I’m assuming you have compiled OpenMPI with Intel Compiler. If you are not sure, you can look at Blog Entry
Compiling OpenMPI 1.6.5 with Intel 12.1.5 on CentOS 6
To get the source code from CPMD, please go to http://www.cpmd.org/
Step 1: From the CPMD Directory
cd ~/CPMD-3.13.2/SOURCE
./mkconfig.sh IFORT-AMD64-MPI > Makefile
Step 2: I’m using CentOS 6 internal Blas, lapack and atlas. Make sure your configure the one below.
#--------------- Default Configuration for IFORT-AMD64-MPI ---------------
SRC = .
DEST = .
BIN = .
FFLAGS = -pc64 -tpp6 -O2 -unroll
#LFLAGS = -L. -latlas_x86_64
LFLAGS = -L/usr/lib64/atlas -llapack -lblas
CFLAGS = -O2 -Wall -m64
CPP = /lib/cpp -P -C -traditional
CPPFLAGS = -D__Linux -D__PGI -DFFT_DEFAULT -DPOINTER8 -DLINUX_IFC \
-DPARALLEL
NOOPT_FLAG =
CC = mpicc
FC = mpif77 -c
LD = mpif77 -i-static
AR = ar
#----------------------------------------------------------------------------
Step 3: Compile CPMD
# make
If the compilation succeed, it should generate a cpmd.x executable.
Step 4: Pathing
Make sure your $PATH reflect the path of the executable cpmd.x. It is also important to ensure that you check that the libraries are properly linked to the executable
# ldd cpmd.x
Step 5: Test your executable. You have to go to CPMD Consortium to download the cpmd-test.tar.gz for testing.