| 2:39:34 AM PDT - Wed, Apr 25th 2018 |
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Hi There,
I'm trying to use NWChem with ChemShell to perform QM/MM simulations. To link these two programs, NWChem has to be compiled with MPI, Intel compilers & using the 64_to_32 flag.
I'm using the latest version on the GitHub branch since Edo had to make a quick fix for me to use the dispersion XDM correctly.
The make log attached 'my_make_ifort.log' shows and error at the bottom, line 765:
'checking for library containing MPI_Init... no
configure: error: test for COMEX_NETWORK=MPI_TS failed
configure: error: ../../ga-5.6.5/comex/configure failed for comex'
I've tried using different flags such as MPI-PR and they still fail. In addition, a developer from ChemShell (Tom) said that using a ARMCI NETWORK other than TS causes errors 'tom_email.txt'.
The following link contains a tarball
My compile script: my-nwchem.sh
My make log: my_make_ifort.log
The auto generated configure log: config.log
Some guidelines written by chemshell developer (These were for NWChem6.6): tom_email.txt
https://drive.google.com/open?id=18Xzkez3_tZs5LdBg9_dp0JydBd_aIePq
Any idea how can avoid this error and compile NWChem correctly would be greatly appreciated.
Best,
Alex
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