diff --git a/Doc/user_guide.tex b/Doc/user_guide.tex index 6f814a422..a42020081 100644 --- a/Doc/user_guide.tex +++ b/Doc/user_guide.tex @@ -645,11 +645,10 @@ available:\\ & CUDA Toolkit installed on the workstation \\ & or available on the compute nodes of the HPC facility.\\ \texttt{--with-cuda-mpi=value} & enable usage of a CUDA-aware MPI library (default: no).\\ -\end{tabular}{ll} +\end{tabular} -To modify or extend \configure, see the Wiki pages on GitLab: -\texttt{https://gitlab.com/QEF/q-e/-/wikis}. -For advanced users only! +To modify or extend \configure\ (advanced users only!), see the Wiki pages +on GitLab: \texttt{https://gitlab.com/QEF/q-e/-/wikis}. \subsubsection{Manual configuration} \label{SubSec:manconf} @@ -665,7 +664,8 @@ if you want to link internal FFTW). For a correct choice of preprocessing flags, refer to the documentation in \texttt{include/defs.h.README}. Even if \configure\ works, you may need to tweak the \texttt{make.inc} -file. It is very simple, but please note that if you change any settings +file. It is very simple, but please note that a) you must know what you are +doing, and b) if you change any settings (e.g. preprocessing, compilation flags) after a previous, successful or failed, compilation, you must run \texttt{make clean} before recompiling, unless you know exactly which @@ -676,7 +676,7 @@ unless you use option \texttt{--save}. \subsection{Libraries} \label{Sec:Libraries} -\qe\ contains a copy of some needed external libraries: +\qe\ downloads a copy of the following external libraries if needed: \begin{itemize} \item FoX for reading and writing xml files; \item BLAS (\texttt{http://www.netlib.org/blas/}) and LAPACK diff --git a/README.md b/README.md index 73dd855cb..8dadef910 100644 --- a/README.md +++ b/README.md @@ -7,8 +7,10 @@ Optimization) [![License: GPL v2](https://img.shields.io/badge/License-GPL%20v2-blue.svg)](https://www.gnu.org/licenses/old-licenses/gpl-2.0.en.html) ## USAGE -Quick installation instructions for the impatient. Go to the directory -where this file is. Using "make" +Quick installation instructions for CPU-based machines. For GPU execution, see +file [README_GPU.md](README_GPU.md). Go to the directory where this file is. + +Using "make" (`[]` means "optional"): ``` ./configure [options] @@ -35,7 +37,8 @@ is prepended onto all install directories. For more information, see the general documentation in directory Doc/, package-specific documentation in \*/Doc/, and the web site -http://www.quantum-espresso.org/. Documentation for developers +http://www.quantum-espresso.org/. Technical documentation for users and +developers can be found on [Wiki page on gitlab](https://gitlab.com/QEF/q-e/-/wikis/home). ## PACKAGES @@ -62,9 +65,6 @@ The following libraries have been isolated and partially encapsulated in view of - LRlib: performs a variety of tasks connected with (time-dependent) DFPT, to be used also in connection with Many-Body Perturbation Theory. - upflib: pseudopotential-related code. -## GPU-enabled version -Since Feb.2021 this repository also works for GPU's (currently only NVIDIA). See file [README_GPU.md](README_GPU.md). - ## Contributing Quantum ESPRESSO is an open project: contributions are welcome. Read the [Contribution Guidelines](CONTRIBUTING.md) to see how you diff --git a/UtilXlib/mp.f90 b/UtilXlib/mp.f90 index b2def3f8d..facf9edca 100644 --- a/UtilXlib/mp.f90 +++ b/UtilXlib/mp.f90 @@ -4839,7 +4839,7 @@ END SUBROUTINE mp_type_free #if defined(__GPU_MPI) msglen = size(msg_d) ierr = cudaDeviceSynchronize() ! This syncs __GPU_MPI - CALL reduce_base_real_to_gpu( 2 * msglen, msg_d, res_h, gid, -1 ) + CALL reduce_base_real_to_gpu( 2 * msglen, msg_d, res_d, gid, -1 ) RETURN ! Sync not needed after MPI call #else ALLOCATE( msg_h, source=msg_d ) ! This syncs __MPI case