MayAJ1 at cardiff.ac.uk
Thu Jun 27 12:38:52 BST 2013
It will also probably be useful for us to know:
1. does it make a difference to specify --no-helper-server?
2. does the job run in serial, i.e. -n1?
Additionally, 15000 mwords is roughly 120 Gb or memory, which is the
amount of memory per-process. eg. if you have 4 processes running on 1
node that node would need around 500Gb of memory, is this the case? For
reference, here is an older post about Molpro memory specification:
On 27/06/13 11:52, Shachar Klaiman wrote:
> Dear Manhui,
> 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
> <mailto:wangm9 at cardiff.ac.uk>> wrote:
> Dear Shachar,
> It would be helpful if you could provide the input which shows the
> the problem.
> 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 list
>> Molpro-user at molpro.net <mailto:Molpro-user at molpro.net>
> Manhui Wang
> School of Chemistry, Cardiff University,
> Main Building, Park Place,
> Cardiff CF10 3AT, UK
> Molpro-user mailing list
> Molpro-user at molpro.net
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