ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

update log files in python pair style example

Browse Source
This commit is contained in:
Axel Kohlmeyer
2017-05-17 08:00:21 -04:00
parent 13e16dc3f1
commit a34c935e20
6 changed files with 165 additions and 165 deletions
Download Patch File Download Diff File Expand all files Collapse all files

62
examples/python/log.4May17.pair_python_melt.g++.1
View File

@ -19,7 +19,7 @@ mass * 1.0
velocity all create 3.0 87287
pair_style python 2.5
pair_coeff * * lj-melt-potential.py lj
pair_coeff * * potentials.LJCutMelt lj
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
@ -48,20 +48,20 @@ Step Temp E_pair E_mol TotEng Press
150 1.6324555 -4.7286791 0 -2.280608 5.9589514
200 1.6630725 -4.7750988 0 -2.2811136 5.7364886
250 1.6275257 -4.7224992 0 -2.281821 5.9567365
Loop time of 62.2396 on 1 procs for 250 steps with 4000 atoms
Loop time of 24.2466 on 1 procs for 250 steps with 4000 atoms
Performance: 1735.231 tau/day, 4.017 timesteps/s
31.8% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 4454.233 tau/day, 10.311 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 61.865 | 61.865 | 61.865 | 0.0 | 99.40
Neigh | 0.24651 | 0.24651 | 0.24651 | 0.0 | 0.40
Comm | 0.049505 | 0.049505 | 0.049505 | 0.0 | 0.08
Output | 0.000738 | 0.000738 | 0.000738 | 0.0 | 0.00
Modify | 0.071444 | 0.071444 | 0.071444 | 0.0 | 0.11
Other | | 0.005964 | | | 0.01
Pair | 24.079 | 24.079 | 24.079 | 0.0 | 99.31
Neigh | 0.13174 | 0.13174 | 0.13174 | 0.0 | 0.54
Comm | 0.016789 | 0.016789 | 0.016789 | 0.0 | 0.07
Output | 0.000271 | 0.000271 | 0.000271 | 0.0 | 0.00
Modify | 0.015073 | 0.015073 | 0.015073 | 0.0 | 0.06
Other | | 0.003428 | | | 0.01
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -88,7 +88,7 @@ read_restart melt.restart
4000 atoms
pair_style python 2.5
pair_coeff * * lj-melt-potential.py lj
pair_coeff * * potentials.LJCutMelt lj
fix 1 all nve
@ -114,20 +114,20 @@ Step Temp E_pair E_mol TotEng Press
400 1.6540555 -4.7622999 0 -2.281837 5.8200413
450 1.6264734 -4.7200865 0 -2.2809863 5.9546991
500 1.6366891 -4.7350979 0 -2.2806781 5.9369284
Loop time of 62.6472 on 1 procs for 250 steps with 4000 atoms
Loop time of 24.3239 on 1 procs for 250 steps with 4000 atoms
Performance: 1723.939 tau/day, 3.991 timesteps/s
31.8% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 4440.069 tau/day, 10.278 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 61.994 | 61.994 | 61.994 | 0.0 | 98.96
Neigh | 0.519 | 0.519 | 0.519 | 0.0 | 0.83
Comm | 0.052574 | 0.052574 | 0.052574 | 0.0 | 0.08
Output | 0.000804 | 0.000804 | 0.000804 | 0.0 | 0.00
Modify | 0.071878 | 0.071878 | 0.071878 | 0.0 | 0.11
Other | | 0.009016 | | | 0.01
Pair | 24.017 | 24.017 | 24.017 | 0.0 | 98.74
Neigh | 0.26927 | 0.26927 | 0.26927 | 0.0 | 1.11
Comm | 0.018113 | 0.018113 | 0.018113 | 0.0 | 0.07
Output | 0.000254 | 0.000254 | 0.000254 | 0.0 | 0.00
Modify | 0.015259 | 0.015259 | 0.015259 | 0.0 | 0.06
Other | | 0.004524 | | | 0.02
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -157,7 +157,7 @@ read_data melt.data
4000 velocities
pair_style python 2.5
pair_coeff * * lj-melt-potential.py lj
pair_coeff * * potentials.LJCutMelt lj
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
@ -186,20 +186,20 @@ Step Temp E_pair E_mol TotEng Press
150 1.6537193 -4.7627023 0 -2.2827434 5.8177704
200 1.6258731 -4.7205017 0 -2.2823017 5.952511
250 1.6370862 -4.7373176 0 -2.2823022 5.925807
Loop time of 62.6778 on 1 procs for 250 steps with 4000 atoms
Loop time of 22.9051 on 1 procs for 250 steps with 4000 atoms
Performance: 1723.098 tau/day, 3.989 timesteps/s
31.7% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 4715.116 tau/day, 10.915 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 62.298 | 62.298 | 62.298 | 0.0 | 99.39
Neigh | 0.25251 | 0.25251 | 0.25251 | 0.0 | 0.40
Comm | 0.04911 | 0.04911 | 0.04911 | 0.0 | 0.08
Output | 0.000797 | 0.000797 | 0.000797 | 0.0 | 0.00
Modify | 0.071729 | 0.071729 | 0.071729 | 0.0 | 0.11
Other | | 0.005419 | | | 0.01
Pair | 22.752 | 22.752 | 22.752 | 0.0 | 99.33
Neigh | 0.12254 | 0.12254 | 0.12254 | 0.0 | 0.53
Comm | 0.013385 | 0.013385 | 0.013385 | 0.0 | 0.06
Output | 0.000254 | 0.000254 | 0.000254 | 0.0 | 0.00
Modify | 0.014159 | 0.014159 | 0.014159 | 0.0 | 0.06
Other | | 0.002851 | | | 0.01
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -214,4 +214,4 @@ Neighbor list builds = 12
Dangerous builds not checked
shell rm melt.data melt.restart
Total wall time: 0:03:12
Total wall time: 0:01:13