Anyone had performed Gromacs(v3.x - v3.3.3) with FFTW(v3.1) debugging using
OpenMPI(v-1.2.5 or v-1.2.6). I had properly configured OpenMPI with debug
option and also configured Gromacs alongwith FFTW succesfully. I can perform
p2bdbx_mpi, editconf_mpi, genbox_mpi, grompp_mpi compilation and finally
mdrun_mpi without any error or warning messages. But while executing
mdrun_mpi w.r.t mprun, I get libmpi.so.0 not found.
I had tried with LD_LIBRARY_PATH, forcefully mentioning PATH &
LD_LIBRARY_PATH in etc/bashrc file and also tried with providing softlink to
libmpi.so.0, but everytime I get same error message of "libmpi.so.0" not
I had check ldd and it's dependency of executable mdrun_mpi, checked it's
symbol table content, and finally all lib's configured for 64 bit with ELF
format but still getting same error of libmpi.so.0 not found while
performing GDB serial debugging with single node.
Note: I had performed GDB debugging for small MPI program(hello world) using
OpenMPI(v1.2.5/v1.2.6) wthout GROMACS association succesfully.
Any clue plz?