Setting of env variables is obviously correct as indicated below. I am here
again for a double reason, first to ask if step 2c of readme on amber9 CD
should really be carried out as indicated, i.e., compiling serially with g95.
That question because I'll move as soon as possible to parallel compilation
with intel compilers (having already compiled and installed openmpi with
them).
In other words, will step 4 (compile with intels) compile everything with
intels or some non-parallelized modules will remain compiled with g95? Also,
also because it is not installed, I would prefer to avoid g95. Why not using
the same fortran compiler that I used for openmpi? Where the configure
(successful) command line was:
francesco.deb64:/usr/local/amber9/src$ ./configure
CC=/opt/intel/cce/9.1.042/bin/icc CXX=/opt/intel/cce/9.1.042/bin/icpc
F77=/opt/intel/fce/9.1.036/bin/ifort FC=opt/intel/fce/9.1.036/bin/ifort
--with-libnuma=/usr/lib
On that basis, would a correct command line for serial compilation be:
./configure F77=/opt/intel/fce/9.1.036/bin/ifort
FC=opt/intel/fce/9.1.036/bin/ifort
instead of using g95 or other fortran compiler?
If correct, what about the configure command line for parallel compilation
(dual core opterons linux debian amd 64 etch):
./configure -openmpi -p4 F77=/opt/intel/fce/9.1.036/bin/ifort
FC=opt/intel/fce/9.1.036/bin/ifort
Are those fortran compilations only, as neither C nor C++ compilers are
requested?
Thanks
francesco pietra
>
>
>
> --- Francesco Pietra <chiendarret.yahoo.com> wrote:
>
> > Date: Wed, 27 Jun 2007 07:30:09 -0700 (PDT)
> > From: Francesco Pietra <chiendarret.yahoo.com>
> > Subject: Fwd: Re: AMBER: $AMBERHOME on PATH
> > To: Amber <amber.scripps.edu>
> >
> > Please, see note about "printenv" below
> >
> > --- Francesco Pietra <chiendarret.yahoo.com> wrote:
> >
> > > Date: Tue, 26 Jun 2007 13:15:11 -0700 (PDT)
> > > From: Francesco Pietra <chiendarret.yahoo.com>
> > > Subject: Re: AMBER: $AMBERHOME on PATH
> > > To: amber.scripps.edu
> > >
> > > David:
> > > Following your warning that setting AMBERHOME must precede that of
> PATH...,
> > I
> > > commented out "PATH .." in my .bashrc. That failed to bring back the env
> > var
> > > AMBERHOME, while ":exe" disappered from PATH ... , as obtained from
> > printenv.
> > >
> > > Then I set in my .bashrc the following two lines:
> > >
> > > AMBERHOME=/usr/local/amber9
> > >
> > > PATH=$PATH:$AMBERHOME/exe; export AMBERHOME PATH
> > >
> > > Now
> > >
> > >
> > > $ echo $AMBERHOME
> > > /usr/local/amber9
> > >
> > >
> > >
> > > $ echo $AMBERHOME/exe
> > > /usr/local/amber9/exe
> > >
> > >
> > >
> > > $ printenv
> > >
> > > reports /usr/local/amber9/exe
> >
> > NOTE: of course the outcome of "printenv" should be read, inter alia, as
> > follows:
> >
> >
> > PATH=/home ............:/usr/local/amber9/exe
> >
> > and
> >
> > AMBERHOME=/usr/local/amber9
> >
> > >
> > >
> > > Are these settings correct?
> > >
> > > Thanks
> > >
> > > francesco
> > >
> > >
> > > --- "David A. Case" <case.scripps.edu> wrote:
> > >
> > > > On Tue, Jun 26, 2007, Francesco Pietra wrote:
> > > >
> > > > > I must have done something very silly while at the first steps of
> > > > installing
> > > > > amber9. After untarring as described in the readme on the CD, getting
> > > > > /usr/local/amber9
> > > > >
> > > > > I set (bash shell)
> > > > >
> > > > > $ AMBERHOME=/usr/local/amber9; export AMBERHOME
> > > >
> > > > Did you also put this in your .bashrc? AMBERHOME needs to be set
> before
> > > > you refer to it here:
> > > >
> > > > > Then I set in my .bashrc
> > > > >
> > > > > PATH=$PATH:$AMBERHOME/exe; export AMBERHOME PATH
> > > > >
> > > >
> > > > I'm just guessing here; maybe someone else will see some other problem.
> > > >
> > > > ...dac
> > > >
> > > > -----------------------------------------------------------------------
> > > > The AMBER Mail Reflector
> > > > To post, send mail to amber.scripps.edu
> > > > To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
> > > >
> > >
> > >
> > >
> > >
> > >
> >
>
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Received on Sun Jul 01 2007 - 06:07:09 PDT
