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.

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.

CPMD consortium

The CPMD code is a parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.