[CP2K-user] [CP2K:16905] toolchain - installing libxsmm on Cray

[la...@iu.edu]

Dear all - 

I admit to being a bit of a moron and probably the answer is somewhere.

Reporting in that while I was trying to compile CP2K 9.1 on a Cray EX 
supercomputer I was having difficulties with the libxsmm component

Specifically, if I used the toolchain to install libxsmm

./install_cp2k_toolchain.sh --gpu-ver=V100 --enable-cuda 
--with-cmake=system --with-elpa=no

then it would fail because the assembler appears not to be called properly.

/tmp/cclKlCV9.s:126827: Error: no such instruction: `vcvtne2ps2bf16 
%zmm12,%zmm7,%zmm3'
/tmp/cclKlCV9.s:126831: Error: no such instruction: `vcvtne2ps2bf16 
%zmm13,%zmm6,%zmm14'
/tmp/cclKlCV9.s:126836: Error: no such instruction: `vcvtne2ps2bf16 
%zmm2,%zmm0,%zmm15'
/tmp/cclKlCV9.s:126841: Error: no such instruction: `vcvtne2ps2bf16 
%zmm5,%zmm8,%zmm1'
/tmp/cclKlCV9.s:126846: Error: no such instruction: `vcvtne2ps2bf16 
%zmm10,%zmm9,%zmm4'
/tmp/cclKlCV9.s:126852: Error: no such instruction: `vcvtne2ps2bf16 
%zmm7,%zmm11,%zmm12'
/tmp/cclKlCV9.s:126856: Error: no such instruction: `vcvtne2ps2bf16 
%zmm6,%zmm3,%zmm13'
/tmp/cclKlCV9.s:126860: Error: no such instruction: `vcvtne2ps2bf16 
%zmm0,%zmm14,%zmm2'

If I downloaded the version of cp2k from github, then libxsmm compiles and 
tests right.  However, even if I shove it into toolchain as its own 
libxsmm, then the CP2K compilation fails.

/geode2/home/u050/lawy/BigRed200/cp2k-9.1/exts/dbcsr/src/mm/dbcsr_mm_hostdrv.F:396:24:

  396 |       USE libxsmm, ONLY: LIBXSMM_GEMM_PRECISION => 
${'LIBXSMM_GEMM_PRECISION_F'+bits1[n]}$, &
      |                        1
Error: Symbol 'libxsmm_gemm_precision_f64' referenced at (1) not found in 
module 'libxsmm'
/geode2/home/u050/lawy/BigRed200/cp2k-9.1/exts/dbcsr/src/mm/dbcsr_mm_hostdrv.F:396:24:

  396 |       USE libxsmm, ONLY: LIBXSMM_GEMM_PRECISION => 
${'LIBXSMM_GEMM_PRECISION_F'+bits1[n]}$, &
      |                        1
Error: Symbol 'libxsmm_gemm_precision_f32' referenced at (1) not found in 
module 'libxsmm'
/geode2/home/u050/lawy/BigRed200/cp2k-9.1/exts/dbcsr/src/mm/dbcsr_mm_hostdrv.F:420:55:

  420 |          CALL libxsmm_gemm_batch(LIBXSMM_GEMM_PRECISION, 
LIBXSMM_GEMM_PRECISION, 'N', 'N', &
      |                                                       1
Error: Symbol 'libxsmm_gemm_precision' at (1) has no IMPLICIT type
/geode2/home/u050/lawy/BigRed200/cp2k-9.1/exts/dbcsr/src/mm/dbcsr_mm_hostdrv.F:420:55:

  420 |          CALL libxsmm_gemm_batch(LIBXSMM_GEMM_PRECISION, 
LIBXSMM_GEMM_PRECISION, 'N', 'N', &
      |                                                       1
Error: Symbol 'libxsmm_gemm_precision' at (1) has no IMPLICIT type

For reference:

The arch file is attached.

Currently Loaded Modules:
  1) craype-x86-rome          6) craype/2.7.14          11) 
cray-fftw/3.3.8.12
  2) libfabric/1.11.0.3.71    7) cray-dsmml/0.2.2       12) cmake/3.21.3
  3) craype-network-ofi       8) cray-mpich/8.1.14      13) cudatoolkit/11.4
  4) perftools-base/21.12.0   9) cray-libsci/21.08.1.2
  5) gcc/11.2.0              10) PrgEnv-gnu/8.3.2

If someone can point me in the right direction I'd be very grateful.

Thanks!
Yu Kay

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