[CPMD-list] Is the test parallized?

[Axel Kohlmeyer]

On Wed, 1 Jan 2003 23:03:19 +0800 (CST)  =?gb2312?q?Xin=20Liu?= wrote:

> Happy new year to everybody!
> 
> I have compiled CPMD with PC-PGI-MPI successfully.
> When I tried the tests from CPMD.org with:
> 
> mpirun -np 2 cpmd.x w32_pbe.wf >wf.out

               ^^^^^^
if you do not specify the full path to the parallel 
executable, you most likely ran an (serial) executable
which was still in your search path (which will in fact
give  you twice the output). try:

mpirun -np 2 $HOME/full/path/to/build/dir/cpmd.x w32_pbe.wf >wf.out


hope this helps,
	axel kohlmeyer.

p.s.: if you run on multiple hosts (i assume you're using lam)
you also either have to explicitly export PP_LIBRARY_PATH
with the -x flag (see the mpirun manpage) or set it on the 
command line (see the cpmd manual). otherwise the executable on
the 'remote' hosts will not find its pseudopotentials.

> 
> I found that the job was executed twice and all the
> output is put to wf.out. I don't know why. 
> 
> Can anybody give me a reasonable reason? Or solution?
> 
> Sincerely yours
> 
> Xin, Liu
> 
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--

=======================================================================
Axel Kohlmeyer      e-mail:  axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.