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update log files for rigid, shear, snap, srd, streitz, threebody, vashsista, and voronoi examples

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This commit is contained in:
Axel Kohlmeyer
2018-11-29 18:22:18 -05:00
parent 4b8c6d40e2
commit 5d2730f055
77 changed files with 7304 additions and 12018 deletions
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21
examples/snap/log.20Apr18.snap.Mo_Chen.g++.1 → examples/snap/log.27Nov18.snap.Mo_Chen.g++.1
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@ -1,5 +1,4 @@
LAMMPS (20 Apr 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Demonstrate SNAP Ta potential
@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (12.64 12.64 12.64)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 128 atoms
Time spent = 0.000223637 secs
Time spent = 0.00029707 secs
mass 1 183.84
@ -95,20 +94,20 @@ Step Temp E_pair E_mol TotEng Press
80 87.224916 -22.378685 0 -22.367499 10247.68
90 62.623892 -22.37553 0 -22.367498 11250.067
100 45.9103 -22.373386 0 -22.367498 12011.726
Loop time of 3.3917 on 1 procs for 100 steps with 128 atoms
Loop time of 7.00873 on 1 procs for 100 steps with 128 atoms
Performance: 1.274 ns/day, 18.843 hours/ns, 29.484 timesteps/s
Performance: 0.616 ns/day, 38.937 hours/ns, 14.268 timesteps/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 | 3.3906 | 3.3906 | 3.3906 | 0.0 | 99.97
Pair | 7.0068 | 7.0068 | 7.0068 | 0.0 | 99.97
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.01
Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01
Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01
Other | | 0.0002868 | | | 0.01
Comm | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.01
Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00
Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00
Other | | 0.0005035 | | | 0.01
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -124,4 +123,4 @@ Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:03
Total wall time: 0:00:07

23
examples/snap/log.20Apr18.snap.Mo_Chen.g++.4 → examples/snap/log.27Nov18.snap.Mo_Chen.g++.4
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@ -1,5 +1,4 @@
LAMMPS (20 Apr 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Demonstrate SNAP Ta potential
@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (12.64 12.64 12.64)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 128 atoms
Time spent = 0.000277281 secs
Time spent = 0.000289917 secs
mass 1 183.84
@ -95,20 +94,20 @@ Step Temp E_pair E_mol TotEng Press
80 83.449257 -22.378201 0 -22.367499 10047.619
90 58.862643 -22.375048 0 -22.367498 11012.233
100 42.41931 -22.372939 0 -22.367498 11740.641
Loop time of 1.91636 on 4 procs for 100 steps with 128 atoms
Loop time of 2.15419 on 4 procs for 100 steps with 128 atoms
Performance: 2.254 ns/day, 10.646 hours/ns, 52.182 timesteps/s
97.9% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 2.005 ns/day, 11.968 hours/ns, 46.421 timesteps/s
92.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.8147 | 1.8411 | 1.8875 | 2.1 | 96.07
Pair | 1.7677 | 1.9028 | 1.9897 | 6.2 | 88.33
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.022276 | 0.069629 | 0.095057 | 10.7 | 3.63
Output | 0.00032496 | 0.00065821 | 0.0016179 | 0.0 | 0.03
Modify | 0.00019503 | 0.00020915 | 0.00023341 | 0.0 | 0.01
Other | | 0.00481 | | | 0.25
Comm | 0.15367 | 0.24295 | 0.38029 | 17.6 | 11.28
Output | 0.00034404 | 0.0012512 | 0.0017219 | 1.6 | 0.06
Modify | 0.00018859 | 0.00021273 | 0.00023699 | 0.0 | 0.01
Other | | 0.007011 | | | 0.33
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -124,4 +123,4 @@ Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:01
Total wall time: 0:00:02

23
examples/snap/log.20Apr18.snap.Ta06A.g++.1 → examples/snap/log.27Nov18.snap.Ta06A.g++.1
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@ -1,5 +1,4 @@
LAMMPS (20 Apr 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Demonstrate SNAP Ta potential
@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 128 atoms
Time spent = 0.000328064 secs
Time spent = 0.000350714 secs
mass 1 180.88
@ -117,20 +116,20 @@ Step Temp E_pair E_mol TotEng Press
80 124.04276 -11.829003 0 -11.813094 1537.703
90 97.37622 -11.825582 0 -11.813094 1734.9662
100 75.007873 -11.822714 0 -11.813094 1930.8005
Loop time of 2.53266 on 1 procs for 100 steps with 128 atoms
Loop time of 5.03244 on 1 procs for 100 steps with 128 atoms
Performance: 1.706 ns/day, 14.070 hours/ns, 39.484 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 0.858 ns/day, 27.958 hours/ns, 19.871 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 | 2.5313 | 2.5313 | 2.5313 | 0.0 | 99.95
Pair | 5.0308 | 5.0308 | 5.0308 | 0.0 | 99.97
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.02
Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01
Modify | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01
Other | | 0.0003583 | | | 0.01
Comm | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.01
Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00
Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01
Other | | 0.0004299 | | | 0.01
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -146,4 +145,4 @@ Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:02
Total wall time: 0:00:05

21
examples/snap/log.20Apr18.snap.Ta06A.g++.4 → examples/snap/log.27Nov18.snap.Ta06A.g++.4
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@ -1,5 +1,4 @@
LAMMPS (20 Apr 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Demonstrate SNAP Ta potential
@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 128 atoms
Time spent = 0.000288486 secs
Time spent = 0.000299692 secs
mass 1 180.88
@ -117,20 +116,20 @@ Step Temp E_pair E_mol TotEng Press
80 121.80051 -11.828715 0 -11.813094 1627.6911
90 95.262635 -11.825311 0 -11.813094 1812.9327
100 73.194645 -11.822481 0 -11.813094 1995.2199
Loop time of 1.3621 on 4 procs for 100 steps with 128 atoms
Loop time of 1.4959 on 4 procs for 100 steps with 128 atoms
Performance: 3.172 ns/day, 7.567 hours/ns, 73.416 timesteps/s
98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 2.888 ns/day, 8.311 hours/ns, 66.850 timesteps/s
94.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.2867 | 1.309 | 1.35 | 2.1 | 96.10
Pair | 1.2973 | 1.3263 | 1.3444 | 1.6 | 88.66
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0096083 | 0.050652 | 0.072999 | 10.9 | 3.72
Output | 0.00031447 | 0.00060236 | 0.0014303 | 0.0 | 0.04
Modify | 0.00014234 | 0.00016212 | 0.00018811 | 0.0 | 0.01
Other | | 0.001728 | | | 0.13
Comm | 0.14155 | 0.16475 | 0.19518 | 5.0 | 11.01
Output | 0.00055361 | 0.0006234 | 0.00078511 | 0.0 | 0.04
Modify | 0.00016427 | 0.00020635 | 0.00032949 | 0.0 | 0.01
Other | | 0.004009 | | | 0.27
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0

21
examples/snap/log.20Apr18.snap.W.2940.g++.1 → examples/snap/log.27Nov18.snap.W.2940.g++.1
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@ -1,5 +1,4 @@
LAMMPS (20 Apr 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Demonstrate SNAP Ta potential
@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 128 atoms
Time spent = 0.000190258 secs
Time spent = 0.000316143 secs
mass 1 183.84
@ -116,20 +115,20 @@ Step Temp E_pair E_mol TotEng Press
80 58.605244 -10.997364 0 -10.989848 11289.914
90 39.754503 -10.994946 0 -10.989848 11824.945
100 32.524085 -10.994019 0 -10.989848 11932.118
Loop time of 9.69738 on 1 procs for 100 steps with 128 atoms
Loop time of 18.7678 on 1 procs for 100 steps with 128 atoms
Performance: 0.445 ns/day, 53.874 hours/ns, 10.312 timesteps/s
Performance: 0.230 ns/day, 104.265 hours/ns, 5.328 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 | 9.6961 | 9.6961 | 9.6961 | 0.0 | 99.99
Pair | 18.766 | 18.766 | 18.766 | 0.0 | 99.99
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00
Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00
Modify | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00
Other | | 0.0003347 | | | 0.00
Comm | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.00
Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00
Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00
Other | | 0.0005233 | | | 0.00
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -145,4 +144,4 @@ Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:09
Total wall time: 0:00:18

21
examples/snap/log.20Apr18.snap.W.2940.g++.4 → examples/snap/log.27Nov18.snap.W.2940.g++.4
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@ -1,5 +1,4 @@
LAMMPS (20 Apr 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Demonstrate SNAP Ta potential
@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 128 atoms
Time spent = 0.000309944 secs
Time spent = 0.000297546 secs
mass 1 183.84
@ -116,20 +115,20 @@ Step Temp E_pair E_mol TotEng Press
80 56.127265 -10.997046 0 -10.989848 11551.687
90 38.025013 -10.994724 0 -10.989847 12069.936
100 31.768127 -10.993922 0 -10.989847 12145.648
Loop time of 5.15615 on 4 procs for 100 steps with 128 atoms
Loop time of 5.38055 on 4 procs for 100 steps with 128 atoms
Performance: 0.838 ns/day, 28.645 hours/ns, 19.394 timesteps/s
98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 0.803 ns/day, 29.892 hours/ns, 18.585 timesteps/s
96.1% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.0497 | 5.0762 | 5.092 | 0.8 | 98.45
Pair | 4.8254 | 5.0245 | 5.2817 | 7.7 | 93.38
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.060802 | 0.07661 | 0.10305 | 6.1 | 1.49
Output | 0.00040722 | 0.00078458 | 0.0018959 | 0.0 | 0.02
Modify | 0.0002389 | 0.00024962 | 0.00027442 | 0.0 | 0.00
Other | | 0.002315 | | | 0.04
Comm | 0.093845 | 0.34915 | 0.5466 | 29.1 | 6.49
Output | 0.00032616 | 0.0011846 | 0.0037167 | 4.2 | 0.02
Modify | 0.00022507 | 0.00025326 | 0.0002687 | 0.0 | 0.00
Other | | 0.005432 | | | 0.10
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0

29
examples/snap/log.20Apr18.snap.hybrid.WSNAP.HePair.g++.1 → examples/snap/log.27Nov18.snap.hybrid.WSNAP.HePair.g++.1
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@ -1,5 +1,4 @@
LAMMPS (20 Apr 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Demonstrate SNAP Ta potential
@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 128 atoms
Time spent = 0.000431538 secs
Time spent = 0.000426054 secs
mass 1 183.84
mass 2 4.0026
@ -75,11 +74,11 @@ SNAP keyword quadraticflag 0
pair_coeff 2 2 table 1 He_He_JW2013.table HeHe
Reading potential file He_He_JW2013.table with DATE: 2017-02-20
WARNING: 1 of 4999 force values in table are inconsistent with -dE/dr.
Should only be flagged at inflection points (../pair_table.cpp:481)
Should only be flagged at inflection points (src/pair_table.cpp:481)
pair_coeff 1 2 table 2 W_He_JW2013.table WHe
Reading potential file W_He_JW2013.table with DATE: 2017-02-20
WARNING: 3 of 325 force values in table are inconsistent with -dE/dr.
Should only be flagged at inflection points (../pair_table.cpp:481)
Should only be flagged at inflection points (src/pair_table.cpp:481)
#Hybrid/overlay will take all pair styles and add their contributions equally, order of pair_coeff doesnt matter here
#This is not the case for pair_style hybrid ... where only one pair_coeff is read for each type combination, order matters here.
@ -151,20 +150,20 @@ Step Temp E_pair E_mol TotEng Press
80 85.903126 -10.410645 0 -10.399628 857.74986
90 65.223651 -10.407993 0 -10.399628 1494.2746
100 59.833542 -10.407302 0 -10.399628 1938.9164
Loop time of 8.902 on 1 procs for 100 steps with 128 atoms
Loop time of 17.6435 on 1 procs for 100 steps with 128 atoms
Performance: 0.485 ns/day, 49.456 hours/ns, 11.233 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 0.245 ns/day, 98.019 hours/ns, 5.668 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 | 8.9002 | 8.9002 | 8.9002 | 0.0 | 99.98
Neigh | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00
Comm | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.01
Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00
Modify | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00
Other | | 0.0003953 | | | 0.00
Pair | 17.641 | 17.641 | 17.641 | 0.0 | 99.99
Neigh | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.00
Comm | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.00
Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00
Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00
Other | | 0.0005448 | | | 0.00
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -180,4 +179,4 @@ Ave neighs/atom = 53.5156
Neighbor list builds = 1
Dangerous builds = 0
Total wall time: 0:00:09
Total wall time: 0:00:17

25
examples/snap/log.20Apr18.snap.hybrid.WSNAP.HePair.g++.4 → examples/snap/log.27Nov18.snap.hybrid.WSNAP.HePair.g++.4
View File

@ -1,5 +1,4 @@
LAMMPS (20 Apr 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Demonstrate SNAP Ta potential
@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 128 atoms
Time spent = 0.000274658 secs
Time spent = 0.000303984 secs
mass 1 183.84
mass 2 4.0026
@ -75,11 +74,11 @@ SNAP keyword quadraticflag 0
pair_coeff 2 2 table 1 He_He_JW2013.table HeHe
Reading potential file He_He_JW2013.table with DATE: 2017-02-20
WARNING: 1 of 4999 force values in table are inconsistent with -dE/dr.
Should only be flagged at inflection points (../pair_table.cpp:481)
Should only be flagged at inflection points (src/pair_table.cpp:481)
pair_coeff 1 2 table 2 W_He_JW2013.table WHe
Reading potential file W_He_JW2013.table with DATE: 2017-02-20
WARNING: 3 of 325 force values in table are inconsistent with -dE/dr.
Should only be flagged at inflection points (../pair_table.cpp:481)
Should only be flagged at inflection points (src/pair_table.cpp:481)
#Hybrid/overlay will take all pair styles and add their contributions equally, order of pair_coeff doesnt matter here
#This is not the case for pair_style hybrid ... where only one pair_coeff is read for each type combination, order matters here.
@ -151,20 +150,20 @@ Step Temp E_pair E_mol TotEng Press
80 79.985938 -10.409886 0 -10.399628 2392.1106
90 62.568933 -10.407652 0 -10.399628 3141.7027
100 56.697933 -10.406899 0 -10.399628 3583.9538
Loop time of 4.82103 on 4 procs for 100 steps with 128 atoms
Loop time of 4.7853 on 4 procs for 100 steps with 128 atoms
Performance: 0.896 ns/day, 26.783 hours/ns, 20.742 timesteps/s
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 0.903 ns/day, 26.585 hours/ns, 20.897 timesteps/s
97.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.4837 | 4.6734 | 4.7605 | 5.2 | 96.94
Pair | 4.394 | 4.5813 | 4.7463 | 5.9 | 95.74
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.057389 | 0.14453 | 0.33421 | 29.4 | 3.00
Output | 0.00038719 | 0.00073916 | 0.0017841 | 0.0 | 0.02
Modify | 0.00018716 | 0.00022203 | 0.00026417 | 0.0 | 0.00
Other | | 0.002119 | | | 0.04
Comm | 0.035261 | 0.19515 | 0.38629 | 28.5 | 4.08
Output | 0.00031662 | 0.00060844 | 0.0014563 | 0.0 | 0.01
Modify | 0.00018692 | 0.0001924 | 0.00020123 | 0.0 | 0.00
Other | | 0.008012 | | | 0.17
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0