Hi. Anyone had performed GDB debugging for Gromacs(v3.x - v3.3.3) application with FFTW(v3.1) 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 found. 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? BR
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