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

[Michael Banck]

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