From 713b308a996c9d2c2c99e6787054621cc159bc7c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Mar 2024 07:25:36 -0400 Subject: [PATCH] update ML-UF3 examples --- examples/PACKAGES/uf3/{W_W => W_W.uf3} | 0 examples/PACKAGES/uf3/{W_W_W => W_W_W.uf3} | 0 examples/PACKAGES/uf3/in.uf3.2b.W | 2 +- examples/PACKAGES/uf3/in.uf3.3b.W | 4 +- .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 | 122 ++++++++++++++++ .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 | 122 ++++++++++++++++ .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 | 132 ++++++++++++++++++ .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 | 132 ++++++++++++++++++ 8 files changed, 511 insertions(+), 3 deletions(-) rename examples/PACKAGES/uf3/{W_W => W_W.uf3} (100%) rename examples/PACKAGES/uf3/{W_W_W => W_W_W.uf3} (100%) create mode 100644 examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 create mode 100644 examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 create mode 100644 examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 create mode 100644 examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 diff --git a/examples/PACKAGES/uf3/W_W b/examples/PACKAGES/uf3/W_W.uf3 similarity index 100% rename from examples/PACKAGES/uf3/W_W rename to examples/PACKAGES/uf3/W_W.uf3 diff --git a/examples/PACKAGES/uf3/W_W_W b/examples/PACKAGES/uf3/W_W_W.uf3 similarity index 100% rename from examples/PACKAGES/uf3/W_W_W rename to examples/PACKAGES/uf3/W_W_W.uf3 diff --git a/examples/PACKAGES/uf3/in.uf3.2b.W b/examples/PACKAGES/uf3/in.uf3.2b.W index 038189f0c7..29510ea5b1 100644 --- a/examples/PACKAGES/uf3/in.uf3.2b.W +++ b/examples/PACKAGES/uf3/in.uf3.2b.W @@ -25,7 +25,7 @@ mass 1 183.84 # # ============= set pair style pair_style uf3 2 1 -pair_coeff 1 1 W_W +pair_coeff 1 1 W_W.uf3 # # ============= Setup output diff --git a/examples/PACKAGES/uf3/in.uf3.3b.W b/examples/PACKAGES/uf3/in.uf3.3b.W index fa14b1347c..e66b38aa83 100644 --- a/examples/PACKAGES/uf3/in.uf3.3b.W +++ b/examples/PACKAGES/uf3/in.uf3.3b.W @@ -25,8 +25,8 @@ mass 1 183.84 # # ============= set pair style pair_style uf3 3 1 -pair_coeff 1 1 W_W -pair_coeff 3b 1 1 1 W_W_W +pair_coeff 1 1 W_W.uf3 +pair_coeff 3b 1 1 1 W_W_W.uf3 # # ============= Setup output diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 new file mode 100644 index 0000000000..bd4eb61bcd --- /dev/null +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 @@ -0,0 +1,122 @@ +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified) + using 1 OpenMP thread(s) per MPI task +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.187 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.187 +Lattice spacing in x,y,z = 3.187 3.187 3.187 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.748 12.748 12.748) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748) + create_atoms CPU = 0.000 seconds + +mass 1 183.84 + +# # ============= set pair style + +pair_style uf3 2 1 +pair_coeff 1 1 W_W.uf3 + +UF3: Opening W_W.uf3 file +UF3: W_W.uf3 file should contain UF3 potential for 1 1 +UF3: File W_W.uf3 contains 2-body UF3 potential +UF3: File W_W.uf3 contains 2-body UF3 potential with uniform + knot spacing + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair uf3, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.113 | 3.113 | 3.113 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.9097145 0 -4.8712394 -398022.13 + 10 297.43433 -4.9093854 0 -4.8712394 -397994.78 + 20 289.88359 -4.908417 0 -4.8712393 -397922.72 + 30 277.73497 -4.9068589 0 -4.8712393 -397829.84 + 40 261.57286 -4.904786 0 -4.8712392 -397731.28 + 50 242.14207 -4.902294 0 -4.8712392 -397640.01 + 60 220.31079 -4.899494 0 -4.8712391 -397572.33 + 70 197.03391 -4.8965087 0 -4.871239 -397551.93 + 80 173.31044 -4.893466 0 -4.8712389 -397601.62 + 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 + 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 +Loop time of 0.0344773 on 1 procs for 100 steps with 128 atoms + +Performance: 125.300 ns/day, 0.192 hours/ns, 2900.463 timesteps/s, 371.259 katom-step/s +98.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.033145 | 0.033145 | 0.033145 | 0.0 | 96.14 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00071163 | 0.00071163 | 0.00071163 | 0.0 | 2.06 +Output | 0.0002018 | 0.0002018 | 0.0002018 | 0.0 | 0.59 +Modify | 0.00017741 | 0.00017741 | 0.00017741 | 0.0 | 0.51 +Other | | 0.0002413 | | | 0.70 + +Nlocal: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1113 ave 1113 max 1113 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 8192 ave 8192 max 8192 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8192 +Ave neighs/atom = 64 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 new file mode 100644 index 0000000000..4d42ef0016 --- /dev/null +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 @@ -0,0 +1,122 @@ +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified) + using 1 OpenMP thread(s) per MPI task +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.187 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.187 +Lattice spacing in x,y,z = 3.187 3.187 3.187 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.748 12.748 12.748) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748) + create_atoms CPU = 0.000 seconds + +mass 1 183.84 + +# # ============= set pair style + +pair_style uf3 2 1 +pair_coeff 1 1 W_W.uf3 + +UF3: Opening W_W.uf3 file +UF3: W_W.uf3 file should contain UF3 potential for 1 1 +UF3: File W_W.uf3 contains 2-body UF3 potential +UF3: File W_W.uf3 contains 2-body UF3 potential with uniform + knot spacing + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair uf3, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.104 | 3.104 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.9097145 0 -4.8712394 -398022.13 + 10 297.43433 -4.9093854 0 -4.8712394 -397994.78 + 20 289.88359 -4.908417 0 -4.8712393 -397922.72 + 30 277.73497 -4.9068589 0 -4.8712393 -397829.84 + 40 261.57286 -4.904786 0 -4.8712392 -397731.28 + 50 242.14207 -4.902294 0 -4.8712392 -397640.01 + 60 220.31079 -4.899494 0 -4.8712391 -397572.33 + 70 197.03391 -4.8965087 0 -4.871239 -397551.93 + 80 173.31044 -4.893466 0 -4.8712389 -397601.62 + 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 + 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 +Loop time of 0.0111207 on 4 procs for 100 steps with 128 atoms + +Performance: 388.463 ns/day, 0.062 hours/ns, 8992.202 timesteps/s, 1.151 Matom-step/s +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0087312 | 0.008777 | 0.0088396 | 0.0 | 78.92 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0019835 | 0.0020323 | 0.0020742 | 0.1 | 18.27 +Output | 7.6664e-05 | 8.1924e-05 | 9.4556e-05 | 0.0 | 0.74 +Modify | 5.4618e-05 | 5.8768e-05 | 6.2489e-05 | 0.0 | 0.53 +Other | | 0.0001708 | | | 1.54 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 697 ave 697 max 697 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 2048 ave 2048 max 2048 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8192 +Ave neighs/atom = 64 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 new file mode 100644 index 0000000000..ad6c138b96 --- /dev/null +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 @@ -0,0 +1,132 @@ +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified) + using 1 OpenMP thread(s) per MPI task +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.187 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.187 +Lattice spacing in x,y,z = 3.187 3.187 3.187 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.748 12.748 12.748) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748) + create_atoms CPU = 0.000 seconds + +mass 1 183.84 + +# # ============= set pair style + +pair_style uf3 3 1 +pair_coeff 1 1 W_W.uf3 + +UF3: Opening W_W.uf3 file +UF3: W_W.uf3 file should contain UF3 potential for 1 1 +UF3: File W_W.uf3 contains 2-body UF3 potential +UF3: File W_W.uf3 contains 2-body UF3 potential with uniform + knot spacing +pair_coeff 3b 1 1 1 W_W_W.uf3 + +UF3: Opening W_W_W.uf3 file +UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1 +UF3: File W_W_W.uf3 contains 3-body UF3 potential +UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform + knot spacing +UF3: 3b min cutoff W_W_W.uf3 1-1-1_jk=1.5 1-1-1_jk=1.5 +UF3: 3b min cutoff W_W_W.uf3 1-1-1_ik=1.5 1-1-1_ik=1.5 +UF3: 3b min cutoff W_W_W.uf3 1-1-1_ij=1.5 1-1-1_ij=1.5 + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair uf3, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.214 | 3.214 | 3.214 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.3916353 0 -4.3531602 -21224 + 10 292.96093 -4.3907325 0 -4.3531602 -21177.095 + 20 272.60651 -4.3881219 0 -4.35316 -21038.525 + 30 241.12074 -4.3840835 0 -4.3531597 -20793.964 + 40 201.8718 -4.3790495 0 -4.3531594 -20444.219 + 50 159.06853 -4.3735596 0 -4.353159 -19996.634 + 60 117.24817 -4.3681958 0 -4.3531587 -19470.011 + 70 80.716097 -4.3635102 0 -4.3531584 -18905.505 + 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 + 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 + 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 +Loop time of 0.486699 on 1 procs for 100 steps with 128 atoms + +Performance: 8.876 ns/day, 2.704 hours/ns, 205.466 timesteps/s, 26.300 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.48518 | 0.48518 | 0.48518 | 0.0 | 99.69 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00082659 | 0.00082659 | 0.00082659 | 0.0 | 0.17 +Output | 0.00014676 | 0.00014676 | 0.00014676 | 0.0 | 0.03 +Modify | 0.00025566 | 0.00025566 | 0.00025566 | 0.0 | 0.05 +Other | | 0.0002862 | | | 0.06 + +Nlocal: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1113 ave 1113 max 1113 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 8192 ave 8192 max 8192 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8192 +Ave neighs/atom = 64 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 new file mode 100644 index 0000000000..56ab30c270 --- /dev/null +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 @@ -0,0 +1,132 @@ +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified) + using 1 OpenMP thread(s) per MPI task +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.187 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.187 +Lattice spacing in x,y,z = 3.187 3.187 3.187 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.748 12.748 12.748) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748) + create_atoms CPU = 0.000 seconds + +mass 1 183.84 + +# # ============= set pair style + +pair_style uf3 3 1 +pair_coeff 1 1 W_W.uf3 + +UF3: Opening W_W.uf3 file +UF3: W_W.uf3 file should contain UF3 potential for 1 1 +UF3: File W_W.uf3 contains 2-body UF3 potential +UF3: File W_W.uf3 contains 2-body UF3 potential with uniform + knot spacing +pair_coeff 3b 1 1 1 W_W_W.uf3 + +UF3: Opening W_W_W.uf3 file +UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1 +UF3: File W_W_W.uf3 contains 3-body UF3 potential +UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform + knot spacing +UF3: 3b min cutoff W_W_W.uf3 1-1-1_jk=1.5 1-1-1_jk=1.5 +UF3: 3b min cutoff W_W_W.uf3 1-1-1_ik=1.5 1-1-1_ik=1.5 +UF3: 3b min cutoff W_W_W.uf3 1-1-1_ij=1.5 1-1-1_ij=1.5 + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair uf3, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.205 | 3.205 | 3.205 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.3916353 0 -4.3531602 -21224 + 10 292.96093 -4.3907325 0 -4.3531602 -21177.095 + 20 272.60651 -4.3881219 0 -4.35316 -21038.525 + 30 241.12074 -4.3840835 0 -4.3531597 -20793.964 + 40 201.8718 -4.3790495 0 -4.3531594 -20444.219 + 50 159.06853 -4.3735596 0 -4.353159 -19996.634 + 60 117.24817 -4.3681958 0 -4.3531587 -19470.011 + 70 80.716097 -4.3635102 0 -4.3531584 -18905.505 + 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 + 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 + 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 +Loop time of 0.133856 on 4 procs for 100 steps with 128 atoms + +Performance: 32.273 ns/day, 0.744 hours/ns, 747.069 timesteps/s, 95.625 katom-step/s +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.1196 | 0.1221 | 0.12575 | 0.7 | 91.22 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0074076 | 0.011068 | 0.01359 | 2.4 | 8.27 +Output | 0.00013888 | 0.00015365 | 0.00018854 | 0.0 | 0.11 +Modify | 0.00010546 | 0.00011783 | 0.00013025 | 0.0 | 0.09 +Other | | 0.0004172 | | | 0.31 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 697 ave 697 max 697 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 2048 ave 2048 max 2048 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8192 +Ave neighs/atom = 64 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00