/usr/share/doc/cp2k/TODO.Debian is in cp2k 4.1-1+b1.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 | FFTW wisdom
===========
CP2K can write and read fftw3 wisdom files. However, the default location is
"/etc/fftw/wisdom", which neither exists by default nor can it be written to by
regular users. It is possible to set a location for the wisdom file in the
GLOBAL section of the CP2K input via the FFTW_WISDOM_FILE_NAME keyword, but this
is not well known. Those wisdom files are not very large, in the 10s of
kilobyts.
So the Debian package could either write a wisdom file into the user's home
directory (~/.cp2k/wisdom or so), or to a temporary directory like
/var/tmp/cp2k. /var/lib/cp2k would probably not be a good choice again as it
might not be writable by the user.
On the other hand, some initial tests show that there is not a huge speedup to
gain here.
libsmm
======
This library can replace some BLAS routines with optimized code for small
matrix-matrix multiplications. It can be optionally built from
tools/build_libsmm, but needs to be tuned to the machine and takes a while to
build as it brute-forces the best cache sizes etc. like ATLAS.
It also has to be included in the arch file for preprocessor defines
(-D__HAS_smm_dnn) and linkage (-lsmm_dnn). We could build and integrate it in
case DEB_BUILD_OPTIONS includes "custom".
autotune_grid
=============
Similar to libsmm, this builds a libgrid library tuned to the machine and to be
included via -D_HAVE_LIBGRID and libgrad.a. Should also be built and
integrated in case DEB_BUILD_OPTIONS includes "custom".
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