Apologies. Fingers are sometimes quicker than the mind.
The installed compilers is gcc44.
Just in case this helps in the diagnostics.
Setting -np to 8 works.
pmemd.MPI with -np 12 also works.
Cheers
George
On Dec 12, 2010, at 3:46 PM, George Tzotzos wrote:
> Many thanks for the prompt reply.
>
> I'm using OSX 10.6.5 (2 x 2.93 GHz 6-Core Intel Xeon)
>
> The MPI is mpich2 and the compiler gcc installed from MacPorts
>
> The output file is attached.
>
> Many thanks
>
> George<heat.out>
>
>
>
>
> On Dec 12, 2010, at 3:32 PM, case wrote:
>
>> On Sun, Dec 12, 2010, George Tzotzos wrote:
>>>
>>> In the previous message mpirun -np was set to 12.
>>> Setting -np to 4 does not produce the same error. sander.MPI works.
>>
>> Can you tell us what version of MPI you are using, and which compilers and OS?
>> Also, what was in the output file? (That is, did the failure occur right
>> away?)
>>
>> Second, could you try the simulation without the &rst namelist? That facility
>> doesn't get used with minimization, and is not often used, so there might be a
>> bug lurking related to that.
>>
>> ...thanks...dac
>>
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Dec 12 2010 - 08:30:03 PST
