Re: [AMBER] error on running sander.MPI

From: George Tzotzos <gtzotzos.me.com>
Date: Sun, 12 Dec 2010 15:46:39 +0100

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







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
>
>
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Received on Sun Dec 12 2010 - 07:00:04 PST
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