Error message in "dft 3cincor", revisited

From NWChem

Viewed 72 times, With a total of 4 Posts
Jump to: navigation, search

Just Got Here
Threads 1
Posts 3
I am once again building and running NWChem following an 8-year hiatus.

I have built NWChem 6.6 using Intel 17.0.4 compilers and OpenMPI (from Mellanox HPC-X). I have successfully run siosi8.nw on 64 and 96 nodes (Broadwell 14-cores/socket, 2 cores/node), but running it on 48 nodes or fewer causes the program to crash with "dft_3cincor: blew out of dbls 999".

On 48 nodes, the following are the last three lines before the error:
          54.537 MW buffer allocated for incore 3-center
          2e- integral storage on stack.
  nlast n3cdbl               54783320              54536525


I read the 'Error message in "dft 3cincor"' thread from Nov. 2016, especially Edo Apra's replies. Adding 'set dft:n3c_dbl' with various large values up to and including 1024000000 have failed to help.

What am I missing?

Saludos,

Gerardo
--
Gerardo Cisneros-Stoianowski, Ph.D.
HPC Applications Performance Engineer
Mellanox Technologies

Forum Vet
Threads 7
Posts 1355
Gerardo
Could you please upload the full output file to a public website?

Thanks, Edo

Just Got Here
Threads 1
Posts 3
Quote:Edoapra Aug 12th 12:54 am

Could you please upload the full output file to a public website?


https://we.tl/rkbtYslanw

It contains two files: the output from the successful 96-node run, and the output from one failing 48-node run. The link will be valid for 7 days only.

Saludos,

Gerardo

Forum Vet
Threads 7
Posts 1355
Gerardo
Could you please try to apply the following patch
http://www.nwchem-sw.org/images/Cdfti2nw66.patch.gz

To apply

cd $NWCHEM_TOP
wget http://www.nwchem-sw.org/images/Cdfti2nw66.patch.gz
gzip -d Cdfti2nw66.patch
patch -p0 < Cdfti2nw66.patch
cd src/nwdft/coulomb
make (or make FC=ifort)
cd ../..
make link (or make FC=ifort link)

Just Got Here
Threads 1
Posts 3
Edo,

Quote:Edoapra Aug 14th 9:29 pm
Gerardo
Could you please try to apply the following patch
http://www.nwchem-sw.org/images/Cdfti2nw66.patch.gz


That worked fine; siosi8.nw ran on 16 nodes without any problems.

Thanks!

Saludos,

Gerardo


Forum >> NWChem's corner >> General Topics



Who's here now Members 0 Guests 0 Bots/Crawler 1


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC