Hello again, I tried to build the parallel version. Though I had some progress, but still have problem. I created another Obj folder called ObjPar/ modified arch.make to include the MPI libraries.
MPI_INTERFACE=libmpi_f90.a MPI_INCLUDE=. MPI_INCLUDE2=/usr/include/openmpi-x86_64 Then I ran make and finally the binary of siesta was created. FYI, there are some mpi related files and libraries. For example, libmpi_f90.a, MPI/mpi_siesta.mod, MPI/libmpi_f90.a, mpi_siesta.mod, ...... However, when I run that binary file, still I see the SERIAL version in the output mahmood@cluster:~$ mpirun -np 2 /export/apps/chemistry/siesta-3.2/ObjPar/siesta < file.fdf Siesta Version: siesta-3.2 Architecture : x86_64-unknown-linux-gnu--unknown Compiler flags: f95 -g -O2 SERIAL version * Running in serial mode >> Start of run: 3-JUL-2016 22:46:47 Siesta Version: siesta-3.2 Architecture : x86_64-unknown-linux-gnu--unknown Compiler flags: f95 -g -O2 SERIAL version * Running in serial mode >> Start of run: 3-JUL-2016 22:46:47 And finally the execution aborted with error "ERROR STOP from Node" Any idea about that? Regards, Mahmood
