[gmx-users] building 3.2.0_beta1 with MPI

[Malcolm Tobias]

I'm trying to build the latest beta version using MPI.  The non-MPI version
builds fine, but when I enable MPI it's failing to find the mpi enabled FFTW 
libraries.  Since I'm using the Intel Fortran compilers and a native version
of MPI, I had to set a few extra environmental variables for configure to be 
happy:

F77=efc
LIBS=-lmpi
FLIBS=-lmpi -L/opt/intel/compiler70/ia64/lib -L/usr/lib -lintrins -lIEPCF90 
-lF90 -limf -lm -lirc -lcxa -lunwind

I'm not sure whether these are interfering with the build, but thought I 
should mention it.

gcc -O6 -fomit-frame-pointer -finline-functions -Wall -Wno-unused 
-funroll-all-loops -o grompp topio.o toppush.o topcat.o topshake.o convparm.o 
tomorse.o sorting.o splitter.o dum_parm.o readir.o add_par.o topexcl.o 
toputil.o topdirs.o grompp.o  ../mdlib/.libs/libmd_mpi.a -L/usr/X11R6/lib 
-L/opt/intel/compiler70/ia64/lib -L/usr/lib ../gmxlib/.libs/libgmx_mpi.a 
/usr/local/lib/.libs/libsrfftw_mpi.a /usr/local/lib/.libs/libsfftw_mpi.a 
/usr/local/lib/libsrfftw.a /usr/local/lib/libsfftw.a 
/usr/X11R6/LessTif/Motif1.2/lib/libXm.so -lSM -lICE -lXt -lX11 -lmpi 
-lintrins -lIEPCF90 -lF90 -limf -lm -lirc -lcxa -lunwind -Wl,--rpath 
-Wl,/usr/X11R6/LessTif/Motif1.2/lib -Wl,--rpath 
-Wl,/usr/X11R6/LessTif/Motif1.2/lib
gcc: /usr/local/lib/.libs/libsrfftw_mpi.a: No such file or directory
gcc: /usr/local/lib/.libs/libsfftw_mpi.a: No such file or directory

I have the MPI enabled FFTW libraries installed under /usr/local/lib.  I'm not 
sure why gromacs would be looking under a .libs subdirectory, and only for 
the MPI libraries???

Malcolm


-- 
Malcolm Tobias
314.935.5289