FFTSGL compile

Ben Levine ben.l... at gmail.com
Thu Feb 5 22:38:07 UTC 2009

Hi Guys,
As mentioned in another thread, I'm once again working with the CUDA
capable version of CP2K.  Unfortunately, it's been a long time since I
last ran it and I'm having some difficulties.  I'm working with the
most recent version out of CVS.  I compiled a serial version of the
code successfully with -D__FFTSGL (with or without -D__CUDA).
However, when I run the executables my jobs die with a seg fault after
printing the line:

GLOBAL| This output is from
process                                           0

I'm using the benchmark jobs from cp2k/tests/benchmarks as test runs
(specifically H2O-64.inp and H20-512.inp).  I have reproduced this
error on two machines, though I use a very similar arch file on both.
I've included one below.  Simply removing -D__FFTSGL yeilds a fully
functioning double precision executable.  I wonder if anyone has an
idea what is the problem, and if others can reproduce this problem.
Thanks for your time!


# by default some intel compilers put temporaries on the stack
# this might lead to segmentation faults is the stack limit is set to
# stack limits can be increased by sysadmins or e.g with ulimit -s
# furthermore new ifort (10.0?) compilers support the option
# -heap-arrays 64
# add this to the compilation flags is the other options do not work
# The following settings worked for:
# - AMD64 Opteron
# - SUSE Linux Enterprise SIerver 10.0 (x86_64)
# - Intel(R) Fortran Compiler for Intel(R) EM64T-based applications,
Version 10.0
# - AMD acml library version 3.6.0
# - MPICH2-1.0.5p4
# - FFTW 3.1.2
PERL     = perl
CC       = gcc
CPP      = cpp
FC       = /opt/intel/fce/10.0.025/bin/ifort -FR
LD       = /opt/intel/fce/10.0.025/bin/ifort -i-static -openmp
AR       = ar -r
CFLAGS   =  -O2
CPPFLAGS = -traditional -C $(DFLAGS) -P -I/opt/intel/mkl/
include/fftw -I/opt/intel/mkl/
MKLPATH  = /opt/intel/mkl/
LIBS     = -L$(MKLPATH)\

OBJECTS_ARCHITECTURE = machine_intel.o

More information about the CP2K-user mailing list