Hi Edo,
The prepare session went well and quick. As I run equilibrate with single core, it went well too. I guess. With the parallel run, there were errors.
The following files are diffs and error run of the code.
https://www.dropbox.com/s/j35iy6i9w8occu8/dyn-0.out.diff
https://www.dropbox.com/s/qyd2dn5i0hn98z7/dyn-0.parallel.out
https://www.dropbox.com/s/sfnx5p3c5vzcxfs/h2o_dyn.out.diff
https://www.dropbox.com/s/yzk3mmsp55bk0rc/h2o_dyn.rst.diff
In dyn-0.parallel.out, I found that nproc=1 in my output whereas in the tutorial it is 16.
The command I run the code was
mpiexec -np 4 /opt/nwchem_intel2013_openmpi16/bin/nwchem ./dyn-0.nw &> dyn-0.out &
after launching a mpd through
/opt/intel/2013/composer_xe_2013.0.079/mpirt/bin/intel64/mpd &
I guess there is something wrong with how I launch the program in the parallel mode.
And, for optimize job
https://www.dropbox.com/s/u7gixxc72ijld8q/opt-0.out.diff
I noticed that Bq-nuclear interaction energy differs from the tutorial output throughout the calculation.
For the rst files, it seems that the tutorial output has a part near the end of the file, but that part is absent from my rst file. The part looked like below:
> 2 2 0 229
> 4 4 0 552
> 6 6 0 898
> 8 8 0 1186
> 10 10 0 1428
> 1 14
> 1 1 1 0
> 0 0 1 218
> 3 3 1 538
> 4 4 1 862
> 5 5 1 1133
https://www.dropbox.com/s/xwsaxama8jq1amr/h2o_opt.rst.diff
BTW. as I crawl the forum, I found that the config.h of my armci build folder did not build correctly.
Here is the file $NWCHEM_TOP/src/tools/build/armci/config.log
https://www.dropbox.com/s/a9a6gdqc5g2b525/config.log
However, I have no idea how to fix this error, and to know if it is the culprit.
Many thanks,
Alvyn
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