Copyright © 1998–2009 by A. Miyoshi, Univ. Tokyo
SSUMES - Installation
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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. Even with the binary files, the source package may also be unpacked to use sample input files. Unzip ssumes.zip as;
    unzip ssumes.zip
  5. You may use other tools, including the built-in tool on Windows ME or later, for unpacking if you do not have unzip.

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