loto Files

Dear current and future feram users,

I released feram-0.19.05.tar.xz from
http://sourceforge.net/projects/loto/files/feram/ .

"feram" is a fast molecular dynamics (MD) simulator
for bulk and thin-film ferroelectrics.

New examples:
 src/20example-BaTiO3-new-param-pyro/ (Search our paper in arXiv!)
 src/21example-KNbO3/ (Not yet published...)

src/coord_module.F:
 Add "padding" to avoid bank conflicts.

From this version 0.19.05, FFTW_MEASURE is used for the FFTW
Planner Flag instead of FFTW_PATIENT. For more details,
 $ grep FFTW_MEASURE src/coord_module.F
and see http://www.fftw.org/doc/Planner-Flags.html .
Use fft_check to boost up your calculations.

From this version 0.19.05, You cannot compile feram with
OFORT90 (Hitachi Fortran). Use xlf90_r (IBM XL Fortran)
for SR16000.

From the version 0.19.04, feram tries to import
'wisdom' file from current directory or /etc/fftw/wisdom.
=== in README.en ========================================================
=== FFTW wisdom file
By preparing an FFTW wisdom file in your current directory,
you can reduce initial computational time, i.e. computational
time before the "Ready for simulation!!!" message. You can
generate an FFTW wisdom file with `fft_check` command, which
will be built in the src/ directory besides `feram` command.
In the src/18example-benchmark/ directory, for example, you
can generate an FFTW wisdom file of system size Lx*Ly*Lz=32*32*243
for the forward.feram input file,
 $ w   # Before executing fft_check, confirm that load average is zero and there is no background job.
 $ OMP_NUM_THREADS=6 ../fft_check 1000 32 32 243
       :
   It takes a few minutes or a few hours depending on the system size.
   '1000' in the command line arguments is the number of iterations of
   FFT benchmarks. So, do not set a large number for it.
       :
 $ mv wisdom_new wisdom
 $ OMP_NUM_THREADS=6 ../feram forward.feram
 $ grep FFTW_WISDOM forward.log
   feram_common.F: 47: FFTW_WISDOM: Successfully imported FFTW wisdom in current directory.
 $ w
 $ OMP_NUM_THREADS=6 ../fft_check 100 300 300 300
 $ sudo cp wisdom_new /etc/fftw/wisdom
 $ rm wisdom wisdom_new
 $ OMP_NUM_THREADS=6 ../feram epit300x300x300.feram &
 $ grep FFTW_WISDOM epit300x300x300.log
  feram_common.F: 52: FFTW_WISDOM: FFTW wisdom is not in current directory.
  feram_common.F: 55: FFTW_WISDOM: Successfully imported FFTW system wisdom, /etc/fftw/wisdom.
Here, /etc/fftw/wisdom is the system wisdom. In this case, you
can use this /etc/fftw/wisdom for both Lx*Ly*Lz=32*32*243 and
Lx*Ly*Lz=300*300*300 in the OMP_NUM_THREADS=6 environment.

Check http://www.fftw.org/doc/Other-Important-Topics.html for more
details on FFTW wisdom.

If you are not using the FFTW library but other FFT libraries
such as MKL, MATRIX/MPP, SSL II, ACML, etc., you do not have to
prepare the wisdom file.
=========================================================================

Have fun!
-- Takeshi