -31,20 +60,20 @@ Per MPI rank memory allocation (min/avg/max) = 5.774 | 5.774 | 5.774 Mbytes 150 1.6444751 -4.7471034 0 -2.2810074 5.8614211 200 1.6471542 -4.7509053 0 -2.2807916 5.8805431 250 1.6645597 -4.7774327 0 -2.2812174 5.7526089 -Loop time of 0.729791 on 4 procs for 250 steps with 4000 atoms +Loop time of 0.695238 on 4 procs for 250 steps with 4000 atoms -Performance: 147987.652 tau/day, 342.564 timesteps/s -84.2% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 155342.376 tau/day, 359.589 timesteps/s +83.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.59736 | 0.64811 | 0.67755 | 3.8 | 88.81 -Neigh | 0.028786 | 0.029168 | 0.029619 | 0.2 | 4.00 -Comm | 0.018895 | 0.048858 | 0.10017 | 13.9 | 6.69 -Output | 0.00010361 | 0.00010602 | 0.00010794 | 0.0 | 0.01 -Modify | 0.0014584 | 0.0014907 | 0.0015097 | 0.1 | 0.20 -Other | | 0.002061 | | | 0.28 +Pair | 0.62236 | 0.63453 | 0.64608 | 1.4 | 91.27 +Neigh | 0.028102 | 0.02844 | 0.028769 | 0.2 | 4.09 +Comm | 0.017175 | 0.029078 | 0.041476 | 6.8 | 4.18 +Output | 0.00011382 | 0.00011668 | 0.00012178 | 0.0 | 0.02 +Modify | 0.0015878 | 0.0016298 | 0.0016762 | 0.1 | 0.23 +Other | | 0.001443 | | | 0.21 Nlocal: 1000 ave 1008 max 987 min Histogram: 1 0 0 0 0 0 1 0 1 1 @@ -59,4 +88,4 @@ Total # of neighbors = 303576 Ave neighs/atom = 75.894 Neighbor list builds = 12 Dangerous builds not checked -Total wall time: 0:00:01 +Total wall time: 0:00:09