singh wrote:
Dear Mark,
Thanks for the reply.
I am using the following options for the electrostatics in the mdp file
coulombtype = pme
fourierspacing = 0.1
pmeorder = 4
optimize_fft = yes
ewald_rtol = 1.0e-5
ewald_geometry = 3dc
So if I understood you correctly, I have to change either fourier spacing or
my box size in order to get it running with -np 4
Hmm. If that's all the options relevant to electrostatics in your .mdp
file, then this looks weird enough to be a possible bug, given that
you're using a development version of mdrun.
First, update your CVS source, check this problem still happens. Then
try it for a small range of fourierspacing values around 0.1 and see
what behaviour you get. I suggest 0.08, 0.09, 0.1, 0.11, 0.12. If you
report what you find, please use gmxdump on the input .tpr to report on
nx/ny/nz.
On what I've seen so far, the automatic "choose nx/ny/nz suitable for
grid spacing and number of nodes" might be broken. With this test, we're
looking to see whether only choices of fourierspacing that produce
nx/ny/nz that are accidentally divisible by the number of nodes are the
only successful ones... The good news is the fix will be easy if this is
the problem.
Mark
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