Hi Kenneth,
I have built CP2K 7.1 with the toolchains CrayGNU and CrayIntel using
CUDA and without it (I did not use the CP2K easyblock, but just MakeCp
with the CP2K architecture file loaded as a patch) at CSCS.
For Libint, I switched to Libint-CP2K to make it work smoothly, you can
find the easyconfigs here:
https://github.com/easybuilders/CSCS/tree/master/easybuild/easyconfigs/l/Libint-CP2K
Best,
Luca
I also tried with lmax=4, and that finished building after ~45min only
to fail in "make check" with:
In file included from ../../include/libint2/engine.h(988), from
../../include/libint2/cxxapi.h(41),
from ../../include/libint2.hpp(24), from test.cc(24):
../../include/libint2/./engine.impl.h(627): error: identifier
"LIBINT2_MAX_AM_default1" is undefined BOOST_PP_LIST_FOR_EACH_PRODUCT(
^
compilation aborted for test.cc (code 2)
make[1]: *** [test.o] Error 2
The generated configure command was using this:
--enable-eri=1 --enable-eri2=1 --enable-eri3=1 --with-max-am=4
--with-eri-max-am=4,3 --with-eri2-max-am=6,5 --with-eri3-max-am=6,5
--enable-shared --with-pic
Should be OK, no?
--
Luca Marsella, PhD
CSCS Swiss National Supercomputing Centre
Via Trevano 131
6900 Lugano
Switzerland
