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more changes to ATM source and doc file

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This commit is contained in:
Steven J. Plimpton
2018-07-16 11:22:22 -06:00
parent eeaf907227
commit d4385ade15
6 changed files with 150 additions and 145 deletions
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30
examples/atm/log.9Jul18.atm.g++.1
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@ -26,7 +26,7 @@ Created orthogonal box = (0 0 0) to (18.3252 18.3252 18.3252)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
Time spent = 0.00120211 secs
Time spent = 0.00125098 secs
pair_style hybrid/overlay lj/cut 4.5 atm 2.5
pair_coeff * * lj/cut 1.0 1.0
@ -60,26 +60,26 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.033 -4.5929584 0 -3.0438458 -3.6506231
5 1.0335109 -4.5924034 0 -3.0425247 -3.6376817
10 1.0347484 -4.5941952 0 -3.0424606 -3.6032204
15 1.0357954 -4.5962409 0 -3.0429363 -3.5421887
20 1.0350606 -4.595891 0 -3.0436883 -3.4478779
25 1.0301813 -4.5896962 0 -3.0448107 -3.3111695
Loop time of 34.5602 on 1 procs for 25 steps with 4000 atoms
0 1.033 -4.733482 0 -3.1843694 -3.924644
5 1.0335743 -4.7330528 0 -3.1830789 -3.9119065
10 1.0349987 -4.7346788 0 -3.1825689 -3.8769962
15 1.0362024 -4.7401425 0 -3.1862275 -3.8225106
20 1.0352365 -4.7459627 0 -3.1934962 -3.7403572
25 1.0295963 -4.7444397 0 -3.2004313 -3.6132651
Loop time of 27.841 on 1 procs for 25 steps with 4000 atoms
Performance: 124.999 tau/day, 0.723 timesteps/s
Performance: 155.167 tau/day, 0.898 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 | 34.556 | 34.556 | 34.556 | 0.0 | 99.99
Pair | 27.837 | 27.837 | 27.837 | 0.0 | 99.99
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.00
Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00
Modify | 0.0016184 | 0.0016184 | 0.0016184 | 0.0 | 0.00
Other | | 0.0006311 | | | 0.00
Comm | 0.0015321 | 0.0015321 | 0.0015321 | 0.0 | 0.01
Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00
Modify | 0.001785 | 0.001785 | 0.001785 | 0.0 | 0.01
Other | | 0.0006731 | | | 0.00
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -97,4 +97,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:36
Total wall time: 0:00:29

30
examples/atm/log.9Jul18.atm.g++.4
View File

@ -26,7 +26,7 @@ Created orthogonal box = (0 0 0) to (18.3252 18.3252 18.3252)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 4000 atoms
Time spent = 0.000735998 secs
Time spent = 0.000769138 secs
pair_style hybrid/overlay lj/cut 4.5 atm 2.5
pair_coeff * * lj/cut 1.0 1.0
@ -60,26 +60,26 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.532 | 5.532 | 5.532 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.033 -4.5929584 0 -3.0438458 -3.6506231
5 1.0335109 -4.5924034 0 -3.0425247 -3.6376817
10 1.0347484 -4.5941952 0 -3.0424606 -3.6032204
15 1.0357954 -4.5962409 0 -3.0429363 -3.5421887
20 1.0350606 -4.595891 0 -3.0436883 -3.4478779
25 1.0301813 -4.5896962 0 -3.0448107 -3.3111695
Loop time of 10.061 on 4 procs for 25 steps with 4000 atoms
0 1.033 -4.733482 0 -3.1843694 -3.924644
5 1.0335743 -4.7330528 0 -3.1830789 -3.9119065
10 1.0349987 -4.7346788 0 -3.1825689 -3.8769962
15 1.0362024 -4.7401425 0 -3.1862275 -3.8225106
20 1.0352365 -4.7459627 0 -3.1934962 -3.7403572
25 1.0295963 -4.7444397 0 -3.2004313 -3.6132651
Loop time of 7.22029 on 4 procs for 25 steps with 4000 atoms
Performance: 429.382 tau/day, 2.485 timesteps/s
Performance: 598.314 tau/day, 3.462 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 9.8393 | 9.9439 | 10.008 | 2.0 | 98.84
Pair | 7.1346 | 7.1684 | 7.1863 | 0.8 | 99.28
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.052154 | 0.11613 | 0.22077 | 18.7 | 1.15
Output | 7.2241e-05 | 8.2552e-05 | 0.00011158 | 0.0 | 0.00
Modify | 0.00053763 | 0.00055265 | 0.00056624 | 0.0 | 0.01
Other | | 0.0002971 | | | 0.00
Comm | 0.032945 | 0.0509 | 0.084664 | 9.1 | 0.70
Output | 0.00010133 | 0.00011051 | 0.00013804 | 0.0 | 0.00
Modify | 0.00059557 | 0.00060683 | 0.00061274 | 0.0 | 0.01
Other | | 0.000318 | | | 0.00
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -97,4 +97,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:10
Total wall time: 0:00:07