issues with M06-2X dispersion / aug-cc-pVTZ optimization

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Hello all,

I'm experiencing some issues with M06-2X/aug-cc-pVTZ optimization when dispersion is invoked.

The error message is :

gridquadv0b: cant alloc delchi_ao        0
------------------------------------------------------------------------
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current input line :
0:
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This error has not yet been assigned to a category
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For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:
No section for this category



479:479:gridquadv0b: cant alloc delchi_ao:: 0
(rank:479 hostname:sierra698 pid:4641):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
388:armci_rcv_strided_data: read tag failed: -1
(rank:388 hostname:sierra691 pid:22828):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/ds-shared.c:armci_rcv_hdlr():355 cond:0


I'm running this on a Intel Xeon EP-X5660 cluster, each node has 12 cores and 24GB memory.

Any suggestions will be appreciated.

Thank you!

Best,
Yue

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need to increase memory
Yue
Your job is running out of memory, therefore you need to increase the memory beyond the default settings of your NWChem installation.

Please put the following memory line at the beginning of your input file

memory stack 1000 mb heap 100 mb global 500 mb

Cheers, Edo

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Thank you, Edo. I'll update how it works out.

Quote:Edoapra Feb 4th 8:30 pm
Yue
Your job is running out of memory, therefore you need to increase the memory beyond the default settings of your NWChem installation.

Please put the following memory line at the beginning of your input file

memory stack 1000 mb heap 100 mb global 500 mb

Cheers, Edo

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some warnings
Hello Edo,

After putting the memory statement, it seems working, however, I got a couple of warning (instead of error) messages:

1: WARNING:armci_set_mem_offset: offset changed -13701120 to 75640832
3: WARNING:armci_set_mem_offset: offset changed -86839296 to 2502656

Should I simply ignore them?

Thank you!

Best,
Yue

Quote:Edoapra Feb 4th 8:30 pm
Yue
Your job is running out of memory, therefore you need to increase the memory beyond the default settings of your NWChem installation.

Please put the following memory line at the beginning of your input file

memory stack 1000 mb heap 100 mb global 500 mb

Cheers, Edo

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ARMCI_DEFAULT_SHMMAX
Yue
Those warning are often the first symptoms of memory problems later in the NWChem run.
This problems can be bypassed by setting the env. variable ARMCI_DEFAULT_SHMMAX. Have you defined it?

http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id2275
Edited On 2:27:27 PM PST - Tue, Feb 5th 2013 by Edoapra

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RE: ARMCI_DEFAULT_SHMMAX
Hello Edo,

I wasn't aware of such an environment setting. I found "kernel.shmmax = 20971520000" on my system, then I assume I can set ARMCI_DEFAULT_SHMMAX to 20000 (20971520000/1024/1024), am I right?

Thank you!

Best,
Yue

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Posts 1632
No, you cannot set it as high as 20K since the current version of NWChem has an internal limit of 8192

Quote:Yangyue1209 Feb 5th 2:43 pm
Hello Edo,

I wasn't aware of such an environment setting. I found "kernel.shmmax = 20971520000" on my system, then I assume I can set ARMCI_DEFAULT_SHMMAX to 20000 (20971520000/1024/1024), am I right?

Thank you!

Best,
Yue

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8192
Hello Edo,

8192 seems a magic number, I tried to set it at 2048 (which should work per your another post) and 4096, both of which still gave those warning messages. Now I set it to 8192 and it works without any warning.

Thank you!

Best,
Yue

Quote:Edoapra Feb 5th 11:07 pm
No, you cannot set it as high as 20K since the current version of NWChem has an internal limit of 8192

Quote:Yangyue1209 Feb 5th 2:43 pm
Hello Edo,

I wasn't aware of such an environment setting. I found "kernel.shmmax = 20971520000" on my system, then I assume I can set ARMCI_DEFAULT_SHMMAX to 20000 (20971520000/1024/1024), am I right?

Thank you!

Best,
Yue

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problem rise again in restart
Hello Edo,

When I tried to restart the optimization, I put the ARMCI_DEFAULT_SHMMAX statement in the submission script. But then the " gridquadv0b: cant alloc delchi_ao" problem rises. The restart input I used is

"restart molecule

title xxxx

 task dft optimize"

Should I keep the memory statement in the restart input?

Thank you!

Best,
Yue


Quote:Edoapra Feb 5th 11:07 pm
No, you cannot set it as high as 20K since the current version of NWChem has an internal limit of 8192

Quote:Yangyue1209 Feb 5th 2:43 pm
Hello Edo,

I wasn't aware of such an environment setting. I found "kernel.shmmax = 20971520000" on my system, then I assume I can set ARMCI_DEFAULT_SHMMAX to 20000 (20971520000/1024/1024), am I right?

Thank you!

Best,
Yue

Forum Vet
Threads 10
Posts 1632
Quote:
Should I keep the memory statement in the restart input?


Yes,
You need to keep the memory statement in the restart input file.
Otherwise, NWChem will use the default memory allocation that is not enough for your input file.

Cheers, Edo

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Thank you! I will try it out.

Quote:Edoapra Feb 7th 9:19 pm
Quote:
Should I keep the memory statement in the restart input?


Yes,
You need to keep the memory statement in the restart input file.
Otherwise, NWChem will use the default memory allocation that is not enough for your input file.

Cheers, Edo


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