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 Disclaimer: This email (including any attachments) is for the use of the intended recipient only and may contain confidential information and/or copyright material. If you are not the intended recipient, please notify the sender immediately and delete this email and all copies from your system. Any unauthorized use, disclosure, reproduction, copying, distribution, or other form of unauthorized dissemination of the contents is expressly prohibited. _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
