2 # RPM specification file to make gromacs-mpi mdrun executable,
3 # and libraries. For the rest, use the gromacs (non-mpi) spec file.
6 # Main package - only dynamic libs, and no header files
8 Summary: Molecular dynamics package (parallel)
13 Group: Applications/Science
14 Prefix: /usr/local/gromacs
15 Requires: fftw-lammpi >=2.1.3 , lam = 6.5.2, gromacs = %{version}-%{release}
16 Source: ftp://ftp.gromacs.org/pub/gromacs/source/gromacs-%{version}.tar.gz
17 URL: http://www.gromacs.org
18 Packager: Erik Lindahl <lindahl@gromacs.org>
20 This is the MPI support files and mdrun executable of GROMACS,
21 a versatile and extremely well optimized package
22 to perform molecular dynamics computer simulations and
23 subsequent trajectory analysis. All auxiliary programs
24 and data files are located in the gromacs (non-mpi) package.
27 # The header files and static libraries go into gromacs-mpi-devel...
30 Summary: Header files and static libs for parallel GROMACS
31 Group: Applications/Science
33 Requires: fftw-lammpi >=2.1.3, fftw-lammpi-devel >=2.1.3, lam = 6.5.2, gromacs-%{version}-%{release}, gromacs-devel-%{version}-%{release}, gromacs-mpi-%{version}-%{release}
35 This package contains the static libraries for
36 the parallel GROMACS development. You will only need
37 it if you are hacking parallel mdrun stuff, and then
38 you probably want the full source anyway...
45 ./configure --program_suffix="_mpi"
49 make DESTDIR=${RPM_BUILD_ROOT} install-mdrun
52 rm -rf ${RPM_BUILD_ROOT}
55 # /etc/ld.so.conf should have been updated by the normal gromacs package.
56 # Overwrite the mdrun link - it should point to mdrun_mpi iso mdrun_nompi now!
57 (cd ${RPM_INSTALL_PREFIX}/%{_target}/bin && ln -sf mdrun_mpi mdrun)
61 # If we removed the gromacs-mpi package, while the non-mpi version is still present,
62 # we should restore the mdrun link:
63 (cd ${RPM_INSTALL_PREFIX}/%{_target}/bin && test ! -e mdrun && ln -s mdrun_nompi mdrun)
67 /usr/local/gromacs/%{_target}/bin/*
68 /usr/local/gromacs/share/top/*
69 /usr/local/gromacs/share/tutor/*
70 %docdir /usr/local/gromacs/share/html
71 /usr/local/gromacs/share/html/*
72 %docdir /usr/local/gromacs/man
73 /usr/local/gromacs/man/*
74 /usr/local/gromacs/%{_target}/lib/libgmx_mpi.so.1.0.0
75 /usr/local/gromacs/%{_target}/lib/libgmx_mpi.so.1
76 /usr/local/gromacs/%{_target}/lib/libmd_mpi.so.1.0.0
77 /usr/local/gromacs/%{_target}/lib/libmd_mpi.so.1
80 /usr/local/gromacs/share/template/*
81 /usr/local/gromacs/%{_target}/lib/libgmx_mpi.so
82 /usr/local/gromacs/%{_target}/lib/libgmx_mpi.a
83 /usr/local/gromacs/%{_target}/lib/libgmx_mpi.la
84 /usr/local/gromacs/%{_target}/lib/libmd_mpi.so
85 /usr/local/gromacs/%{_target}/lib/libmd_mpi.a
86 /usr/local/gromacs/%{_target}/lib/libmd_mpi.la
87 /usr/local/gromacs/include/*