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.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.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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Received on Fri Apr 10 2009 - 01:10:00 PDT
