[gmx-users] Installation Problems with Gromacs4.6

[Abhishek Acharya]

Hello Gromacs Users.
I have been trying to install Gromacs4.6 on our HPC facility. I think I
have correctly provided all the necessary mpi and fftw library paths. But
when i try to run configure it gives me the following error:

 CMake Error at cmake/FindFFTW.cmake:105 (message):
   Could not find fftwf_plan_r2r_1d in
   /home/aacharya/softwares/fftw-3.3.3/lib/libfftw3f.so, take a look at the
   error message in
   /home/aacharya/softwares/gromacs-4.6/build/CMakeFiles/CMakeError.log to
   find out what went wrong.  If you are using a static lib (.a) make sure
you
   have specified all dependencies of fftw3f in FFTWF_LIBRARY by hand (e.g.
   -DFFTWF_LIBRARY='/path/to/libfftw3f.so;/path/to/libm.so') !
 Call Stack (most recent call first):
   CMakeLists.txt:894 (find_package)

As suggested here I looked into the CMakeError.log file of which I can't
make any sense.

Source file was:
#include <mpi.h>
int main(void) {
  void* buf;
  MPI_Allreduce(MPI_IN_PLACE, buf, 10, MPI_FLOAT, MPI_SUM, MPI_COMM_WORLD);
}
Determining if the function fftwf_plan_r2r_1d exists in the
/home/aacharya/softwares/fftw-3.3.3/lib failed with the following output:
Change Dir: /home/aacharya/softwares/gromacs-4.6/build/CMakeFiles/CMakeTmp

Run Build Command:/usr/bin/gmake "cmTryCompileExec2668319475/fast"
/usr/bin/gmake -f CMakeFiles/cmTryCompileExec2668319475.dir/build.make
CMakeFiles/cmTryCompileExec2668319475.dir/build
gmake[1]: Entering directory
`/home/aacharya/softwares/gromacs-4.6/build/CMakeFiles/CMakeTmp'
/home/aacharya/softwares/cmake-2.8.10.2/bin/cmake -E cmake_progress_report
/home/aacharya/softwares/gromacs-4.6/build/CMakeFiles/CMakeTmp/CMakeFiles
1
Building C object
CMakeFiles/cmTryCompileExec2668319475.dir/CheckFunctionExists.c.o
/usr/bin/cc   -Wextra -Wno-missing-field-initializers -Wno-sign-compare
-Wall -Wno-unused -Wunused-value   
-DCHECK_FUNCTION_EXISTS=fftwf_plan_r2r_1d   -o
CMakeFiles/cmTryCompileExec2668319475.dir/CheckFunctionExists.c.o   -c
/home/aacharya/softwares/cmake-2.8.10.2/Modules/CheckFunctionExists.c
Linking C executable cmTryCompileExec2668319475
/home/aacharya/softwares/cmake-2.8.10.2/bin/cmake -E cmake_link_script
CMakeFiles/cmTryCompileExec2668319475.dir/link.txt --verbose=1
/usr/bin/cc   -Wextra -Wno-missing-field-initializers -Wno-sign-compare
-Wall -Wno-unused -Wunused-value   
-DCHECK_FUNCTION_EXISTS=fftwf_plan_r2r_1d  
-L/home/aacharya/softwares/fftw-3.3.3/lib
CMakeFiles/cmTryCompileExec2668319475.dir/CheckFunctionExists.c.o  -o
cmTryCompileExec2668319475 -rdynamic -lm
CMakeFiles/cmTryCompileExec2668319475.dir/CheckFunctionExists.c.o: In
function `main':
CheckFunctionExists.c:(.text+0x15): undefined reference to
`fftwf_plan_r2r_1d'
collect2: ld returned 1 exit status
gmake[1]: *** [cmTryCompileExec2668319475] Error 1
gmake[1]: Leaving directory
`/home/aacharya/softwares/gromacs-4.6/build/CMakeFiles/CMakeTmp'
gmake: *** [cmTryCompileExec2668319475/fast] Error 2


Kindly help. I tried installing 4.5.6 and it got installed without any
such problems. I need 4.6 because my tpr files are produced in Gromacs4.6
and I am using the Verlet cutoff scheme.
Thanks in advance
With Regards
Abhishek Acharya