Energy is NaN with CUFFT

[Axel]

On Mar 17, 7:16 am, Ondrej Marsalek <ondrej.... at gmail.com> wrote:
> Hi again,
>
> > hi,
>
> > i don't see this. just recompiled on the tesla machine at uiuc.
>
> > as usual, please provide the smallest possible input that reproduces
> > it,
> > as well as the compiler flags and hardware specs that you were using.
> > otherwise it is impossible to track it down.
>
> It happens only in parallel runs. I get the same kind of trouble with
> the Ar.inp example (as well as my own inputs) when run in parallel. In
> serial, it all seems to work. Can anyone else reproduce this?

there is no support for CUDA with parallel compiles.

axel.

>
> I use a single node with two dual core Opterons, OpenMPI 1.3 and the
> Intel compiler, version 10.1.018. The arch file used is below.
>
> Best,
> Ondrej
>
> NVCC     = nvcc
> CC       = mpicc
> CPP      =
> FC       = mpif90
> LD       = mpif90
> AR       = ar -r
> DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
> -D__CUDA -D__FFTSGL
> CPPFLAGS =
> FCFLAGS  = $(DFLAGS) -I$(INCLUDE) -fpp -free -O2 -unroll -pc64
> -heap-arrays 64 -march=pentium3 -mtune=core2
> NVFLAGS  = $(DFLAGS)
> LDFLAGS  = $(FCFLAGS) -static-intel
>
> LIBS    = -L$(LIBRARY_PATH)        \
>           -lmkl_scalapack_lp64     \
>           -lmkl_blacs_openmpi_lp64 \
>           -lmkl_intel_lp64         \
>           -lmkl_sequential         \
>           -lmkl_core               \
>           -L/usr/local/cuda/lib    \
>           -lcudart                 \
>           -lcufft                  \
>           -lcublas                 \
>           -lstdc++
>
> OBJECTS_ARCHITECTURE = machine_intel.o