[gmx-developers] Zero cell size

Roland Schulz schulzr at ornl.gov
Tue Jul 22 07:53:25 CEST 2008

On Tue, Jul 22, 2008 at 12:33 AM, David van der Spoel <spoel at xray.bmc.uu.se>

> Roland Schulz wrote:
>> Hi,
>> now I get:
>> The maximum allowed number of cells is: X 0 Y 0 Z 5
>> Both with or without dlb. The system dimensions are the same in all three
>> dimensions.
>> With the old binary it still works without dlb.
>> I was using an old version of grompp but also with a current grompp I get
>> this error.
>> Could you send me your working tpr file? I would like to check whether it
>> is the input system our the different compilation/platform.
>> Because this is not only with this input
>>  Did you run the test set?
> Anything other out of the ordinary with your installation? (e.g. your own
> FFT routines :)).

Sorry for making the thread confusing by replying to myself.

The error: "The maximum allowed number of cells is: X 0 Y 0 Z 5" must have
been caused by a bad build. I couldn't reproduce it after rebuilding again.

The error: "The X-size (0.000000) times" seems to be caused by PGI 7.1.6,
because PGI 7.2 and Gcc produce correct results.

My FFT isn't integrated yet ;-). (waiting on the PME refactoring by Erik)


> --
> 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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