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update log files with updated coeff data

This commit is contained in:
Axel Kohlmeyer 2022-11-30 21:27:01 -05:00
parent 3333bdd5b9
commit b7034e0380
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2 changed files with 33 additions and 33 deletions
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34
examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.1
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@ -34,7 +34,7 @@ Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
create_atoms 1 box
Created 128 atoms
using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
create_atoms CPU = 0.007 seconds
create_atoms CPU = 0.000 seconds
mass 1 180.88
@ -99,31 +99,31 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -11.841653 0 -11.803178 -15932.809
0 300 -11.841653 0 -11.803178 -15932.81
10 296.91627 -11.841257 0 -11.803178 -15691.292
20 287.83193 -11.840092 0 -11.803178 -14982.942
30 273.2481 -11.838222 0 -11.803177 -13854.288
20 287.83193 -11.840092 0 -11.803178 -14982.943
30 273.2481 -11.838222 0 -11.803177 -13854.289
40 253.97579 -11.83575 0 -11.803177 -12377.385
50 231.08941 -11.832815 0 -11.803177 -10642.84
60 205.86307 -11.829579 0 -11.803177 -8751.3473
70 179.69197 -11.826223 0 -11.803177 -6804.8075
80 154.00241 -11.822928 0 -11.803177 -4898.2683
90 130.15527 -11.819869 0 -11.803177 -3113.7141
100 109.34992 -11.817201 0 -11.803177 -1516.1847
Loop time of 2.29263 on 1 procs for 100 steps with 128 atoms
50 231.08941 -11.832815 0 -11.803177 -10642.841
60 205.86307 -11.829579 0 -11.803177 -8751.3479
70 179.69197 -11.826223 0 -11.803177 -6804.808
80 154.00241 -11.822928 0 -11.803177 -4898.2688
90 130.15527 -11.819869 0 -11.803177 -3113.7145
100 109.34992 -11.817201 0 -11.803177 -1516.1852
Loop time of 2.37764 on 1 procs for 100 steps with 128 atoms
Performance: 1.884 ns/day, 12.737 hours/ns, 43.618 timesteps/s, 5.583 katom-step/s
Performance: 1.817 ns/day, 13.209 hours/ns, 42.059 timesteps/s, 5.383 katom-step/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 | 2.2914 | 2.2914 | 2.2914 | 0.0 | 99.95
Pair | 2.3759 | 2.3759 | 2.3759 | 0.0 | 99.93
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.02
Output | 0.00025229 | 0.00025229 | 0.00025229 | 0.0 | 0.01
Modify | 0.00020952 | 0.00020952 | 0.00020952 | 0.0 | 0.01
Other | | 0.0002822 | | | 0.01
Comm | 0.00059377 | 0.00059377 | 0.00059377 | 0.0 | 0.02
Output | 0.00026594 | 0.00026594 | 0.00026594 | 0.0 | 0.01
Modify | 0.00024637 | 0.00024637 | 0.00024637 | 0.0 | 0.01
Other | | 0.000662 | | | 0.03
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

32
examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.4
View File

@ -99,31 +99,31 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -11.841653 0 -11.803178 -15932.809
0 300 -11.841653 0 -11.803178 -15932.81
10 296.91627 -11.841257 0 -11.803178 -15691.292
20 287.83193 -11.840092 0 -11.803178 -14982.942
30 273.2481 -11.838222 0 -11.803177 -13854.288
20 287.83193 -11.840092 0 -11.803178 -14982.943
30 273.2481 -11.838222 0 -11.803177 -13854.289
40 253.97579 -11.83575 0 -11.803177 -12377.385
50 231.08941 -11.832815 0 -11.803177 -10642.84
60 205.86307 -11.829579 0 -11.803177 -8751.3473
70 179.69197 -11.826223 0 -11.803177 -6804.8075
80 154.00241 -11.822928 0 -11.803177 -4898.2683
90 130.15527 -11.819869 0 -11.803177 -3113.7141
100 109.34992 -11.817201 0 -11.803177 -1516.1847
Loop time of 0.606482 on 4 procs for 100 steps with 128 atoms
50 231.08941 -11.832815 0 -11.803177 -10642.841
60 205.86307 -11.829579 0 -11.803177 -8751.3479
70 179.69197 -11.826223 0 -11.803177 -6804.808
80 154.00241 -11.822928 0 -11.803177 -4898.2688
90 130.15527 -11.819869 0 -11.803177 -3113.7145
100 109.34992 -11.817201 0 -11.803177 -1516.1852
Loop time of 0.615896 on 4 procs for 100 steps with 128 atoms
Performance: 7.123 ns/day, 3.369 hours/ns, 164.885 timesteps/s, 21.105 katom-step/s
Performance: 7.014 ns/day, 3.422 hours/ns, 162.365 timesteps/s, 20.783 katom-step/s
99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.58872 | 0.59327 | 0.59996 | 0.5 | 97.82
Pair | 0.59183 | 0.59931 | 0.60276 | 0.6 | 97.31
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0055555 | 0.012319 | 0.016891 | 3.8 | 2.03
Output | 0.00020053 | 0.00021992 | 0.00025496 | 0.0 | 0.04
Modify | 0.00011496 | 0.00012211 | 0.00013364 | 0.0 | 0.02
Other | | 0.0005547 | | | 0.09
Comm | 0.01179 | 0.01524 | 0.022789 | 3.6 | 2.47
Output | 0.00022262 | 0.00024191 | 0.00028196 | 0.0 | 0.04
Modify | 0.00019519 | 0.00021762 | 0.00024649 | 0.0 | 0.04
Other | | 0.0008848 | | | 0.14
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0