Hello,
It looks like the problem might be in my mdp settings. I am using the
MARTINI force field which uses shift functions for both electrostatics and
vdw which are only available in the group-based cut-off scheme. OpenMP
doesn't seem to run with the group-based cut-off scheme, just Verlet.
If I switch the cut-off scheme to Verlet and change the vdw and
coulombtype to cut-off and then add in potential-shift-verlet as modifiers
I can get the system to run. However, in doing this, am I mucking up the
force field?
Thanks,
Mike
On Feb 26 2013, Mirco Wahab wrote:
Hi Mike
On 25.02.2013 17:25, toma0...@umn.edu wrote:
...
Estimated maximum distance required for P-LINCS: 0.810 nm
...
Domain decomposition grid 4 x 2 x 1, separate PME nodes 0
Do your runs use PME and/or P-LINCS?
Maybe you could point out the problem by disabling
each or both in yout .mdp file?
I tested some systems (without PME) on cygwin/gmx
4.6 that worked ok. Probably glitches with the
cygwin-provided fftw3?
Maybe you could try to compile fftwf 3.3.3
in single precision from source and link it to
your gromacs build.
http://www.fftw.org/fftw3_doc/Installation-on-Unix.html#Installation-on-Unix
M.
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
