A simple Example of a Parallel Run
Ensure that you have the MKL and IFORT environment variables in your bashrc file.
$ vim ~/.bashrc
you have to see this two lines (at the end of file)
source /opt/intel/fc/10.1.021/bin/ifortvars.sh source /opt/intel/mkl/10.1.1.019/tools/environment/mklvars32.sh
if you don't have its include this lines and
source ~/.bashrc
Check that your mpi compiler use Intel and not gfortran(default value).
For this, edit as root, the file mpif90.openmpi-wrapper-data.txt
# vim /usr/share/openmpi/mpif90.openmpi-wrapper-data.txt
replace the line
compiler=gfortran
by
compiler=ifort
return to the normal user account.
# exit $
Ensure that you have the mpi commands.
Check that you have the mpirun and mpif90 commands with
$ mpirun -V $ mpif90 -v
Recompile espresso to parallel use.
To recompile espresso, go to your espresso directory and run again the commands.
$ ./configure $ make clean $ make pw
Now download the instructions tutorial_para.pdf
You have to work with this exercise example_para.tar.gz
To run
$mpirun -np 2 /where/is/the/executable/executable < input > output
here -np 2 means 2 processors, you can run with more processors if you want ;-)