[gmx-developers] BUG appears with intel-compilers

H.J.Risselada 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 
>>GNU compilers 
>> 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 
>>routine ;)
> I can vaguely remember having heard of a problem like 
>this before.
> 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 
>assembly code.
> Berk.
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