From a20fcf440dfe78411354585f725144806a7bf35e Mon Sep 17 00:00:00 2001 From: Adam Liwo Date: Fri, 28 Nov 2014 12:37:12 +0100 Subject: [PATCH] Updated INSTALL By Adam --- INSTALL | 52 +++++++++++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 51 insertions(+), 1 deletion(-) diff --git a/INSTALL b/INSTALL index 5a572b7..fff7d88 100644 --- a/INSTALL +++ b/INSTALL @@ -9,6 +9,12 @@ 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 *************************** @@ -18,7 +24,7 @@ of the package, as described in section 3. -- CMake 2.8.0 or later -- C compiler -- Fortran compiler - + -- MPI (for CSA and MREMD) === Basic Installation === @@ -90,5 +96,49 @@ message after runing cmake). If not you have two options: -DMPI_Fortran_INCLUDE_PATH=xxx -DMPI_Fortran_LIBRARY="xxx" +**************************** +2. 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 XDRFPBD 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. -- 1.7.9.5