README
11. change the environment variables in env_nwchem.source
2 and source the file
3 # set the environment variable LIBMPI if your mpi library is not '-lmpi'
4
52. make sure that the cca tools are compiled
6
73. compile the cca-chem-generic code
8 If you have access to the cca-forum repository you can get the code by:
9 setenv CVSROOT :ext:vidhya@cca-forum.org:/cvs/cca-chem
10 setenv CVS_RSH ssh
11 cvs co cca-chem-generic
12
134. compile NWChem:
14 This should generally just be two commands if you did step 1:
15 In the $(NWCHEM_TOP)/src directory
16 "make nwchem_config"
17 "make >& make.log &"
18
195. make sure that the stubs file is available
20 In the $(NWCHEM_TOP)/src directory
21 "make stubs.o"
22
236. build cca component in the $(NWCHEM_TOP)/src/cca directory:
24 change config.txt if necessary and source it or do your own configure
25 make
26 make install
27
287. test cca component
29 cd $(NWCHEM_TOP)/src/cca/tests
30 modify CCAFERC file
31 ccafe-single --ccafe-rc CCAFERC
32
33