Install CPMD

CPMD is massively parallel code. There is little point running it serially as it will literally take forever to do anything useful. I'm providing the instructions I used to compile the parallel version on our HPC facility, therefore they may need altering for your computer.

Some technical details:

• CPMD 3.13.1
• Intel compilers/MKL 10.1
• openSUSE 10.3, 64-bit

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

# In Makefile alter
FFLAGS = -pc64 -O2 -unroll
LFLAGS = -L/opt/intel/mkl/10.0.3.020/lib/em64t -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
CC = mpicc -cc=icc
FC = mpif90 -fc=ifort -c
LD = mpif90 -fc-ifort -i-static

Run make, hopefully it will compile happily, copy cpmd.x to somewhere on your $PATH.

It would be wise to test your binary. First download cpmd-test.tar.gz from the contrib section of the downloads (tests are not included with the source). Run as mpisub 5x2 cpmd.x inp-1 or similiar depending on your setup. This command would use 5 dual processor computers.