[gmx-users] Problem compiling gromacs-4.0.5 against mvapich2-1.4rc1

Jerry Leahy leahy at crystal.harvard.edu
Tue Jul 14 18:34:12 CEST 2009

Hello all,

I have built MVAPICH2-1.4rc1 with Infiniband support on a CentOS 5.3 box and
am trying to build gromacs-4.0.5 with MPI support.

make is failing with the following error message:

mpicc -O3 -fomit-frame-pointer -finline-functions -Wall -Wno-unused
-funroll-all-loops -std=gnu99 -o grompp grompp.o
./.libs/libgmxpreprocess_mpi.a -L/usr/lib64 ../mdlib/.libs/libmd_mpi.a
../gmxlib/.libs/libgmx_mpi.a -lxml2 -lnsl -lfftw3f -lm -lX11

/usr/local/lib/libmpich.a(ibv_channel_manager.o):(.bss+0x10): multiple
definition of `debug'
first defined here
collect2: ld returned 1 exit status
make[3]: *** [grompp] Error 1

It looks like 'debug' is conflicting in both MVAPICH2 and in Gromacs.

Any suggestions?


Research Systems Administrator
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