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

[Grigory Shamov]

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

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


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!


-- 
Grigory Shamov

HPC Analyst, Westgrid/Compute Canada
E2-588 EITC Building, University of Manitoba
(204) 474-9625



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