I'm new with SIESTA. I tested an optimization of H2O with both serial and
parallel using the same .fdf and .psf file. Funny thing happened when they
give total different results. The serial version seems correct.
Hi, it looks very strange, since the total energies after the first CG
step are the same, but the forces are different.
Maybe there is some bug making some erroneous communication between
nodes when calculating forces.
Try to do calculations with
Blocksize 2
instead of 12, that you have now. Bigger blocksize is needed for very
big systems.
In you case of H2O with such a big BlockSize I would end up with program
terminated with SIGSEGV error.
