AMBER Archive (2009)

Subject: Re: [AMBER] Failures of tests

From: Per Jr. Greisen (pgreisen_at_gmail.com)
Date: Wed Apr 08 2009 - 11:17:16 CDT

Hi,

In the directory I execute the command
./Run.dinuc_plpt

which generates the earlier mentioned error
SANDER: Dinucleoside restrained with new plane-point angle
        restraint that was defined with new natural
        language restraint input.
Arithmetic Exception
  ./Run.dinuc_plpt: Program error

the files generated in the directory are
gbin
mdout.dinucAU_plpt

the last is empty while the first contains
Plane-Point Test w/ an isolated AU pair
 &cntrl
   nstlim=10, cut=99.0, igb=1, saltcon=0.1,
   ntpr=1, ntwr=100000, ntt=3, gamma_ln=0.0,
   ntx=5, irest=1,
   ntc=2, ntf=2, tol=0.000001,
   dt=0.001, ntb=0,
   nmropt=1,
 /
 &wt type='DUMPFREQ', istep1=1 /
 &wt type='END' /
DISANG=dinuc_plpt.rst
DUMPAVE=dinuc_plpt_vs_t
LISTIN=POUT
LISTOUT=POUT

which looks like the input file

On Wed, Apr 8, 2009 at 5:57 PM, Seetin, Matthew
<Matthew_Seetin_at_urmc.rochester.edu> wrote:
> Did you get out files for those runs?  At what point did they fail?  Look in the plane_plane_restraint subdirectory for mdout.dinucAU_plpt.  I'm not sure exactly which of the QMMM tests failed for you, though.
>
> --Matt Seetin
>
>
> -----Original Message-----
> From: amber-bounces_at_ambermd.org on behalf of Per Jr. Greisen
> Sent: Wed 4/8/2009 11:41 AM
> To: AMBER Mailing List
> Subject: [AMBER] Failures of tests
>
> Hi all,
>
> After having installed amber10 on a SunOS I want to test if it
> correctly installed. I get some problem for both the serial as well as
> the parallel version of amber which I am not quit sure how to resolve
> the problem.
> The problems are more or less the same for serial as well as parallel
> - I start by making the test
>
> make test.serial
>
> which gives me the following errors
>
> cd plane_plane_restraint && ./Run.dinuc_plpt
> SANDER: Dinucleoside restrained with new plane-point angle
>        restraint that was defined with new natural
>        language restraint input.
> Arithmetic Exception
>  ./Run.dinuc_plpt:  Program error
> *** Error code 1
> make: Fatal error: Command failed for target `test.sander.BASIC'
>
> the same for
>
> test.sander.QMMM.nopar
> test.sander.QMMM
>
> I think this might be a compiler issue between sun compiler versus
> other compilers maybe with floating point exception or division by
> zero(ftrap=%none?)...
>
> Any help or comments appreciated thanks in advance
>
> Best regards
>
> Per
>
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