ABINIT Discussion Forums

hello
I have a 2-processor computer, I need to use the parallel version of abinit because I'm working whit solids with a very big unit cell,
then I would like to know how to compile abinit 6.4 wiht MPI, for performing parallel calculations

thanks

Hi Raff,

To compile in parallel you need to make sure you have MPI libraries and a fortran compiler installed. You can check by typing:

"which mpif90" (without the quotes) and hitting enter.

If it displays a path you're in business, now you can extract the abinit source code and run:

"./configure --enable-mpi"

double check the output to make sure MPI support is enabled and everything is OK.

now type "make mj2" sit back and go get a coffee and you should have mpi-enabled abinit.

to install type "sudo make install" (you'll need sudo / root access to do this)

Hi

Just a comment, but I'm note sure that a 2-cpu computer will be powerful enough to run calculations on a "very big unit cell". You might have problems with memory load on each one of the cpu.

thanks!!!
for run an Abinit calculation, I use
mpirun -np 2 -machinefile xxxx abinit <name.files> &log

but I don't understand what I have to put for the option machinefile

thanks again

for run an Abinit calculation, I use
mpirun -np 2 -machinefile xxxx abinit <name.files> &log
but I don't understand what I have to put for the option machinefile

On my 8-core Mac Pro I simply use

mpirun -np 8 abinit < in.files >& in.log &

that is, without a machinefile xxxxx analog. You might try that.
Best wishes, DMW