compiling conflict
Clicked A Few Times
7:53:21 AM PDT - Tue, Mar 29th 2016
I am trying to compile NWChem-6.6 on a new installation of CentOS-7.1. I am following the compiling instructions here:
http://nwchemgit.github.io/index.php/Compiling_NWChem#NWChem_6.6_on_Centos_7.1

but I get an error like this:

gfortran -Wl,--export-dynamic -L/home/rasmus/nwchem-6.6//lib/LINUX64 -L/home/rasmus/nwchem-6.6//src/tools/install/lib -o /home/rasmus/nwchem-6.6//bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -I/usr/lib64/gfortran/modules/openmpi -L/usr/lib64/openmpi/lib -lelpa -L/usr/lib64/openmpi/lib -lscalapack -lmpiblacs -l64to32 -lopenblas -lpthread -lrt -lnwclapack -lnwcblas -L/usr/lib64/openmpi/lib -lmpi_usempi -lmpi_mpifh -lmpi -lrt -lm -lpthread -lnwcutil -lpthread -ldl -lutil -lm -lpython2.7 -lpthread -ldl -lutil -lm -lpython2.7 -Xlinker -export-dynamic
/usr/bin/ld: warning: libmpi.so.1, needed by /usr/lib64/openmpi/lib/libelpa.so, may conflict with libmpi.so.12

How can I get rid of this conflict?

best regards,
Rasmus

Forum Vet
11:32:57 AM PDT - Tue, Mar 29th 2016
elpa-openmpi-devel broken on EPEL
Rasmus
I was able to reproduce your build failure. The reason for this failure is that once opempi was upgraded to 1.10.0 (around the November 2015 time frame), the elpa built on top of openmpi are no longer working.
You have to alternatives for building NWChem
1) Get rid of ELPA, by typing
unset ELPA
2) Keep ELPA, but use mpich instead of openmpi

Clicked A Few Times
5:48:55 AM PDT - Wed, Mar 30th 2016
Thank you very much I had to rebuild the tools as well but now it works


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