Dear Users,
I would like to know if it is possible to skip parellel test in amber 10?
If yes, how can I do it and what could be the consequences ?
Best regards
Albert Collins
On Sun, May 3, 2009 at 11:20 PM, Collins Nganou <nganoucollins.gmail.com>wrote:
>
> Thanks David,
>
> After set export DO_PARALLEL='mpirun -np 4'
>
> I receive the same error as before. I think the variable DO_PARALLEL is
> not recognised by amber10.
>
>
> make[1]: Leaving directory `/opt/amber10/test'
> cd rem_gb_2rep && ./Run.rem
> REM requires a parallel environment; skipping this test
> cd rem_gb_4rep && ./Run.rem
> REM requires a parallel environment; skipping this test
> cd rem_wat && ./Run.rem
> REM requires a parallel environment; skipping this test
> cd rem_hybrid && ./Run.rem
> REM requires a parallel environment; skipping this test
> cd sodium && ./Run.sodium
> TI can only be run parallel: set env var DO_PARALLEL
> Not running test, exiting.....
> cd pheMTI && ./Run.0
> diffing out.0.save with out.0
> PASSED
> ==============================================================
> cd pheMTI && ./Run.1
> diffing out.1.save with out.1
> PASSED
> ==============================================================
> cd pheMTI && ./Run.lambda0
> This test must be run in parallel
> make: *** [test.sander.TI] Error 1
>
>
> yours faithfully
>
> Collins
>
>
>
>
> On Thu, Apr 30, 2009 at 10:16 PM, David A. Case <case.biomaps.rutgers.edu>wrote:
>
>> On Thu, Apr 30, 2009, Collins Nganou wrote:
>>
>> > After doing some investigation, I discover that the variable
>> DO_PARALLEL
>> > is not recognised by Amber10.
>> > The variable was properly declared in my bashrc file as follow : alias
>> > DO_PARALLEL='mpirun -np 4'
>>
>> This is *not* the proper way. You need to set the DO_PARALLEL environment
>> variable, not a shell alias. For bash, type:
>>
>> export DO_PARALLEL='mpirun -np 4'
>>
>> (N.B.: this variable is only used for the test cases. When you run your
>> own
>> jobs, you need to call mpirun in the ordinary way.)
>>
>> ...dac
>>
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
>
>
>
>
>
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Received on Wed May 20 2009 - 14:43:04 PDT
