[molpro-user] error

[Andy May]

Shachar,

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:

http://www.molpro.net/pipermail/molpro-user/2010-April/003723.html

Best wishes,

Andy

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.
>
> Best,
> Shachar
>
>
> 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,
>     Manhui
>
>
>     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!
>>     ilo=1083402028,ihigh=1146924255
>>     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.
>>
>>     Best,
>>     Shachar
>>
>>
>>
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>
>     --
>     -----------
>     Manhui  Wang
>     School of Chemistry, Cardiff University,
>     Main Building, Park Place,
>     Cardiff CF10 3AT, UK
>
>
>
>
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