Copyright © 1998–2009 by A. Miyoshi,
Univ. Tokyo
SSUMES - Installation
SSUMES - Installation
Unpacking
- Change directory to where
ssumes.zip
has been copied.
- Unzip
ssumes.zip
as;
unzip ssumes.zip
- SSUMES source files are unpacked in the newly created directory
./ssumes/source
.
- SSUMES sample input files can be found in
./ssumes/sample
.
- Modified UNIMOL source files are unpacked in the newly created directory
./ssumes/unimol
.
- 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.
- Change directory to newly created directory
ssumes/source
.
- 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 |
- 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.
- 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.
- Remove the intermediate files by;
(n)make -f make-file-name clean
Building UNIMOL components
- Change directory to newly created directory
ssumes/unimol
.
- Investigate sample make-files and edit one if necessary to fit
your environment and platform.
- 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.
- These programs do not use LAPACK or BLAS.
- Remove the intermediate files by;
(n)make -f make-file-name clean
MS-Windows binaries
- For MS-Windows, for which the building tools are not provided with
the system, pre-built binary files may be useful.
- Unpack the pre-built MS-Windows binaries as;
unzip ssumes-win32-binary.zip
- Binary executable files can be found in
./ssumes-win32-binary
.
- 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).
- Even with the binary files, the source package may also be unpacked
to use sample input files.
Unzip
ssumes.zip
as;
unzip ssumes.zip
- You may use other tools, including the built-in tool on Windows ME
or later, for unpacking if you do not have unzip.