shachar.klaiman at pci.uni-heidelberg.de
Thu Jun 27 11:52:13 BST 2013
Thanks for your reply.
The error occurs just before integral transformation for ccsd. The input
prior to this point varies and is not unique. What does seem to be relevant
is the use of large memory due to a very large basis (around 1000 basis
functions). I tried from 4000 to 15000 mwords for the memory keyword but
the same error every time.
On Thu, Jun 27, 2013 at 11:06 AM, Manhui Wang <wangm9 at cardiff.ac.uk> wrote:
> Dear Shachar,
> It would be helpful if you could provide the input which shows the the
> Best wishes,
> On 27/06/13 07:45, Shachar Klaiman wrote:
> Dear Molrpo users and developers,
> I am running molpro 2012 parallel on an IB cluster and I sometimes get
> the following error:
> ERROR in twosided_helpga_locate_server: over range!
> application called MPI_Abort(MPI_COMM_WORLD, 15) - process 6
> It occurs with both openmpi and mpich. I thought it was an issue of
> memory but even with much more memory than needed compared to other jobs of
> the same size it fails.
> Any ideas?
> Thank you for your help in advance.
> Molpro-user mailing listMolpro-user at molpro.nethttp://www.molpro.net/mailman/listinfo/molpro-user
> Manhui Wang
> School of Chemistry, Cardiff University,
> Main Building, Park Place,
> Cardiff CF10 3AT, UK
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