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Dear Grigory,<br>
<br>
<div class="moz-cite-prefix">On 31/01/14 15:07, Grigory Shamov
wrote:<br>
</div>
<blockquote
cite="mid:CF111858.2E8F0%25Grigory.Shamov@ad.umanitoba.ca"
type="cite">
<pre wrap="">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</pre>
</blockquote>
How much memory does the machine have? If you want to run Molpro job
with <br>
-m 4600m <b>with 4 processes</b>, actually you are requesting
4600*1000000 words(1 word = 8 bytes) per process.<br>
The total requested memory is 137 GB (4600*1000000 * 8 * 4).<br>
<blockquote
cite="mid:CF111858.2E8F0%25Grigory.Shamov@ad.umanitoba.ca"
type="cite">
<pre wrap="">
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</pre>
</blockquote>
This is around 64GB.<br>
<br>
Could you please check if the requested memory exceeds the hard
memory limit on the machine?<br>
<br>
<br>
Best wishes,<br>
Manhui<br>
<blockquote
cite="mid:CF111858.2E8F0%25Grigory.Shamov@ad.umanitoba.ca"
type="cite">
<pre wrap="">
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!
</pre>
<br>
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<br>
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
-----------
Manhui Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
</pre>
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