Compiling CPMD-3.17.1 with Intel-13.0.1.117 and OpenMPI-1.8.3

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.