Copyright © 1998–2009 by A. Miyoshi, Univ. Tokyo
SSUMES - Installation
[Top]   < Prev Step | Next Step >

SSUMES - Installation

Unpacking
  1. Change directory to where ssumes.zip has been copied.
  2. Unzip ssumes.zip as;
    unzip ssumes.zip
  3. SSUMES source files are unpacked in the newly created directory ./ssumes/source.
  4. SSUMES sample input files can be found in ./ssumes/sample.
  5. Modified UNIMOL source files are unpacked in the newly created directory ./ssumes/unimol.
  6. HTML document files can be found in ./ssumes/doc.
Building SSUMES components
* Skip this and next part, and go to MS-Windows binaries when you are to use compiled binary for MS-Windows.
  1. Change directory to newly created directory ssumes/source.
  2. Investigate sample make-files and edit one if necessary to fit your environment and platform. Followings are short descriptions of sample make files:
    makeGnu.make for GNU compilers on Unix platforms including Cygwin
    makeIntelLinux.make for Intel compilers on Linux
    makeIntelWin.make for Intel compilers on MS-Windows
  3. Build (compile and link) using the make-file as;
    make -f make-file-name
    for Unix platforms including Cygwin on MS-Windows, or
    nmake -f make-file-name
    for genuine Intel compilers for MS-Windows.
  4. It should be noted that the most time-consuming calculations in SSUMES components uses LAPACK / BLAS routines and the performance may be significantly improved by using system-optimized LAPACK / BLAS such as Intel® MKL.   There are some commented-out examples in the make files, and the make-files used in our local machines can be found in the source/local_make directory.   When using Intel® MKL on multiple-core machines, control the number of threads by OMP_NUM_THREADS environment variable.
  5. Remove the intermediate files by;
    (n)make -f make-file-name clean
Building UNIMOL components
  1. Change directory to newly created directory ssumes/unimol.
  2. Investigate sample make-files and edit one if necessary to fit your environment and platform.
  3. Build (compile and link) using the make-file as;
    make -f make-file-name
    for Unix platforms including Cygwin on MS-Windows, or
    nmake -f make-file-name
    for genuine Intel compilers for MS-Windows.
  4. These programs do not use LAPACK or BLAS.
  5. Remove the intermediate files by;
    (n)make -f make-file-name clean
MS-Windows binaries
  1. For MS-Windows, for which the building tools are not provided with the system, pre-built binary files may be useful.
  2. Unpack the pre-built MS-Windows binaries as;
    unzip ssumes-win32-binary.zip
  3. Binary executable files can be found in ./ssumes-win32-binary.
  4. Binary files in ./ssumes-win32-binary/MKLversion are executable statically linked with Intel® MKL.   The dynamic linking files of OpenMP (libiomp5md.dll and 1041/libiomp5UI.dll) must reside in the path with this structure kept.   These executables will run approx. 30–40% faster than non-MKL version on singlce processor machines and about twice faster on dual-core machines.   Une OMP_NUM_THREADS environmental variable to reduce the number of threads (default is the number of the processors found on the system).
  5. Even with the binary files, the source package may also be unpacked to use sample input files. Unzip ssumes.zip as;
    unzip ssumes.zip
  6. You may use other tools, including the built-in tool on Windows ME or later, for unpacking if you do not have unzip.

[Top]   < Prev Step | Next Step >