[Pw_forum] problems with GPU-accelerated Quantum ESPRESSO

[Илья Афанасьев]

Dear Sirs,

May I ask here some questions about GPU Quantum ESPRESSO installation?

If I may, here is my problem.

I`m installing Quantum GPU-accelerated ESPRESSO on the «Lomonosov» supercomputer in Russia, You can find us in top500 list on the 38 position, in November 2013 list.

So, in the beginning I installed the version without GPU, and I didn`t have any problems.

If it is important, I used such configure command:

./install/configure --with-internal-lapack --with-internal-blas CC=icc FC=ifort F77=ifort CCFLAGS=-openmp CPPFLAGS=-openmp --enable-parallel --enable-openmp

After that I tried to compile GPU part, just as in the README file

I used such configure command:

./configure --enable-parallel --enable-openmp --with-scalapack --enable-cuda --with-cuda-dir=/opt/cuda --disable-magma DFLAGS=-DMPICH_SKIP_MPICXX
because I`m using Intel compilers and IntelMPI

But, during the compiling process, I had some errors, here they are:

/opt/cuda-5.0/bin/nvcc -O3 -gencode arch=compute_13,code=sm_13 -gencode arch=compute_20,code=sm_20 -gencode arch=compute_20,code=sm_21 -gencode arch=compute_30,code=sm_30 -gencode arch=compute_30,code=sm_35   -I../../include -I../include  -I/opt/ccoe/espresso-5.0.2/GPU/..//phiGEMM/include -I/opt/cuda-5.0/include -DMPICH_SKIP_MPICXX    -c cuda_init.cu
                                  cuda_init.cu(361): error: identifier "ngpus_per_process" is undefined
                                  cuda_init.cu(363): error: identifier "qe_gpu_bonded" is undefined
                                  cuda_init.cu(376): error: identifier "qe_gpu_kernel_launch" is undefined
                                  cuda_init.cu(376): error: identifier "update_gpu_kernel_specs" is undefined
                                  cuda_init.cu(413): warning: variable "lRankThisNode" was declared but never referenced
                                  cuda_init.cu(413): warning: variable "lSizeThisNode" was declared but never referenced
                                  4 errors detected in the compilation of "/tmp/

When I looked into the cuda_init.cu file, I saw such code:

#if defined(__CUDA)

long ngpus_detected;
long ngpus_used;
long ngpus_per_process;
long procs_per_gpu;

#endif

and after this using this variables without #if defined #endif

So I`m sure that __CUDA flag is not set, but why?

								Sincerely, 
									Afanasiev Ilya, student of Moscow State University.

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