3 -- CMake 2.8.0 or later
8 === Basic Installation ===
10 These instructions give a very basic overview of how to configure, compile and
11 install UNRESPACK on most systems. If you are using unique install locations
12 and/or libraries that are not automatically detected please consult the 'Advanced'
15 1. Create a 'build' directory in the package source directory.
20 2. Configure the build system
35 The build system (CMake) provides mechanisms for specifying non-standard
39 Compilers & installation
40 ------------------------
42 -DCMAKE_Fortran_COMPILER=xxx equal to name of Fortran Compiler you wish to use
45 -DCMAKE_INSTALL_PREFIX=xxx specify the binaries installation prefix
46 (default UNRESPACK_source_dir/bin)
51 -DUNRES_MD_FF=xxx compiles the MD versions with given force field.
52 Options are: GAB, E0LL2Y. Default: GAB
54 -DUNRES_CSA_FF=xxx compiles the CSA versions with given force field
55 Options are: CASP3, ALPHA, BETA, ALPHABETA, CASP5, 3P, 4P. Default: 4P.
57 Please read the online documentation on force fields available at
58 http://unres.eu/unres#SECTION00090000000000000000
64 MPI implementation on your system should be automatically detected ("MPI Found"
65 message after runing cmake). If not you have two options:
67 1. Try setting the path to you MPI wrapper implementation
69 -DMPI_Fortran_COMPILER=xxx MPI wrapper
71 2. If option 1 fails or your MPI implementation does not come with a compiler wrapper
72 try setting both the MPI include and library paths manually. This will circumvent
73 autodetection entirely.
75 -DMPI_Fortran_INCLUDE_PATH=xxx
76 -DMPI_Fortran_LIBRARY="xxx"