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)
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Received on Tue Sep 08 2015 - 09:00:04 PDT
