Ross Walker wrote:
> The neb runs are completely hosed and will need to be looked at ASAP. Here
> is some example output:
>
> possible FAILURE: check neb_gb_partial_01.out.dif
> /home/rcw/cvs_checkouts/amber11/test/neb-testcases/neb_gb_partial
> 103,104c103,105
> < NSTEP = 1 TIME(PS) = 0.00 TEMP(K) = 0.0 PRESS =
> 0.
> < Etot = -31.979 EKtot = 0.001 EPtot =
> -31.981
> ---
>> vlimit exceeded for step 0; vmax = **********
>> NSTEP = 1 TIME(PS) = 0.00 TEMP(K) = 11446.4 PRESS =
> 0.
>> Etot = 718.645 EKtot = 750.626 EPtot =
> -31.981
> 116a118
>> vlimit exceeded for step 1; vmax = **********
> 130a133
>> vlimit exceeded for step 2; vmax = **********
> 144a148
>> vlimit exceeded for step 3; vmax = **********
> 158a163
>> vlimit exceeded for step 4; vmax = **********
> etc
> etc
>
Hi Ross,
Did you get my email (cc'd to Dan and Carlos) about these ones
specifically? I concluded that it was a compiler bug; (ifort 10.1.018).
What version of ifort did you use?
> The ti_decomp_1 also has issues:
>
> possible FAILURE: check ti_decomp_1.out.dif
> /home/rcw/cvs_checkouts/amber11/test/ti_decomp
> 2c2
> < Amber 10 SANDER 2008
>> Amber 11 SANDER 2010
> 69c69
> < nstlim = 10, nscm = 999999999, nrespa = 1
>> nstlim = 10, nscm = 0, nrespa = 1
> 19499c19499
> < INTERNAL= 0.
>> INTERNAL= -3.5243
> 19500c19500
> < VDWAALS = 0. EEL = 19.8810
>> VDWAALS = 0.0238 EEL = -21.0686
> 19503c19503
> < INTERNAL= 0.
>> INTERNAL= -3.5243
> 19504c19504
> < VDWAALS = 0. EEL = 19.8810
>> VDWAALS = -0.5234 EEL = -21.4545
> 19508c19508
> < VDWAALS = 0. EEL = 0.
>> VDWAALS = 0.5472 EEL = 0.3859
> 19521c19521
> < TDC 7 0. 0. 9.940487732
>> TDC 1 0. 0.000041206 -0.011154263
> 19522c19522
> < TDC 18 0. 0. 9.940487732
>> TDC 2 0. 0.000048871 -0.045324314
> 19523c19523
> < PRINT DECOMP - SIDECHAIN ENERGIES
>> TDC 3 0. 0.000048871 -0.056511261
>
> This is way beyond rounding errors, even with having values printed to way
> too much precision for a test case in the output. Who is responsible for
> ti_decomp these days? They should probably look at this ASAP.
I think this fail has been present for a long while and was discussed
before on here the other week; Dave has cc'd Holger about it.
regards,
Mark
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Received on Wed Mar 24 2010 - 15:00:03 PDT
