[molpro-user] gmainv1 failure to allocate - what to do?

[Manhui Wang]

Dear Grigory,

On 31/01/14 15:07, Grigory Shamov wrote:
> Dear MolPro users,
>
>
> I have compiled MolPro with Intel 12 and auto-built MVAPICH2. (I had to
> substitute MVAPICH2-2.0b instead of the unavailable tar ball of
> MVAPICH2-1.9 in the processs; also to decrease optimization to -O2; I
> attach my CONFIG. I understand it picked I8 array indexes, right?).
>
> When our user ran it on a large task, with -m 1000m he got the following
> error:
>
> Multipassing necessary in transformation. To avoid, increase memory by
> 3561.33 Mwords.
>   ? Error
>   ? 2-ext paging plus 3-ext ints not yet working (kintb)!
>   ? The problem occurs in cckint
>
> Then, I told him to increase the memory, but with -m 4600m it fails in a
> different way:
>
>
> gmainv1 failure to allocate 4600230002
> gmainv1 failure to allocate 4600230002
> gmainv1 failure to allocate 4600230002
> gmainv1 failure to allocate 4600230002
How much memory does the machine have? If you want to run Molpro job with
-m 4600m *with 4 processes*, actually you are requesting 4600*1000000 
words(1 word = 8 bytes) per process.
The total requested memory is 137 GB (4600*1000000 * 8 * 4).
>
> I've googled this problem, and have seen some answers related to SHMMAX
> value. On our cluster we have it increase though:
>
> cat /proc/sys/kernel/shmmax
> 68719476736
This is around 64GB.

Could you please check if the requested memory exceeds the hard memory 
limit on the machine?


Best wishes,
Manhui
>
>
> Could you please suggest, how does one avoid this problem,? Also, I did
> use the default limits when compiling (number of atoms etc.) -- if that is
> the reason, which limits should be increased? Thank you very much!
>
>
>
>
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-- 
-----------
Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK

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