Dear QE users and developers, I'm trying to compile GPU-accelerated Quantum Espresso and I'm running into troubles. I'm using QE-GPU 14.03 and I have attempted to compile it with QE 5.1 and QE 5.0.2. My system specifications are: intel xeon CPU, nvidia quadro graphic card with Compute Capability of 3.0, CUDA 6.5, Ubuntu 14.04 lts, OpenMPI 1.8.2, gfortran.
If I understand correctly, there is no patch needed for the QE 5.1 version. On the QE 5.0.2 I used the espresso-5.0.2_GPU-14.03.patch. Since I don't have Intel's MKL, I started by trying to compile it with the internal libraries: cd GPU ./configure --enable-openmp --disable-parallel --enable-cuda --with-gpu-arch=sm_30 --with-cuda-dir=/usr/local/cuda-6.5 --with-phigemm --with-magma cd .. make -f Makefile.gpu pw-gpu I got Consistent warnings about nonexistent quark include directory and the error: gfortran -g -fopenmp -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 /home/iftahg/QE-GPU_2/espresso-5.1/GPU/..//qe-magma/lib/libmagma.a /home/iftahg/QE-GPU_2/espresso-5.1/GPU/..//lapack-3.2/lapack.a /home/iftahg/QE-GPU_2/espresso-5.1/GPU/..//phiGEMM/lib/libphigemm.a /home/iftahg/QE-GPU_2/espresso-5.1/GPU/..//BLAS/blas.a -L/usr/local/cuda-6.5/lib64 -lcublas -lcufft -lcudart /usr/bin/ld: /home/iftahg/QE-GPU_2/espresso-5.1/GPU/..//qe-magma/lib/libmagma.a(dtrevc3_mt.o): undefined reference to symbol '__cxa_pure_virtual@@CXXABI_1.3' //usr/lib/x86_64-linux-gnu/libstdc++.so.6: error adding symbols: DSO missing from command line collect2: error: ld returned 1 exit status make[1]: *** [pw-gpu.x] Error 1 I tried adding -lstdc++ flag which resulted in many undefined reference errors: /home/iftahg/QE-GPU_2/espresso-5.1/GPU/..//qe-magma/lib/libmagma.a(zgeqp3.o): In function `magma_zgeqp3': zgeqp3.cpp:(.text+0x33f): undefined reference to `cblas_dznrm2' /home/iftahg/QE-GPU_2/espresso-5.1/GPU/..//qe-magma/lib/libmagma.a(zlaqps.o): In function `magma_zlaqps': zlaqps.cpp:(.text+0x207): undefined reference to `cblas_idamax' zlaqps.cpp:(.text+0x97c): undefined reference to `cblas_dznrm2' zlaqps.cpp:(.text+0xa15): undefined reference to `cblas_dznrm2' /home/iftahg/QE-GPU_2/espresso-5.1/GPU/..//qe-magma/lib/libmagma.a(zlatrd.o): In function `magma_zlatrd': zlatrd.cpp:(.text+0x716): undefined reference to `cblas_zdotc_sub' zlatrd.cpp:(.text+0xb25): undefined reference to `cblas_zdotc_sub' ... I also tried to compile with OpenBLAS and with the most recent FFTW instead of the internal libraries. ./configure --enable-openmp --disable-parallel --enable-cuda --with-gpu-arch=sm_30 --with-cuda-dir=/usr/local/cuda-6.5 --with-phigemm --with-magma FFT_LIBS=/usr/local/lib/libfftw3.a BLAS_LIBS=/home/iftahg/espresso-5.1/OpenBLAS/libopenblas_haswellp-r0.2.11.a and I got: gfortran -O3 -g -fopenmp -x f95-cpp-input -fopenmp -D__GFORTRAN -D__STD_F95 -D__FFTW -D__CUDA -D__PHIGEMM -D__MAGMA -DHAVE_CUBLAS -D__OPENMP -I../include -I/home/iftahg/QE-GPU_2/espresso-5.0.2/GPU/..//qe-magma/include -I/home/iftahg/QE-GPU_2/espresso-5.0.2/GPU/..//quark/include -I/home/iftahg/QE-GPU_2/espresso-5.0.2/GPU/..//phiGEMM/include -I/usr/local/cuda-6.5/include -I../../iotk/src -I../../PW/src -I../../Modules -I../Modules -I. -c newq_compute_gpu.f90 Warning: Nonexistent include directory "/home/iftahg/QE-GPU_2/espresso-5.0.2/GPU/..//quark/include" newq_compute_gpu.f90:30.6: USE mp_bands, ONLY : intra_bgrp_comm 1 Fatal Error: Can't open module file 'mp_bands.mod' for reading at (1): No such file or directory make[1]: *** [newq_compute_gpu.o] Error 1 make[1]: Leaving directory `/home/iftahg/QE-GPU_2/espresso-5.0.2/GPU/PW' Does any of these errors ring a bell? Is it plausible that getting Intel's MKL would solve my problems? Uri Argaman Ben-Gurion University Israel -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140921/12157029/attachment.html