Hi Priti,
Can you let me know some more details about your system please. That is the
operating system version, processor type (is it an Intel chip? P4 or
P4_EM64T?) and most importantly the compiler version you are using. If you
are using ifort do:
ifort -V and let me know what it says.
I have seen problems with the targetted MD test cases due to buggy
compilers. The intel compilers are notorious for being buggy. Especially any
of the version 8.0 ones. I recommend either:
v9.0.033 or v8.1.023
Both of these versions work fine for me.
Also let me know the options you used for configure (or alternatively copy
me your $AMBERHOME/src/config.h file).
Anyway, if you can send me more details I can try and help some more.
All the best
Ross
/\
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|\oss Walker
| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk | PGP Key available on request |
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> -----Original Message-----
> From: owner-amber.scripps.edu
> [mailto:owner-amber.scripps.edu] On Behalf Of Priti Hansia
> Sent: Wednesday, May 03, 2006 05:02
> To: amber.scripps.edu
> Subject: Re: AMBER: Error while running test.serial in Amber9
>
>
> I had looked at the .dif files and only some values were differnet. I
> actually wanted to point out the last error:
>
> >>cd tgtmd/minimize; ./Run.tgtmin
> >>SANDER: Targeted minimization
> >> ./Run.tgtmin: Program error
> >>make: *** [test.sander.BASIC] Error 1
>
> I checked the 'tgtmin.out' file and following was written at
> the end of
> the file:
>
>
> 5. REFERENCE ATOM COORDINATES
>
>
> | INFO: Old style inpcrd file read
>
> Error in group input::atommask.f::residue_numlist
> error reading residue number
>
> I have no idea why it gave problem why test run. Should I fix
> something
> before running it ?
>
> Thanks,
>
> -Priti
>
>
>
> > did you look at the output .dif files as it is
> > telling you? what are the differences?
> >
> > Priti Hansia wrote:
> >
> >>Dear users,
> >>
> >>I have successfully installed Amber9 (serial) on my pc.
> After that I was
> >>testing the basic AMBER distribution as instructed. It was
> doing fine
> >>until it gave the following problem:
> >>
> >>cd tgtmd/change_target; ./Run.tgtmd
> >>SANDER: Targeted MD with changing target
> >>diffing tgtmd.out.save with tgtmd.out
> >>possible FAILURE: check tgtmd.out.dif
> >>==============================================================
> >>cd tgtmd/change_target.rms; ./Run.tgtmd
> >>SANDER: Targeted MD with changing target and fit/rmsd
> >> to different regions
> >>diffing tgtmd.out.save with tgtmd.out
> >>possible FAILURE: check tgtmd.out.dif
> >>==============================================================
> >>cd tgtmd/change_target.ntr; ./Run.tgtmd
> >>SANDER: Targeted MD with changing target and restraints
> >>diffing tgtmd.out.save with tgtmd.out
> >>PASSED
> >>==============================================================
> >>cd tgtmd/conserve_ene; ./Run.tgtmd
> >>SANDER: Targeted MD energy conservation test
> >>diffing tgtmd.out.save with tgtmd.out
> >>possible FAILURE: check tgtmd.out.dif
> >>==============================================================
> >>cd tgtmd/minimize; ./Run.tgtmin
> >>SANDER: Targeted minimization
> >> ./Run.tgtmin: Program error
> >>make: *** [test.sander.BASIC] Error 1
> >>
> >>and it didnt complete the test run. Can anybody please tell
> me why it has
> >>happened ?
> >>
> >>Thanks in advance.
> >>
> >>-Priti
>
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Received on Thu May 04 2006 - 17:10:37 PDT
