[gmx-developers] Zero cell size

Roland Schulz schulzr at ornl.gov
Tue Jul 22 19:30:04 CEST 2008

On Tue, Jul 22, 2008 at 10:52 AM, David van der Spoel <spoel at xray.bmc.uu.se>

> 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...
Yes here it is also Cray. Building works also very good with GNU and
Pathscale but the Profiling Tools work often better with PGI because PGI is
their default.

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