Thursday, August 18, 2016

Compiling CPMD-3.17.1 with Intel- 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

Step 1: From the CPMD Directory
cd ~/CPMD-3.13.2/SOURCE
./ 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
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.

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