[molpro-user] parallel problem using 2010 version and NON-ZERO P-SPACE GRADIENT

Manhui Wang wangm9 at cardiff.ac.uk
Tue Oct 12 17:52:52 BST 2010


Regarding question(1), please be aware that you request at least about
200*8*10=16GB on that node, while you request less memory when you run
the job with 9 or less processes. For more details about the
memory in Molpro, please refer to previous discussions, eg:

Best wishes,

lydia wrote:
> Hi all,
>  I have two questions to ask for your help.
> (1) I installed the newest version 2010 molpro package to do some
> parallel calcualtions. In the input file, the memory was set to
> "memory,200,m", no symmetry,341 basis function. If more than 10 ways
> (i.e.,processors) are used for the parallel runing, the job is hanging
> there without any error message in the output. If I tried with less
> than 10 ways, such as 2,4,6,8,9 ways, it always work. I am confused
> why the high-way parallel jobs do not work? Does this related to the
> memory set or  other parameters?
> (2) In my output file, it shows " NON-ZERO P-SPACE GRADIENT. LARGEST
> VALUE:    0.36D+01
>  Probably the p-space is not closed under symmetry operations. This
> can happen if the initial orbitals are not symmetry adapted or if there is
> root-flipping between states of different symmetry. Try different
> p-space threshold, or select
> p-space configurations manually.
>  The check can be bypassed by setting thresh,pspace=thr to a larger value.
>  Non-zero p-space gradient elements smaller than thr are ignored."
>  How to deal with this problem?
>  I tried to incease the pspace to 5, (the default pspace is 0.4), it
> still doesnot work.
> Waiting for your reply. Thanks.
> All the best,
> yang
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Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 (0)29208 76637

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