[gmx-developers] BUG appears with intel-compilers
H.J.Risselada at rug.nl
Thu Jul 20 12:31:10 CEST 2006
On Thu, 20 Jul 2006 09:03:09 +0200
Berk Hess <hessb at mpip-mainz.mpg.de> wrote:
> H.J.Risselada wrote:
>> Dear GMX-users/devolopers,
>> I noticed a fatal bug in gromacs versions 3.3 (>3.3)
>> When this version is compiled by intel-compilers and
>> as a message passing interface (like the standard setup
>>on the SARA,
>> grid clusters) it remains in a "segfault" IN ANY CASE as
>>soon as the
>> non-bonded c.q bonded force routines are touched. When
>> and mpirun are used however this problem disappears. All
>> versions work smoothly on the same tpr files in any
>> Although this bug can be avoided, using GNU compilers on
>> processors will lose some computational efficiency.
>> Didn't feel brave enough yet myself, to track down an
>> dependend bug in the dark woods of the non-bonded force
> I can vaguely remember having heard of a problem like
> But what do you mean with mpirun?
> Many mpi implementations use a binary called mpirun.
lam package 7.1.1............
>Do you know if the error is related to the use of the
>intel compiler or the mpi implementation?
Not sure, I have to check the different combinations for
> Could you compile a version with CFLAGS+=-g as an option
>to configure and run with a debugger to find out where is crashes?
I wil have a look as soon as the temperature here drops
down and the mountain stages in the Tour are over.......
> PS Intel compilers will not make Gromacs significantly
> as most time is spent in the innerloops which are
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