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Re-run example with debug off

This commit is contained in:
dstelter92 2016-11-17 09:43:44 -05:00
parent 19ac9d2959
commit 5ac2d9532e
11 changed files with 41 additions and 4279 deletions
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2
examples/USER/misc/grem/lj-temper/.gitignore vendored Normal file
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/run.sh
/screen.*

18
examples/USER/misc/grem/lj-temper/log.lammps.0
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@ -1050,21 +1050,21 @@ Step Temp PotEng TotEng Press Volume
9980 289.5911 -3167.0262 -2736.2814 -46.256166 11981.927
9990 285.54388 -3165.4944 -2740.7695 24.670732 11982.422
10000 285.58052 -3167.0156 -2742.2362 17.213393 11982.918
Loop time of 3.0588 on 1 procs for 10000 steps with 500 atoms
Loop time of 3.1044 on 1 procs for 10000 steps with 500 atoms
Performance: 282.463 ns/day, 0.085 hours/ns, 3269.253 timesteps/s
Performance: 278.314 ns/day, 0.086 hours/ns, 3221.231 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.4773 | 2.4773 | 2.4773 | 0.0 | 80.99
Bond | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.02
Neigh | 0.046198 | 0.046198 | 0.046198 | 0.0 | 1.51
Comm | 0.085616 | 0.085616 | 0.085616 | 0.0 | 2.80
Output | 0.0087504 | 0.0087504 | 0.0087504 | 0.0 | 0.29
Modify | 0.33407 | 0.33407 | 0.33407 | 0.0 | 10.92
Other | | 0.1063 | | | 3.47
Pair | 2.4765 | 2.4765 | 2.4765 | 0.0 | 79.77
Bond | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.03
Neigh | 0.047002 | 0.047002 | 0.047002 | 0.0 | 1.51
Comm | 0.087644 | 0.087644 | 0.087644 | 0.0 | 2.82
Output | 0.0091796 | 0.0091796 | 0.0091796 | 0.0 | 0.30
Modify | 0.33669 | 0.33669 | 0.33669 | 0.0 | 10.85
Other | | 0.1465 | | | 4.72
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

18
examples/USER/misc/grem/lj-temper/log.lammps.1
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@ -1050,21 +1050,21 @@ Step Temp PotEng TotEng Press Volume
9980 292.46983 -3166.1984 -2731.1717 368.01395 11956.352
9990 289.30448 -3163.4299 -2733.1114 428.95905 11956.65
10000 287.2552 -3162.6278 -2735.3575 452.79176 11956.957
Loop time of 3.05878 on 1 procs for 10000 steps with 500 atoms
Loop time of 3.10443 on 1 procs for 10000 steps with 500 atoms
Performance: 282.465 ns/day, 0.085 hours/ns, 3269.274 timesteps/s
Performance: 278.312 ns/day, 0.086 hours/ns, 3221.203 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.5225 | 2.5225 | 2.5225 | 0.0 | 82.47
Bond | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.03
Neigh | 0.047811 | 0.047811 | 0.047811 | 0.0 | 1.56
Comm | 0.088761 | 0.088761 | 0.088761 | 0.0 | 2.90
Output | 0.0088358 | 0.0088358 | 0.0088358 | 0.0 | 0.29
Modify | 0.34062 | 0.34062 | 0.34062 | 0.0 | 11.14
Other | | 0.04948 | | | 1.62
Pair | 2.4965 | 2.4965 | 2.4965 | 0.0 | 80.42
Bond | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.02
Neigh | 0.045778 | 0.045778 | 0.045778 | 0.0 | 1.47
Comm | 0.088198 | 0.088198 | 0.088198 | 0.0 | 2.84
Output | 0.0088649 | 0.0088649 | 0.0088649 | 0.0 | 0.29
Modify | 0.34064 | 0.34064 | 0.34064 | 0.0 | 10.97
Other | | 0.1237 | | | 3.99
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

18
examples/USER/misc/grem/lj-temper/log.lammps.2
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@ -1050,21 +1050,21 @@ Step Temp PotEng TotEng Press Volume
9980 302.79215 -3141.6801 -2691.2997 -549.31453 12094.705
9990 298.76705 -3137.9719 -2693.5785 -471.44792 12095.532
10000 293.75232 -3132.9975 -2696.0631 -368.66716 12096.35
Loop time of 3.0586 on 1 procs for 10000 steps with 500 atoms
Loop time of 3.10443 on 1 procs for 10000 steps with 500 atoms
Performance: 282.482 ns/day, 0.085 hours/ns, 3269.465 timesteps/s
Performance: 278.312 ns/day, 0.086 hours/ns, 3221.203 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.5213 | 2.5213 | 2.5213 | 0.0 | 82.43
Bond | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.02
Neigh | 0.052297 | 0.052297 | 0.052297 | 0.0 | 1.71
Comm | 0.089669 | 0.089669 | 0.089669 | 0.0 | 2.93
Output | 0.0087938 | 0.0087938 | 0.0087938 | 0.0 | 0.29
Modify | 0.33955 | 0.33955 | 0.33955 | 0.0 | 11.10
Other | | 0.04631 | | | 1.51
Pair | 2.4894 | 2.4894 | 2.4894 | 0.0 | 80.19
Bond | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.02
Neigh | 0.050449 | 0.050449 | 0.050449 | 0.0 | 1.63
Comm | 0.088304 | 0.088304 | 0.088304 | 0.0 | 2.84
Output | 0.008996 | 0.008996 | 0.008996 | 0.0 | 0.29
Modify | 0.34342 | 0.34342 | 0.34342 | 0.0 | 11.06
Other | | 0.1231 | | | 3.97
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

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examples/USER/misc/grem/lj-temper/log.lammps.3
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@ -1050,21 +1050,21 @@ Step Temp PotEng TotEng Press Volume
9980 315.32365 -3116.6383 -2647.6183 -581.88834 12177.944
9990 318.62429 -3116.9494 -2643.0199 -645.86627 12179.479
10000 319.22187 -3118.2624 -2643.444 -686.57936 12180.999
Loop time of 3.0588 on 1 procs for 10000 steps with 500 atoms
Loop time of 3.10372 on 1 procs for 10000 steps with 500 atoms
Performance: 282.464 ns/day, 0.085 hours/ns, 3269.256 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 278.376 ns/day, 0.086 hours/ns, 3221.944 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.4462 | 2.4462 | 2.4462 | 0.0 | 79.97
Bond | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.02
Neigh | 0.052088 | 0.052088 | 0.052088 | 0.0 | 1.70
Comm | 0.08725 | 0.08725 | 0.08725 | 0.0 | 2.85
Output | 0.0084825 | 0.0084825 | 0.0084825 | 0.0 | 0.28
Modify | 0.33259 | 0.33259 | 0.33259 | 0.0 | 10.87
Other | | 0.1315 | | | 4.30
Pair | 2.5227 | 2.5227 | 2.5227 | 0.0 | 81.28
Bond | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.03
Neigh | 0.051863 | 0.051863 | 0.051863 | 0.0 | 1.67
Comm | 0.088002 | 0.088002 | 0.088002 | 0.0 | 2.84
Output | 0.0090964 | 0.0090964 | 0.0090964 | 0.0 | 0.29
Modify | 0.34642 | 0.34642 | 0.34642 | 0.0 | 11.16
Other | | 0.08477 | | | 2.73
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

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examples/USER/misc/grem/lj-temper/run.sh
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#!/bin/sh
export MPI_IMPLEMENTATION=openmpi
PROC="4x1"
mpirun -np 4 /project/normoliq/dstelter/grem-feature/lammps/src/lmp_openmpi.scc -p $PROC -in in.gREM-temper

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examples/USER/misc/grem/lj-temper/screen.0
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examples/USER/misc/grem/lj-temper/screen.1
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examples/USER/misc/grem/lj-temper/screen.2
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examples/USER/misc/grem/lj-temper/screen.3
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src/.gitignore vendored
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/tad.h
/temper.cpp
/temper.h
/temper_grem.cpp
/temper_grem.h
/thr_data.cpp
/thr_data.h
/verlet_split.cpp