[gmx-developers] Zero cell size

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Tue Jul 22 16:44:49 CEST 2008

On Tue, 22 Jul 2008, Roland Schulz wrote:

hi roland,

RS> Sorry for making the thread confusing by replying to myself.
RS> The error: "The maximum allowed number of cells is: X 0 Y 0 Z 5" must have
RS> been caused by a bad build. I couldn't reproduce it after rebuilding again.
RS> The error: "The X-size (0.000000) times" seems to be caused by PGI 7.1.6,
RS> because PGI 7.2 and Gcc produce correct results.

why do you even try to compile with PGI? i only would only do it after
getting paid for the debugging. in my experience the PGI C/C++ compilers 
always have been bug ridden (much more than their fortran 77/90 compilers
which have their own share of problems, particularly pgf90).
i've been testing them on and off for 10 years now, and produce with
few exceptions significantly slower executables than gcc or intel.

having PGI compilers as default (and no viable alternative to pgf90)
has caused our group a great deal of grief on cray xt3 machines and
cost me a lot of time finding and implementing workarounds...


RS> My FFT isn't integrated yet ;-). (waiting on the PME refactoring by Erik)
RS> Roland
RS> >
RS> >
RS> > --
RS> > David van der Spoel, Ph.D., Professor of Biology
RS> > Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
RS> > Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205. Fax: +4618511755.
RS> > spoel at xray.bmc.uu.se    spoel at gromacs.org   http://folding.bmc.uu.se
RS> >
RS> > _______________________________________________
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RS> >

Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
If you make something idiot-proof, the universe creates a better idiot.

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