[CP2K:5174] Regtest: obviously wrong results in TMC

[Kaneta Yuske]

Hi, Michael

Thank you for your advice.

As you suggested, the wrong values were generated because I run tests on a 
single core.
In the output file, there exists warnings:
*** 13:04:46 WARNING in tmc_setup:tmc_redistributing_cores :: TMC need at 
***
 *** least 2 cores (one for master, one for worker)                       
 ***

TMC|NOTenoughProcessorsX= -999
TMC|NOTcalculatedTotal energy: -999

When I run test again on multiple core, these wrong results disappered.

Thanks for your help!.

Yusuke


On Monday, 14 April 2014 20:23:07 UTC+9, Michael wrote:
>
> Hi, 
>
> On Sun, Apr 13, 2014 at 10:00:00PM -0700, Kaneta Yuske wrote: 
> > I recently compiled popt version of CP2K 2.5.1 with gfortran 4.8.2 and 
> open 
> > MPI 1.8 on TSUBAME 2.5 (arch file attached) 
> > 
> > After compilation, I run regtest with reference to CP2k 2.5 branch 
> uploaded 
> > to sourceforge, but I got 98 wrong results out of 2469 tests. 
> > 
> > Most of the wrong results seemed to come from math library difference. 
> > However, TMC tests, which account for 23 out of 98 wrong results, showed 
> > totally different value like -999. Besides, Most of the test related to 
> TMC 
> > (23 out of 27) ended with wrong results. 
> > 
> > I don???t plan to use Monte Carlo, but I want to know whether these 
> wrong 
> > results are related to my compiling procedure. Does anyone help me? 
>
> In my experience, this happens at least partially if you run the 
> regtests on a single core, likely due to this code in tmc_setup.F: 
>
>     CALL tmc_redistributing_cores(tmc_env%tmc_comp_set, para_env, & 
>                                   
> ana_on_the_fly=tmc_env%tmc_comp_set%ana_on_the_fly, 
> & 
>                                   success=success, error=error) 
>
>     IF(success) THEN 
> [...] 
>     ELSE 
>       IF(tmc_env%params%print_test_output) THEN 
>         WRITE(output_unit,*)"TMC|NOTenoughProcessorsX= -999" 
>         WRITE(output_unit,*)"TMC|NOTcalculatedTotal energy: -999" 
>       END IF 
>     END IF 
>
> which apparently gets parsed by the regtest code for comparison.  So I 
> suggest to check the output of the failing tests.   
>
> Also, I believe setting a bogus energy on failure and exiting without 
> error is not in line with the rest of CP2K code and should possibly be 
> changed (if that is indeed the culprit). 
>
>
> Michael 
>
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