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clean up doc src

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This commit is contained in:
Steve Plimpton
2016-10-06 13:00:46 -06:00
parent 02bfa898ee
commit 493873fb93
458 changed files with 16897 additions and 11014 deletions
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23
examples/snap/log.15Feb16.snap.g++.1 → examples/snap/log.5Oct16.snap.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016)
LAMMPS (5 Oct 2016)
# Demonstrate SNAP Ta potential
# Initialize simulation
@ -48,9 +48,10 @@ variable zblz equal 73
# Specify hybrid with SNAP, ZBL
pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap
pair_style hybrid/overlay zbl 4 ${zblcutouter} snap
pair_style hybrid/overlay zbl 4 4.8 snap
pair_style hybrid/overlay snap zbl ${zblcutinner} ${zblcutouter}
pair_style hybrid/overlay snap zbl 4 ${zblcutouter}
pair_style hybrid/overlay snap zbl 4 4.8
pair_coeff 1 1 zbl ${zblz} ${zblz}
pair_coeff 1 1 zbl 73 ${zblz}
pair_coeff 1 1 zbl 73 73
@ -103,20 +104,20 @@ 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 3.58062 on 1 procs for 100 steps with 128 atoms
Loop time of 3.43062 on 1 procs for 100 steps with 128 atoms
Performance: 1.206 ns/day, 19.892 hours/ns, 27.928 timesteps/s
Performance: 1.259 ns/day, 19.059 hours/ns, 29.149 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.5795 | 3.5795 | 3.5795 | 0.0 | 99.97
Pair | 3.4295 | 3.4295 | 3.4295 | 0.0 | 99.97
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.01
Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00
Modify | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01
Other | | 0.0003033 | | | 0.01
Comm | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.01
Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00
Modify | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01
Other | | 0.0002978 | | | 0.01
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

23
examples/snap/log.15Feb16.snap.g++.4 → examples/snap/log.5Oct16.snap.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016)
LAMMPS (5 Oct 2016)
# Demonstrate SNAP Ta potential
# Initialize simulation
@ -48,9 +48,10 @@ variable zblz equal 73
# Specify hybrid with SNAP, ZBL
pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap
pair_style hybrid/overlay zbl 4 ${zblcutouter} snap
pair_style hybrid/overlay zbl 4 4.8 snap
pair_style hybrid/overlay snap zbl ${zblcutinner} ${zblcutouter}
pair_style hybrid/overlay snap zbl 4 ${zblcutouter}
pair_style hybrid/overlay snap zbl 4 4.8
pair_coeff 1 1 zbl ${zblz} ${zblz}
pair_coeff 1 1 zbl 73 ${zblz}
pair_coeff 1 1 zbl 73 73
@ -103,20 +104,20 @@ 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 0.899437 on 4 procs for 100 steps with 128 atoms
Loop time of 0.89193 on 4 procs for 100 steps with 128 atoms
Performance: 4.803 ns/day, 4.997 hours/ns, 111.181 timesteps/s
Performance: 4.843 ns/day, 4.955 hours/ns, 112.116 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.87007 | 0.88069 | 0.8961 | 1.0 | 97.92
Pair | 0.84444 | 0.86772 | 0.88108 | 1.6 | 97.29
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0022893 | 0.017643 | 0.02821 | 7.2 | 1.96
Output | 0.00027275 | 0.00029993 | 0.00037384 | 0.2 | 0.03
Modify | 9.203e-05 | 0.00010943 | 0.0001235 | 0.1 | 0.01
Other | | 0.0006917 | | | 0.08
Comm | 0.009577 | 0.023049 | 0.046417 | 9.8 | 2.58
Output | 0.00024009 | 0.00026137 | 0.00027895 | 0.1 | 0.03
Modify | 8.2493e-05 | 9.352e-05 | 0.00010061 | 0.1 | 0.01
Other | | 0.0008071 | | | 0.09
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0