DFT calculation on spin-orbit couplings: Insufficient memory in ecp int2

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5:13:24 AM PDT - Thu, Apr 24th 2014

Daniela
Here is how to the fix the bug you have uncovered by recompiling your NWChem binary


cd $NWCHEM_TOP/src
wget http://nwchemgit.github.io/images/Ecpmem.patch.gz
gzip -d Ecpmem.patch
cd NWints/api
make
cd ../..
make link

Hello,
thanks for helping me.

However it didn't completely work. The input is always the same, but now the error is:

                                NWChem DFT Module

                                -----------------

 Caching 1-el integrals

------------------------------------------------------------------------

 Insufficient memory in ecp_local2       99

Thank you in advance, again!

Best,
Daniela