moints semi: failed to open half int file


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Forum Vet
9:42:10 AM PDT - Fri, Aug 3rd 2012
Quote:Ysun Aug 3rd 7:27 am
Hi Edoapra,

I have added the memory directive and removed scratchdisk as shown in your output. However the error still appears with NWChem 6.1 and 6.1.1. The compilation instructions of NWChem 6.1 on our system can be found at http://www.hector.ac.uk/support/documentation/software/nwchem/compiling_6-1_phase3.php Is there any problem in the compilation steps for example the use of libraries and environment variables?

Thanks,

Yudong


Yudong

For the 6.1.1 compilation,

1) the value used for ARMCI_NETWORK=LIBONESIDED should not be used, it should be GEMINI, instead, plus OLD_GA=y should not be set, and -- because of thesechanges -- you do not need to do the following
"In the GNUmakefile files in: src/, src/tools/ change all references from armci-gemini to gemini"

2) what make command was used? The correct one, essential to get your mp2 run to work, is

make FC=ftn

Cheers, Edo