[gmx-developers] Zero cell size

David van der Spoel spoel at xray.bmc.uu.se
Tue Jul 22 16:52:55 CEST 2008

Axel Kohlmeyer wrote:
> On Tue, 22 Jul 2008, Roland Schulz wrote:
> hi roland,
> RS> Sorry for making the thread confusing by replying to myself.
> RS> 
> 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> 
> 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...
You said the word: Cray. As with IBM their salesforce are smarter than 
their engineers and these boxes are popping up like mushrooms at least 
in europe. And they make it very difficult to compile stuff with 
something else then PGI compilers...

David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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