AMBER Archive (2009)

Subject: [AMBER] nab compile error with -scalapack

From: chaitanya koppisetty (
Date: Tue Feb 03 2009 - 07:23:46 CST


I am trying to compile parallel version of nab using scalapack. From the
previous mails I understand that its more easy to use intel mkl libraries.
However I was not successful in installing those.

I installed scalapack and mpi separately and added -scalapack the
config_at for gcc part as follows (Thanks for pointing out in the previous
if [ $scalapack = "yes" ]; then
        flibs_arch="$flibs_arch -lmpi"
This worked fine.
Later, I tried to compile, but got the following error.

mpicc -c -m64 -DBINTRAJ -DSCALAPACK -o nab2avs.o nab2avs.c
mpicc -c -m64 -DBINTRAJ -DSCALAPACK -o nab2geom.o nab2geom.c
mpicc -c -O3 -m64 -DBINTRAJ -DSCALAPACK nblist.c
nblist.c: In function ‘nblist’:
nblist.c:988: error: ‘gb’ undeclared (first use in this function)
nblist.c:988: error: (Each undeclared identifier is reported only once
nblist.c:988: error: for each function it appears in.)
make[1]: *** [nblist.o] Error 1
make[1]: Leaving directory `/tmp/amber10/src/nab'
make: *** [install] Error 2

I checked on the homepage and there is a bug fixes on the above nblist.c
for a similar issue but with -mpi.

Am I doing something wrong or is it a bug ?

Best Regards,

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