Guide to installation of the UNRES package and its components *************************** 1. General information *************************** The most convenient way to install the package is using Cmake, as described in section 2. If your system does not run the required version of Cmake or installation does not work, do step-by-step compilation of the components of the package, as described in section 3. === Requirements === -- C compiler -- Fortran compiler (must understant the Fortran 77 instructions) -- MPI (for CSA and MREMD) *************************** 2. Installation using cmake *************************** === Requirements === -- CMake 2.8.0 or later -- C compiler -- Fortran compiler -- MPI (for CSA and MREMD) === Basic Installation === These instructions give a very basic overview of how to configure, compile and install UNRESPACK on most systems. If you are using unique install locations and/or libraries that are not automatically detected please consult the 'Advanced' section. 1. Create a 'build' directory in the package source directory. mkdir build cd build 2. Configure the build system cmake .. 3. Compile make 4. Install sudo make install === Advanced === The build system (CMake) provides mechanisms for specifying non-standard build parameters. Compilers & installation ------------------------ -DCMAKE_Fortran_COMPILER=xxx equal to name of Fortran Compiler you wish to use (ifort, gfortran) -DCMAKE_INSTALL_PREFIX=xxx specify the binaries installation prefix (default UNRESPACK_source_dir/bin) Force-fields ------------ -DUNRES_MD_FF=xxx compiles the MD versions with given force field. Options are: GAB, E0LL2Y. Default: GAB -DUNRES_CSA_FF=xxx compiles the CSA versions with given force field Options are: CASP3, ALPHA, BETA, ALPHABETA, CASP5, 3P, 4P. Default: 4P. Please read the online documentation on force fields available at http://unres.eu/unres#SECTION00090000000000000000 MPI --- MPI implementation on your system should be automatically detected ("MPI Found" message after runing cmake). If not you have two options: 1. Try setting the path to you MPI wrapper implementation -DMPI_Fortran_COMPILER=xxx MPI wrapper 2. If option 1 fails or your MPI implementation does not come with a compiler wrapper try setting both the MPI include and library paths manually. This will circumvent autodetection entirely. -DMPI_Fortran_INCLUDE_PATH=xxx -DMPI_Fortran_LIBRARY="xxx" **************************** 3. Step-by-step installation **************************** For this installation, you will need to visit each source directory (see doc/UNRESPACK.txt for directory structure). Specific installation instructions are in the documentation of of the particular components of the package (UNRES, WHAM, CLUSTER, XDRFPDB). Only general instructions are given here. 1. Go to the respective source directory. 2. Determine if any of the Makefiles present there matches your needs. The Makefiles for Inter Fortran and Gnu Fortran are present everywhere and are guaranteed to work (provided that your compiler/MPI installation is correct). Use this Makefile as the working Makefile If your system uses a different compiler, copy the most matching Makefile to your working Makefile (e.g., to Makefile_CRAY if you'll be working with Cray Fortran). 3. Make a symbolic link of the working Makefile to Makefile, e.g., ln -s Makefile_gfortran Makefile Before that, you'll need to remove the existing symbolic link (in the distribution, it points to Makefile_ifort). 4. Edit the Makefile to define MPI location, libraries, and the binaries directory and executalble names, if you want to use different location/names from those in the distribution Makefiles. The present locations are the subdirectories of the bin directory and executable names include package component, compiler, MPI information, and force field, e.g. unres_csa_gfort_MPICH_4P.exe stands for the CSA component, compiled with GNU Fortran in a parallel mode (using MPICH) to run calculations with the 4P force field. 5. For the components of XDRFPDB and in the directory cluster/unres/src, say make In other directories say make to create the respective executable. The compiler flags are specified for the 4P (also covers the 3P, and CASP5 ff), GAB (also covers E0G), and E0LL2Y force fields for all components; the CASP3 force field is also specified for the CSA and MINIM component.