[CP2K:9374] Re: building cp2k 4.1 on a cray with cuda: DBCSR issues

[Ada Sedova]

Hi Andreas,

Thanks, no that typo was just in the email, here is the arch file I used:


NVCC     = nvcc
CC       = cc
CPP      =
FC       = ftn
LD       = ftn
AR       = ar -r
CPPFLAGS =
DFLAGS   = -D__FFTW3 -D__parallel -D__SCALAPACK -D__PW_CUDA -D__ACC
 -D__DBCSR_ACC
FCFLAGS  = -O2 -fopenmp -ffree-form -D__FFTW3 -D__parallel -D__SCALAPACK
-D__PW_CUDA -D__ACC -D__DBCSR_ACC
CFLAGS   = -D__FFTW3 -D__parallel -D__SCALAPACK -D__PW_CUDA -D__ACC
-D__DBCSR_ACC
LDFLAGS  = $(FCFLAGS)
NVFLAGS  = $(DFLAGS) -O2 -arch sm_35
LIBS     = -lfftw3 -lfftw3_threads
LIBS    += -lcudart -lcublas -lcufft

For the other issue, for the version without the DBCSR, it was this:


NVCC     = nvcc
CC       = cc
CPP      =
FC       = ftn
LD       = ftn
AR       = ar -r
CPPFLAGS =
DFLAGS   = -D__FFTW3 -D__parallel -D__SCALAPACK -D__PW_CUDA
FCFLAGS  = -O2 -fopenmp -ffree-form -D__FFTW3 -D__parallel -D__SCALAPACK
-D__PW_CUDA
CFLAGS   = -D__FFTW3 -D__parallel -D__SCALAPACK -D__PW_CUDA
LDFLAGS  = $(FCFLAGS)
NVFLAGS  = $(DFLAGS) -O2 -arch sm_35
LIBS     = -lfftw3 -lfftw3_threads
LIBS    += -lcudart -lcublas -lcufft

I also tried without any PW_CUDA. In both cases where I don't ask for
DBCSR, it builds, but I get that strange out-of range subscript warning
that refers to a libcusmm function, (many times), which is also strange
because it shouldn't be building that with DBCSR off, right?

Thanks so much for your help,
Ada

On Fri, Sep 8, 2017 at 5:02 AM, Andreas Glöss <andreas... at gmail.com>
wrote:

> Dear Ada,
>
> Can you please check your ARCH-file for typos - -D__DBCSR-ACC should be
> -D__DBCSR_ACC? In case this doesn't solve the problem, please feel free to
> attach your ARCH-file to your reply.
>
> Best regards,
> Andreas
>
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