[gmx-users] ? particles communicated to PME node...

Justin A. Lemkul jalemkul at vt.edu
Thu May 14 01:33:07 CEST 2009

Pavel Semenyuk wrote:
> Thanks for quick answer.
> But I'd faced another problem. When I compile gromacs 4.0.5, it crash with error "Cannot
> find fftw3f library", instead of my FFTW is in single precision, and I'd exported to
> CPPFLAGS and LDFLAGS real paths for libs. What is reason?
> Thanks for help..

Then you've probably made a mistake specifying those particular locations.  If 
you compiled Gromacs successfully before, and have made no pertinent changes to 
the locations of these necessary headers/libraries, then it's time to check your 
procedure carefully.


> Best regards,
> Pavel I. Semenyuk
> Mark Abraham wrote: 
>> Pavel Semenyuk wrote:
>>    Dear gmx users,
>>    I run lipid bilayer simulations in parallel (gromacs v4.0.2), and I have fatal 
>>    error:
>>    4 particles communicated to PME node 2 are more than a cell length out of the 
>>    domain
>>    decomposition cell of their charge group
>>    How can I fix it? Thank you in advance
>> I suggest you start by upgrading to 4.0.5 in case it's caused by something that's been
>> fixed since 4.0.2. See http://www.gromacs.org/content/view/181/132/ for release notes.
>> Mark
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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