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!
Ben
# by default some intel compilers put temporaries on the stack
# this might lead to segmentation faults is the stack limit is set to
low
# stack limits can be increased by sysadmins or e.g with ulimit -s
256000
# 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
#DFLAGS = -D__INTEL -D__FFTMKL -D__FFTSG
DFLAGS = -D__INTEL -D__FFTSG -D__FFTSGL -D__FFTW3
CFLAGS = -O2
CPPFLAGS = -traditional -C $(DFLAGS) -P -I/opt/intel/mkl/10.0.1.014/
include/fftw -I/opt/intel/mkl/10.0.1.014/include/
FCFLAGS = $(DFLAGS) -O2 -xW
MKLPATH = /opt/intel/mkl/10.0.1.014/lib/em64t/
LDFLAGS = $(FCFLAGS)
LIBS = -L$(MKLPATH)\
$(MKLPATH)/libmkl_em64t.a\
$(MKLPATH)/libmkl_lapack.a\
$(MKLPATH)/libguide.a\
/usr/local/lib/libfftw3f.a\
-lpthread
OBJECTS_ARCHITECTURE = machine_intel.o
More information about the CP2K-user
mailing list