[CP2K:5174] Regtest: obviously wrong results in TMC
smithfie... at gmail.com
Tue Apr 15 16:29:10 CEST 2014
Thank you for your advice.
As you suggested, the wrong values were generated because I run tests on a
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|NOTcalculatedTotal energy: -999
When I run test again on multiple core, these wrong results disappered.
Thanks for your help!.
On Monday, 14 April 2014 20:23:07 UTC+9, Michael wrote:
> 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
> > MPI 1.8 on TSUBAME 2.5 (arch file attached)
> > After compilation, I run regtest with reference to CP2k 2.5 branch
> > 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
> > (23 out of 27) ended with wrong results.
> > I don???t plan to use Monte Carlo, but I want to know whether these
> > 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, &
> success=success, error=error)
> IF(success) THEN
> 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).
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