FFTSGL compile

[Ben Levine]

Okay, well, I seem to have found the problem.  Once I get things
cleaned up and tested I'll send a patch.

On Feb 5, 5:38 pm, Ben Levine <ben.l... at gmail.com> wrote:
> 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