[Pw_forum] QE-GPU 14.10.0 with intel compilers

[Dr. NG Siu Pang]

Dear Filippo,

I just realized that MAGMA was not installed on my server, so I get a copy of that from
http://icl.cs.utk.edu/projectsfiles/magma/downloads/magma-1.7.0-b.tar.gz

I found that it creates,
/usr/local/magma/include
/usr/local/magma/lib
and I suppose this is completed.

So, I go to the GPU directory inside espresso-5.2.0, and
./configure CC=icc CXX=icpc F90=ifort F77=ifort MPIF90=mpiifort \
  --enable-parallel --disable-openmp \
  --enable-cuda --with-gpu-arch=sm_20 --with-cuda-dir=/usr/local/cuda-6.5 \
  --with-magma --with-phigemm

Then, go back to espresso-5.2.0, and
make -f Makefile.gpu pw-gpu -j 24

It ends with error,
mpiifort -static-intel  -o pw-gpu.x \
 pwscf.o  ../../PW/src/libpw.a libpwgpu.a ../../Modules/libqemod.a ../Modules/libqemodgpu.a ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 /home/zgdeng/QE520-GPU/espresso-5.2.0/GPU/..//qe-magma/lib/libmagma.a    /home/zgdeng/QE520-GPU/espresso-5.2.0/GPU/..//phiGEMM/lib/libphigemm.a    -lmkl_intel_lp64  -lmkl_sequential -lmkl_core   -L/usr/local/cuda-6.5/lib64 -lcublas  -lcufft -lcudart
ld: /home/zgdeng/QE520-GPU/espresso-5.2.0/GPU/..//qe-magma/lib/libmagma.a(dtrevc3_mt.o): undefined reference to symbol '__cxa_pure_virtual@@CXXABI_1.3'
ld: note: '__cxa_pure_virtual@@CXXABI_1.3' is defined in DSO /usr/lib64/libstdc++.so.6 so try adding it to the linker command line
/usr/lib64/libstdc++.so.6: could not read symbols: Invalid operation
( cd ../../bin; ln -fs ../GPU/PW/pw-gpu.x . )
make[1]: Leaving directory `/home/zgdeng/QE520-GPU/espresso-5.2.0/GPU/PW'

So, pw-gpu.x was not produced, but I find /usr/lib64/libstdc++.so.6. It seems make is not able to find it.

Please advise, thank you!

Rolly

PhD, Research Fellow,
Department of Physics and Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax:+852 3442 0538




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