<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1251"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><span style="font-size: 14px;">Dear Sirs,</span><div><span style="font-size: 14px;"><br></span></div><div><span style="font-size: 14px;">May I ask here some questions about GPU Quantum ESPRESSO installation?</span></div><div><span style="font-size: 14px;"><br></span></div><div><span style="font-size: 14px;">If I may, here is my problem.</span></div><div><span style="font-size: 14px;"><br></span></div><div><span style="font-size: 14px;">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.</span></div><div><span style="font-size: 14px;"><br></span></div><div><span style="font-size: 14px;">So, in the beginning I installed the version without GPU, and I didn`t have any problems.</span></div><div><span style="font-size: 14px;"><br></span></div><div><span style="font-size: 14px;">If it is important, I used such configure command:</span></div><div><span style="font-size: 14px;"><br></span></div><div><div style="margin: 0px;"><span style="font-size: 14px;">./install/configure --with-internal-lapack --with-internal-blas CC=icc FC=ifort F77=ifort CCFLAGS=-openmp CPPFLAGS=-openmp --enable-parallel --enable-openmp</span></div></div><div style="margin: 0px;"><span style="font-size: 14px;"><br></span></div><div style="margin: 0px;"><span style="font-size: 14px;">After that I tried to compile GPU part, just as in the README file</span></div><div style="margin: 0px;"><span style="font-size: 14px;"><br></span></div><div style="margin: 0px;"><span style="font-size: 14px;">I used such configure command:</span></div><div style="margin: 0px;"><span style="font-size: 14px;"><br></span></div><div style="margin: 0px;"><div style="margin: 0px; color: rgb(50, 51, 51);"><span style="font-size: 14px;">./configure --enable-parallel --enable-openmp --with-scalapack --enable-cuda --with-cuda-dir=/opt/cuda --disable-magma DFLAGS=-DMPICH_SKIP_MPICXX</span></div><div style="margin: 0px; color: rgb(50, 51, 51);"><span style="font-size: 14px;">because I`m using Intel compilers and IntelMPI</span></div><div style="margin: 0px; color: rgb(50, 51, 51);"><span style="font-size: 14px;"><br></span></div><div style="margin: 0px; color: rgb(50, 51, 51);"><span style="font-size: 14px;">But, during the compiling process, I had some errors, here they are:</span></div><div style="margin: 0px; color: rgb(50, 51, 51);"><span style="font-size: 14px;"><br></span></div><div style="margin: 0px;"><div style="margin: 0px;"><span style="font-size: 14px;">/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</span></div><div style="margin: 0px;"><span style="font-size: 14px;"> cuda_init.cu(361): error: identifier "ngpus_per_process" is undefined</span></div><div style="margin: 0px;"><span style="font-size: 14px;"> cuda_init.cu(363): error: identifier "qe_gpu_bonded" is undefined</span></div><div style="margin: 0px;"><span style="font-size: 14px;"> cuda_init.cu(376): error: identifier "qe_gpu_kernel_launch" is undefined</span></div><div style="margin: 0px;"><span style="font-size: 14px;"> cuda_init.cu(376): error: identifier "update_gpu_kernel_specs" is undefined</span></div><div style="margin: 0px;"><span style="font-size: 14px;"> cuda_init.cu(413): warning: variable "lRankThisNode" was declared but never referenced</span></div><div style="margin: 0px;"><span style="font-size: 14px;"> cuda_init.cu(413): warning: variable "lSizeThisNode" was declared but never referenced</span></div><div style="margin: 0px;"><span style="font-size: 14px;"> 4 errors detected in the compilation of "/tmp/</span></div><div style="margin: 0px;"><span style="font-size: 14px;"><br></span></div><div style="margin: 0px;"><span style="font-size: 14px;">When I looked into the cuda_init.cu file, I saw such code:</span></div><div style="margin: 0px;"><span style="font-size: 14px;"><br></span></div><div style="margin: 0px;"><div style="margin: 0px;"><span style="font-size: 14px;">#if defined(__CUDA)</span></div><div style="margin: 0px;"><span style="font-size: 14px;"><br></span></div><div style="margin: 0px;"><div style="margin: 0px;"><span style="font-size: 14px;">long ngpus_detected;</span></div><div style="margin: 0px;"><span style="font-size: 14px;">long ngpus_used;</span></div><div style="margin: 0px;"><span style="font-size: 14px;">long ngpus_per_process;</span></div><div style="margin: 0px;"><span style="font-size: 14px;">long procs_per_gpu;</span></div><div style="margin: 0px;"><span style="font-size: 14px;"><br></span></div><div style="margin: 0px;"><div style="margin: 0px;"><span style="font-size: 14px;">#endif</span></div><div style="margin: 0px;"><span style="font-size: 14px;"><br></span></div><div style="margin: 0px;"><span style="font-size: 14px;">and after this using this variables without #if defined #endif</span></div><div style="margin: 0px;"><span style="font-size: 14px;"><br></span></div><div style="margin: 0px;"><span style="font-size: 14px;">So I`m sure that __CUDA flag is not set, but why?</span></div><div style="margin: 0px;"><span style="font-size: 14px;"><br></span></div><div style="margin: 0px;"><span style="font-size: 14px;"><span class="Apple-tab-span" style="white-space:pre"> </span>Sincerely, </span></div><div style="margin: 0px;"><span style="font-size: 14px;"><span class="Apple-tab-span" style="white-space:pre"> </span>Afanasiev Ilya, student of Moscow State University.</span></div></div></div><div style="margin: 0px; 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