Installing CPMD with OpenMPI, Intel Compilers and MKL

Thie is a continuation of the blog CPMD Consortium

I was compiling CPMD with OpenMPI, Intel Compilers and MKL on CentOS 5.4. It was tough until I stumble onto this blog Install CPMD by craigb (http://cheminsilico.blogspot.com/). I used the recommendation with minor tweak and it works right out of the box!

The University of Sydney Silica Cluster has also written some information on how to compile CMPD in their environment. For more information take a look at How to compile cpmd (No Gromos QMMM)



Step 1: From the CPMD Directory

cd ~/CPMD-3.13.2/SOURCE
./mkconfig.sh IFORT-AMD64-MPI > Makefile

Step 2:  Edit the Makefile to

FFLAGS = -pc64 -O2 -unroll
LFLAGS = -L/opt/intel/mkl/10.0.3.020/lib/em64t -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
CPPFLAGS = -D__Linux -D__PGI -DFFT_DEFAULT -DPOINTER8 -DLINUX_IFC -DPARALLEL
CC = mpicc -cc=icc
FC = mpif90 -fc=ifort -c
LD = mpif90 -fc-ifort -i-static

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.