Hi Dan,
Thanks for the quick reply.
Configure runs ok now.
I figured that then I needed to do:
make clean; make openmp
This has created:
$AMBERHOME/bin/cpptraj.OMP
Thanks,
Marc
On 8 September 2015 at 16:43, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Hi,
>
> The standalone cpptraj configure script does not automatically assume
> you want to use libraries from your AMBERHOME directory. To direct it
> to do so use the '-amberlib' configure flag to use netcdf and math
> libraries from AMBERHOME:
>
> ./configure -openmp -amberlib gnu
>
> Hope this helps,
>
> -Dan
>
> On Tue, Sep 8, 2015 at 9:32 AM, Marc van der Kamp
> <marcvanderkamp.gmail.com> wrote:
> > Dear all,
> >
> > I would like to install cpptraj with openmp.
> > I first followed the instructions from:
> > http://dev-archive.ambermd.org/201107/0005.html
> >
> > So I did:
> > cd $AMBERHOME/AmberTools/src/cpptraj
> > ./configure -openmp gnu --with-netcdf=$AMBERHOME
> >
> > Using gnu compilers
> > Using NETCDF in /panfs/panasas01/chem/chmwvdk/amber14
> > Installing cpptraj binary to
> > /panfs/panasas01/chem/chmwvdk/amber14/AmberTools/src/cpptraj/bin
> > Using OPENMP
> > Testing C compiler:
> > OK
> > Testing C++ compiler:
> > OK
> > Testing Fortran compiler:
> > OK
> > Checking BZLIB
> > OK
> > Checking ZLIB
> > OK
> > Checking NetCDF
> > OK
> > Checking ARPACK/LAPACK/BLAS
> > ./configure: line 86: ./testp: No such file or directory
> > Error: Unable to compile using:
> > g++ -O3 -Wall -fopenmp -DHASBZ2 -DHASGZ -DBINTRAJ
> > -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64
> > -I/panfs/panasas01/chem/chmwvdk/amber14/include -o testp testp.cpp
> > -larpack -llapack -lblas -lgfortran -w
> > Please check your compiler settings or configure flags. Error follows:
> > --------------------
> > /usr/bin/ld: cannot find -larpack
> > collect2: error: ld returned 1 exit status
> > --------------------
> >
> > This is despite having $AMBERHOME/lib/libarpack.a
> > (I also have $HOME/ARPACK/libarpack.a and I tried including that in the
> > LD_LIBRARY_PATH, but to no avail - same error as above.)
> > What should I do to resolve this?
> >
> > Thanks,
> > Marc
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
>
>
> --
> -------------------------
> Daniel R. Roe, PhD
> Department of Medicinal Chemistry
> University of Utah
> 30 South 2000 East, Room 307
> Salt Lake City, UT 84112-5820
> http://home.chpc.utah.edu/~cheatham/
> (801) 587-9652
> (801) 585-6208 (Fax)
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Tue Sep 08 2015 - 09:30:03 PDT
