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 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists