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