Copyright © 1998–2010 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
For unpacking, you may use other tools, such as the built-in tool
on Windows (ME or later), if you do not have unzip.
- 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 prebuilt MS-Windows binaries as:
unzip ssumes-win32-binary.zip
or by other unzip tools.
- Binary executable files can be found in
./ssumes-win32-binary
.
- Binary executables are statically linked with Intel® MKL using
OpenMP.
Une
OMP_NUM_THREADS
environmental variable to reduce the number of threads (default is the
number of the processors found on the system).
If you are using Japanes codepage of the Command Prompt,
the directory 1041/
containing a dynamic link
library (message catalogue) used by OpenMP must reside in the path.
- The binary package does not contain the sample files nor documentation.
Unpack the source package
ssumes.zip
according to the Unpacking instruction on top of this page.