Segmentation fault in NWChem frequency calculation.


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1:53:12 PM PDT - Tue, Oct 30th 2018
Here is the memory allocation I had 

   heap     =  983039996 doubles =   7500.0 Mbytes

   stack    =  983040001 doubles =   7500.0 Mbytes

   global   = 1966080000 doubles =  15000.0 Mbytes (distinct from heap & stack)

   total    = 3932159997 doubles =  30000.0 Mbytes

I also set the following:

export MA_USE_ARMCI_MEM="T"
  1. export ARMCI_DEFAULT_SHMMAX=40960
export ARMCI_DEFAULT_SHMMAX=4096
unset MA_USE_ARMCI_MEM

Could these parameters make any differences?


Quote:Zyzhang Oct 30th 12:46 pm
Thank you Edo. Here is the version number:

NWChem v6.8-47-gdf6c956 and GA ga-5.6.3

Probably it is a out of memory issue? How much memory did you use?

Zhiyong




Quote:Edoapra Oct 29th 11:19 am
Zhiyong
I have just run this job and it did not crash for me.
What version of NWChem have you been using? I strongly recommend you 6.8 or later
Cheers, Edo