yes, I compiled with both -DMPI and -DREM flags
Carlos Simmerling wrote:
> did you compile with both MPI and REM specified?
>
> for REMD I strongly suggest upgrading to more recent
> Amber, such as 9 or perhaps 10 with it comes out. the REMD
> implementation has improved significantly.
>
> On Wed, Mar 19, 2008 at 9:35 AM, Guillaume Renvez <grenvez.laas.fr
> <mailto:grenvez.laas.fr>> wrote:
>
> I'm actually using the version 8 of Amber. the test cases I'm
> using are
> those in the folder $AMBERHOME/test/rem.
>
> Carlos Simmerling wrote:
> > something is not right about that, this is not text that amber9
> should
> > write.
> > please confirm which Amber version you are using for the executable
> > and which version of the test cases you are using.
> >
> > On Wed, Mar 19, 2008 at 9:13 AM, Guillaume Renvez
> <grenvez.laas.fr <mailto:grenvez.laas.fr>
> > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>> wrote:
> >
> > juste the REMD tests crash with the same error message:
> >
> > mdfil: Error unknown flag: -rem
> >
> > usage: sander [-O] -i mdin -o mdout -p prmtop -c inpcrd
> -r restrt
> > [-ref refc -x mdcrd -v mdvel -e mden -idip
> inpdip
> > -rdip rstdip -mdip mddip -inf mdinfo -radii radii]
> > Consult the manual for additional options.
> >
> > I run these tests on a Altix 3700 server administrated by a
> Linux (64
> > bit) system and the intel ifort compiler was used.
> >
> > Carlos Simmerling wrote:
> > > just the REMD ones, or none of them, or ?
> > > if the test acses fail, please let us know more about
> > > your system configuration- OS, compiler, MPI version, etc.
> > > Also copy the exact error messages that sander gives.
> > >
> > >
> > > On Wed, Mar 19, 2008 at 8:14 AM, Guillaume Renvez
> > <grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>
> > > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>>> wrote:
> > >
> > > Hi,
> > > no, the test cases do not work.
> > >
> > > Carlos Simmerling wrote:
> > > > do the test cases for REMD work?
> > > >
> > > > On Tue, Mar 18, 2008 at 1:07 PM, Guillaume Renvez
> > > <grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>
> > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>>
> > > > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>
> > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>>>> wrote:
> > > >
> > > > yes, and it also occurs when I add it in the
> command line:
> > > > mpirun -np 4 sander.REM -O -rem 1 -remlog
> remd.log -ng 2
> > > -groupfile
> > > > groupfile
> > > >
> > > > Carlos Simmerling wrote:
> > > > > this error occurs when you add -rem 1 to the
> groupfile?
> > > > >
> > > > > On Tue, Mar 18, 2008 at 12:21 PM, Guillaume Renvez
> > > > <grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>
> > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>>
> > > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>
> > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>>>
> > > > > <mailto:grenvez.laas.fr
> <mailto:grenvez.laas.fr> <mailto:grenvez.laas.fr
> <mailto:grenvez.laas.fr>>
> > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>>
> > > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>
> > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>>>>> wrote:
> > > > >
> > > > > now I've got the correct syntax, it's
> working fine
> > > with the
> > > > > command line:
> > > > >
> > > > > mpirun -np 4 sander.REM -O -ng 2 -groupfile
> > groupfile
> > > > >
> > > > > but if I add the flag '-rem 1', I still
> have the
> > same
> > > error
> > > > > message. do
> > > > > you think it is a compilation error, or
> can it be
> > > something
> > > > else?
> > > > >
> > > > > Carlos Simmerling wrote:
> > > > > > you don't specify all of those things on the
> > sander
> > > line, just
> > > > > the ng
> > > > > > and groupfile.
> > > > > > look at the test cases to see the proper
> > syntax. see
> > > if that
> > > > > helps or not.
> > > > > >
> > > > > >
> > > > > > On Tue, Mar 18, 2008 at 10:09 AM,
> Guillaume Renvez
> > > > > <grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>
> > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>>
> > > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>
> > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>>>
> > > > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>
> > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>>
> > > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>
> > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>>>>
> > > > > > <mailto:grenvez.laas.fr
> <mailto:grenvez.laas.fr>
> > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>>
> > > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>
> > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>>>
> > > > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>
> > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>>
> > > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>
> > <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>
> <mailto:grenvez.laas.fr <mailto:grenvez.laas.fr>>>>>>> wrote:
> > > > > >
> > > > > > Hi Amber users,
> > > > > > when I launch my replica exchange
> calculation
> > > via the
> > > > command:
> > > > > > mpirun -np 4 sander.REM -O -ng 2 -rem 1
> > -remlog
> > > rem.log -i
> > > > > remd.in <http://remd.in> <http://remd.in>
> <http://remd.in>
> > <http://remd.in> <http://remd.in>
> > > > > > <http://remd.in> -p
> > > > > > peptide.parm -c peptide.rst -o
> remd.out -x
> > > remd.mdcrd -r
> > > > > remd2.rst
> > > > > > -groupfile groupfile
> > > > > > where sander.REM is the executable
> which has
> > > been compiled
> > > > > with the
> > > > > > '-DREM' option, I got the error
> message :
> > > > > >
> > > > > > mdfil: Error unknown flag: -rem
> > > > > >
> > > > > > usage: sander [-O] -i mdin -o
> mdout -p
> > > prmtop -c
> > > > inpcrd
> > > > > -r restrt
> > > > > > [-ref refc -x
> mdcrd -v mdvel
> > > -e mden
> > > > -idip
> > > > > inpdip
> > > > > > -rdip rstdip -mdip mddip -inf mdinfo
> > -radii radii]
> > > > > > Consult the manual for additional
> options.
> > > > > >
> > > > > > does anyone have an idea of what the
> > problem is?
> > > > > >
> > > > > >
> > > > > > Guillaume
> > > > > >
> > > > >
> > > >
> > >
> >
> -----------------------------------------------------------------------
> > > > > > The AMBER Mail Reflector
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Received on Fri Apr 18 2008 - 21:12:16 PDT
