[CP2K:3007] compilation

hut... at pci.uzh.ch hut... at pci.uzh.ch
Fri Dec 17 08:42:17 UTC 2010


most likely, there is nothing wrong with your compilation.
HFX can be that much slower, especially if you have for example
a molopt basis set. 
Another problem could be periodicity. To make a fair comparison
with other codes you should use non periodic boundary conditions
and a similar basis.
Important is also to use the incore capabilities of CP2K. You will
see a dramatic speedup starting from the second SCF cycle if you
allow the code to use all the memory.
Don't forget that CP2K is very fast for GGA's but cannot use these
tricks for Hybrids (= slows down to the speed of other codes).
Some other codes (Orca) have tricks for the HFX that are not available
in CP2K. However, the ADMM feature in CP2K speeds up HFX considerably,
but the input can be tricky.



Juerg Hutter                       Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

-----cp... at googlegroups.com wrote: -----

To: cp2k <cp... at googlegroups.com>
From: jean-louis <jlhe... at gmail.com>
Sent by: cp... at googlegroups.com
Date: 12/16/2010 08:51PM
Subject: [CP2K:3007] compilation

I have some problems with the libint for hybrid dft. I have a very new
cp2K which work very very with pure dft. Going to hybrid is not so
good: for a small molecule (8 atoms, 150 orbitals) one iteration costs
65s instead of 3s for gga. Is that normal ? using other programs like
gamess or orca I do no see such an increase of cpu. Then the second
problem is that when going to the gradient part the program run and
run and run without end, no message nothing just running... Have you
some hint where I should look in order to find what is wrong ?

here is my makefile:
CC       = gcc-4.5
CPP      =
LIBRARY = /usr/local/libint/1.1.4-stable/lib
FC       = gfortran-4.5 -fopenmp
LD       = gfortran-4.5 -fopenmp

AR       = ar -r

FCFLAGS  = -O3 -ffast-math -mfpmath=sse -funroll-loops -ftree-
vectorize -march=native -ffree-form $(DFLAGS)
LIBS     = -llapack -lblas -lfftw3  $(LIBRARY)/libderiv.a $(LIBRARY)/
libint.a -lstdc++

OBJECTS_ARCHITECTURE = machine_gfortran.o
thanks for help

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