Hi,
Just "mpirun -np something " and do not set ParallelOverK. By default
Siesta does parallelization over orbitals, so that each node gets a
piece of the problem. Thus you might be able to fit the big cell case
by distributing the run over several computers.
Regards,
Roberto
On 11/27/2014 09
Dear siesta users,
I want to relax my system including 504 atoms by Siesta code. Since the
simulated supercell is enough big, so I have used Γ point in the
calculation and I don’t need to do parallel calculation over k points (Is
it correct?). But after the running in the serial mode, I have face
I want to relax my system including 504 atoms by Siesta code. Since the
simulated supercell is enough big, so I have used Γ point in the
calculation and I don’t need to do parallel calculation over k points (Is
it correct?). But after the running in the serial mode, I have faced to the
error:
I
