mirror of https://gitlab.com/QEF/q-e.git
removed all references to "make.rules"
added "contact us" subsection to users guide some cleanup [Gerardo] git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1696 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
ballabio
parent
037666ff25
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@ -120,12 +120,6 @@ There are two ways to do preprocessing of fortran files:
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\item directly with the fortran compiler, if supported;
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\item by first pre-compiling with the C preprocessor {\tt cpp}.
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\end{itemize}
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The file "make.rules" select what is done.
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In the first case, the file install/Make.rules\_nocpp is copied
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to make.rules.
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In the second case, the file install/Make.rules\_cpp is
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copied to make.rules. This is done by the script "configure".
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In the first case, one needs to specify in the "make.sys" file the
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fortran compiler option that tells the compiler
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to pre-process first. In the second case, one needs to
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|
|
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@ -16,7 +16,8 @@
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\vspace{1.5cm}
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\\
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% title
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\huge User's Guide for Quantum-ESPRESSO v.\version
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\huge User's Guide for Quantum-ESPRESSO \smallskip\\
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\Large (version \version)
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}
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\maketitle
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@ -26,26 +27,32 @@
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\section{Introduction}
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This guide covers the installation and usage of Quantum ($\nu$)
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This guide covers the installation and usage of Quantum ($\nu$)
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ESPRESSO (opEn-Source Package for Research in Electronic Structure,
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Simulation, and Optimization), version \version. The $\nu-$ESPRESSO
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package contains the
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following codes for the calculation of electronic-structure properties
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within Density-Functional Theory, using a Plane-Wave basis set and
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Simulation, and Optimization), version \version.
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The $\nu-$ESPRESSO package contains the following codes for the
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calculation of electronic-structure properties within
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Density-Functional Theory, using a Plane-Wave basis set and
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pseudopotentials:
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\begin{itemize}
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\item PWscf (Plane-Wave Self-Consistent Field).
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\item FPMD (First Principles Molecular Dynamics).
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\item CP (Car-Parrinello).
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\end{itemize}
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Moreover it contains auxiliary codes:
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and the following auxiliary codes:
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\begin{itemize}
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\item PWgui (Graphical User Interface for PWscf): a graphical
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interface for producing input data files for PWscf.
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\item atomic: a program for atomic calculations and generation of
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pseudopotentials.
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\end{itemize}
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Documentation, in addition to what provided in this guide, can be
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The $\nu-$ESPRESSO codes work on many different types of Unix machines,
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including parallel machines using Message Passing Interface (MPI).
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Running $\nu-$ESPRESSO on MS-Windows is possible, but not supported:
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see section \ref{installation}, ``Installation''.
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Further documentation, beyond what is provided in this guide, can be
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found in:
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\begin{itemize}
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\item the \texttt{Doc/} directory of the $\nu-$ESPRESSO distribution
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@ -53,27 +60,27 @@ found in:
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In particular the \texttt{INPUT\_*} files contain the detailed
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listing of available input variables and cards.
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\item the various \texttt{README} files found in the distribution
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\item the PWscf web site
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(\htmladdnormallink{\texttt{http://www.pwscf.org/}}%
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{http://www.pwscf.org/})
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\item the Pw\_forum mailing list
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(\htmladdnormallink{\texttt{pw\_forum@pwscf.org}}%
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{mailto:pw_forum@pwscf.org})
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See the PWscf web site for instructions on how to subscribe
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and how to browse and search the archives of the mailing list.
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Please search the archives before posting to the list: your
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question might already have been answered.
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You can subscribe to this list and browse and search its
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archives from the PWscf web site
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(\htmladdnormallink{\texttt{http://www.pwscf.org/}}%
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{http://www.pwscf.org/}).
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Only subscribed users can post.
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Please search the archives before posting: your question may
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have already been answered.
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\item the ``Scientific Software'' page of the Democritos web site
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\hfill\break
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(\htmladdnormallink%
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{\texttt{http://www.democritos.it/scientific.php}}%
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{http://www.democritos.it/scientific.php})
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\end{itemize}
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The $\nu-$ESPRESSO codes work on many different types of Unix machines,
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including parallel machines using Message Passing Interface (MPI).
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Running $\nu-$ESPRESSO on MS-Windows is possible, but not supported:
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see section \ref{installation}, ``Installation''.
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This guide is \emph{not} meant to provide comprehensive information
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about solid state physics and its computational methods.
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If you want to learn that, read a good textbook.
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\subsection{Codes}
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@ -127,20 +134,11 @@ with a restart file from CP, and vice versa.
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\hyphenation{gian-noz-zi}
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The maintenance and further development of the $\nu-$ESPRESSO code is
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promoted by the DEMOCRITOS National Simulation Center of the Italian
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INFM
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(\htmladdnormallink{\texttt{http://www.democritos.it/}}%
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{http://www.democritos.it/})
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under the coordination of Paolo Giannozzi
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(\htmladdnormallink{\texttt{giannozz@nest.sns.it}}%
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{mailto:giannozz@nest.sns.it})
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(Scuola Normale Superiore, Pisa), with the strong support of the
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CINECA National Supercomputing Center in Bologna
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(\htmladdnormallink{\texttt{http://www.cineca.it/}}%
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{http://www.cineca.it/}),
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under the responsibility of Carlo Cavazzoni\break
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(\htmladdnormallink{\texttt{c.cavazzoni@cineca.it}}%
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{mailto:c.cavazzoni@cineca.it}).
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promoted by the DEMOCRITOS National Simulation Center of INFM (Italian
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institute for condensed matter physics) under the coordination of
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Paolo Giannozzi (Scuola Normale Superiore, Pisa), with the strong
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support of the CINECA National Supercomputing Center in Bologna under
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the responsibility of Carlo Cavazzoni.
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Currently active developers include
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Gerardo Ballabio (CINECA),
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Stefano Fabris, Adriano Mosca Conte, Carlo Sbraccia
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@ -149,9 +147,6 @@ Anton Kokalj (Jo\v{z}ef Stefan Institute, Ljubljana).
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The PWscf package was originally developed by Stefano Baroni, Stefano
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de Gironcoli, Andrea Dal Corso (SISSA), Paolo Giannozzi, and others.
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The web site for PWscf and related codes is:
|
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\htmladdnormallink{\texttt{http://www.pwscf.org/}}%
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{http://www.pwscf.org/}
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The FPMD and CP codes are both based on the original code written by
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Roberto Car and Michele Parrinello.
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@ -180,6 +175,7 @@ The pseudopotential generation package ``atomic'' was written by
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Andrea Dal Corso and it is the result of many additions to the
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original code by Paolo Giannozzi.
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\hyphenation{fran-ce-sco}
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A list of further contributors includes:
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Dario Alf\`e,
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Francesco Antoniella,
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@ -218,6 +214,49 @@ and let us apologize to everybody we have forgotten.
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This guide was written (mostly) by Paolo Giannozzi, Gerardo Ballabio,
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Carlo Cavazzoni.
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\subsubsection{Contact us}
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The web site for PWscf is:
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\medskip
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\htmladdnormallink{\texttt{http://www.pwscf.org/}}%
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{http://www.pwscf.org/}
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\medskip
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\noindent
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Releases and patches of $\nu-$ESPRESSO can be downloaded from this
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site.
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The recommended place where to ask questions about installation and
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usage of $\nu-$ESPRESSO, and to report bugs, is the Pw$\_$forum
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mailing list
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(\htmladdnormallink{\texttt{pw\_forum@pwscf.org}}%
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{mailto:pw\_forum@pwscf.org}).
|
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Here you can obtain help from the developers and many knowledgeable
|
||||
users. You can subscribe to this list and browse and search its
|
||||
archives from the PWscf web site. Only subscribed users can post.
|
||||
Please search the archives before posting: your question may have
|
||||
already been answered.
|
||||
|
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If you specifically need to contact the developers of $\nu-$ESPRESSO
|
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(and only them), write to
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\htmladdnormallink{\texttt{pwscf@pwscf.org}}%
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{mailto:pwscf@pwscf.org}.
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Other pointers:\\
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DEMOCRITOS:
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\htmladdnormallink{\texttt{http://www.democritos.it/}}%
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{http://www.democritos.it/}\\
|
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INFM:
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\htmladdnormallink{\texttt{http://www.infm.it/}}%
|
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{http://www.infm.it/}\\
|
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CINECA:
|
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\htmladdnormallink{\texttt{http://www.cineca.it/}}%
|
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{http://www.cineca.it/}\\
|
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SISSA:
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\htmladdnormallink{\texttt{http://www.sissa.it/}}%
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{http://www.sissa.it/}
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\subsection{Terms of use}
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$\nu-$ESPRESSO is free software, released under the GNU General Public
|
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|
|
@ -235,13 +274,11 @@ $\nu-$ESPRESSO web page.
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Our preferred form for the acknowledgment is the following:
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\begin{quote}
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\emph{Acknowledgments:}
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\par\noindent
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Calculations in this work have been done using the $\nu-$ESPRESSO package
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\emph{Acknowledgments:}\\
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Calculations in this work have been done using the $\nu$-ESPRESSO package
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[\emph{ref}].
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\par\noindent
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\emph{Bibliography:}
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\par\noindent
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\emph{Bibliography:}\\{}
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[\emph{ref}]
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S.~Baroni, A.~Dal Corso, S.~de Gironcoli, P.~Giannozzi, % PWscf
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C.~Cavazzoni, G.~Ballabio, S.~Scandolo, G.~Chiarotti, P.~Focher, % FPMD
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|
@ -296,7 +333,7 @@ use this instead:
|
|||
|
||||
\noindent
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The bravest may access the (unstable) development version via anonymous
|
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CVS (Concurrent Version Sysstem): see the file \texttt{README.cvs}
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||||
CVS (Concurrent Version System): see the file \texttt{README.cvs}
|
||||
contained in the distribution.
|
||||
|
||||
To install $\nu-$ESPRESSO, you must:
|
||||
|
|
@ -332,8 +369,7 @@ tested; you have to specify the target machine with the
|
|||
|
||||
Specifically, \texttt{configure} generates the following files:
|
||||
\begin{quote}
|
||||
\texttt{make.sys}: compilation settings and flags\\
|
||||
\texttt{make.rules}: compilation rules\\
|
||||
\texttt{make.sys}: compilation rules and flags\\
|
||||
\texttt{*/make.depend}: dependencies, per source directory
|
||||
\end{quote}
|
||||
|
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|
|
@ -376,20 +412,19 @@ Some environment variables that are relevant to \texttt{configure} are:
|
|||
\end{quote}
|
||||
For example, the following command line:
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\begin{verbatim}
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./configure F90=ifort FFLAGS="-Vaxlib -O2 -assume byterecl" \
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CC=gcc CFLAGS=-O3 LDFLAGS="-Vaxlib -static"
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./configure F90=ifort FFLAGS="-O2 -assume byterecl" CC=gcc \
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CFLAGS=-O3 LDFLAGS=-static
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\end{verbatim}
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instructs \texttt{configure} to use \texttt{ifort} as Fortran 95
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compiler with flags \texttt{"-Vaxlib -O2 -assume byterecl"},
|
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\texttt{gcc} as C compiler with flags \texttt{"-O3"}, and to use flags
|
||||
\texttt{"-Vaxlib -static"} when linking. Note that the values
|
||||
of \texttt{FFLAGS} and \texttt{LDFLAGS} must be quoted, because they
|
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contain spaces.
|
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compiler with flags \texttt{"-O2 -assume byterecl"},
|
||||
\texttt{gcc} as C compiler with flags \texttt{"-O3"}, and to link with
|
||||
\texttt{"-static"} flag. Note that the value of \texttt{FFLAGS} must
|
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be quoted, because it contains spaces.
|
||||
|
||||
If your machine type is unknown to \texttt{configure}, you may use the
|
||||
\texttt{ARCH} variable to suggest an architecture among supported
|
||||
ones. Try the one that looks more similar to your machine type
|
||||
(you'll probably have to do some additional tweaking).
|
||||
ones. Try the one that looks more similar to your machine type;
|
||||
you'll probably have to do some additional tweaking.
|
||||
Currently supported architectures are:
|
||||
\begin{quote}
|
||||
\texttt{linux64}: Linux 64-bit machines (Itanium, Opteron)\\
|
||||
|
|
@ -405,11 +440,11 @@ Finally, \texttt{configure} recognizes the following command-line
|
|||
options:
|
||||
\begin{quote}
|
||||
\texttt{--disable-parallel}:
|
||||
compile serial code, even if parallel environment is available\\
|
||||
compile serial code, even if parallel environment is available.\\
|
||||
\texttt{--disable-shared}:
|
||||
don't use shared libraries: generate static executables\\
|
||||
don't use shared libraries: generate static executables.\\
|
||||
\texttt{--enable-shared}:
|
||||
use shared libraries\\
|
||||
use shared libraries.\\
|
||||
\texttt{--host=}\emph{target}:
|
||||
specify target machine for cross-compilation.\break
|
||||
\emph{Target} must be a string identifying the architecture that
|
||||
|
|
@ -423,8 +458,7 @@ only!), you'll need GNU Autoconf
|
|||
Edit the source file \texttt{configure.ac}, then run Autoconf to
|
||||
regenerate \texttt{configure}. If you edit \texttt{configure}
|
||||
directly, all changes will be lost when you regenerate it.
|
||||
You may also want to edit \texttt{make.sys.in} and
|
||||
\texttt{make.rules.in}.
|
||||
You may also want to edit \texttt{make.sys.in}.
|
||||
For more information, see \texttt{README.configure}.
|
||||
|
||||
\subsubsection{Libraries}
|
||||
|
|
@ -533,9 +567,8 @@ settings and how to force their recompilation.
|
|||
\subsubsection{Manual configuration}
|
||||
\label{manualconf}
|
||||
|
||||
To configure $\nu-$ESPRESSO manually, you have to write working
|
||||
\texttt{make.sys} and \texttt{make.rules}, and generate
|
||||
\texttt{*/make.depend} files yourself.
|
||||
To configure $\nu-$ESPRESSO manually, you have to write a working
|
||||
\texttt{make.sys} and generate \texttt{*/make.depend} files yourself.
|
||||
|
||||
For \texttt{make.sys}, several templates (each for a different machine
|
||||
type) to start with are provided in the \texttt{install/} directory:
|
||||
|
|
@ -546,27 +579,26 @@ Currently available systems are:
|
|||
\texttt{alpha}: HP-Compaq alpha workstations\\
|
||||
\texttt{alphaMPI}: HP-Compaq alpha parallel machines\\
|
||||
\texttt{altix}: SGI Altix 350/3000 with Linux, Intel compiler\\
|
||||
\texttt{beo\_ifc}: Linux clusters of PCs, Intel compiler\\
|
||||
\texttt{beowulf}: Linux clusters of PCs, Portland compiler\\
|
||||
\texttt{cygwin}: Windows PC, Intel compiler (see below)\\
|
||||
\texttt{fujitsu}: Fujitsu vector machines\\
|
||||
\texttt{hitachi}: Hitachi SR8000\\
|
||||
\texttt{hp}: HP PA-RISC workstations\\
|
||||
\texttt{hpMPI}: HP PA-RISC parallel machines\\
|
||||
\texttt{ia64}: HP Itanium workstations\\
|
||||
\texttt{ibm}: IBM RISC machines\\
|
||||
\texttt{ibmsp}: IBM SP machines\\
|
||||
\texttt{irix}: SGI workstations\\
|
||||
\texttt{pc\_abs}: Linux PCs, Absoft compiler\\
|
||||
\texttt{pc\_ifc}: Linux PCs, Intel compiler\\
|
||||
\texttt{pc\_lahey}: Linux PCs, Lahey compiler\\
|
||||
\texttt{pc\_pgi}: Linux PCs, Portland compiler\\
|
||||
\texttt{sun}: Sun workstations\\
|
||||
\texttt{sunmpi}: Sun parallel machines\\
|
||||
\texttt{sunMPI}: Sun parallel machines\\
|
||||
\texttt{sxcross}: NEC SX-6\\
|
||||
\texttt{t3e}: Cray T3E
|
||||
\end{quote}
|
||||
The \texttt{install/} directory also contains files \texttt{Rules.cpp}
|
||||
and \texttt{Rules.nocpp}, which are templates for \texttt{make.rules}.
|
||||
The former is to be used with Fortran compilers that support
|
||||
the preprocessing of source files; otherwise you must use the latter.
|
||||
They'll usually work without further editing.
|
||||
|
||||
To select the appropriate templates, you can run:
|
||||
\medskip
|
||||
|
||||
|
|
@ -579,16 +611,12 @@ where \emph{system} is the best match to your configuration;
|
|||
available systems.
|
||||
|
||||
That will copy \texttt{Make.}\emph{system} to \texttt{make.sys}, and
|
||||
either \texttt{Rules.*} file to \texttt{make.rules}; it will usually
|
||||
pick the right one.
|
||||
In addition, it'll run the \texttt{makedeps.sh} script to generate
|
||||
\texttt{*/make.depend} files.
|
||||
(If you don't run the \texttt{configure.old} script, you'll have to do
|
||||
that yourself.)
|
||||
run the \texttt{makedeps.sh} script to generate \texttt{*/make.depend}
|
||||
files. If you don't use \texttt{configure.old}, you'll have to do
|
||||
that yourself.
|
||||
|
||||
Most probably (and even more so if there isn't an exact match to your
|
||||
machine type), you'll have to tweak \texttt{make.sys} by hand until
|
||||
you obtain successful compilation.
|
||||
machine type), you'll have to tweak \texttt{make.sys} by hand.
|
||||
In particular, you must specify the full list of libraries that
|
||||
you intend to link to.
|
||||
You'll also have to set the \texttt{MYLIB} variable to:
|
||||
|
|
@ -1413,7 +1441,7 @@ proceeding to serious calculations.
|
|||
\section{Using PWscf}
|
||||
|
||||
Input files for the PWscf codes may be either written by hand (the
|
||||
good old way), or produced via the ``PWgui'' graphical user interface
|
||||
good old way), or produced via the ``PWgui'' graphical interface
|
||||
by Anton Kokalj, included in the $\nu-$ESPRESSO distribution.
|
||||
See \texttt{PWgui-}\emph{x.y.z}\texttt{/INSTALL} (where \emph{x.y.z}
|
||||
is the version number) for more info on PWgui, or \texttt{GUI/README}
|
||||
|
|
@ -1477,8 +1505,8 @@ type \texttt{smearing}. If you choose \texttt{occupations='tetrahedra'},
|
|||
you need to specify a suitable uniform k-point grid (card
|
||||
\texttt{K\_POINTS} with option \texttt{automatic}).
|
||||
Spin-polarized systems must be treated as metallic system,
|
||||
except the special cases of a single k-point for which
|
||||
occupancies can be fixed (\texttt{occupations='from\_input'}
|
||||
except the special case of a single k-point, for which
|
||||
occupation numbers can be fixed (\texttt{occupations='from\_input'}
|
||||
and card \texttt{OCCUPATIONS}).
|
||||
|
||||
Explanations for the meaning of variables \texttt{ibrav} and
|
||||
|
|
@ -21,13 +21,12 @@ csh!), except that capitalized names starting with "AC_" are Autoconf
|
|||
macros. Normally you shouldn't have to touch them. You may refer to
|
||||
the GNU Autoconf Manual for more info.
|
||||
|
||||
"make.sys.in" and "make.rules.in" are the source files for "make.sys"
|
||||
and "make.rules", that "configure" generates: you might want to edit
|
||||
those files as well. The generation procedure is as follows: if
|
||||
"configure.ac" contains the macro "AC_SUBST(name)", then every
|
||||
occurrence of "@name@" in the source files will be substituted with
|
||||
the value of the shell variable "name" at the point where AC_SUBST was
|
||||
called.
|
||||
"make.sys.in" is the source file for "make.sys", that "configure"
|
||||
generates: you might want to edit that file as well. The generation
|
||||
procedure is as follows: if "configure.ac" contains the macro
|
||||
"AC_SUBST(name)", then every occurrence of "@name@" in the source
|
||||
files will be substituted with the value of the shell variable "name"
|
||||
at the point where AC_SUBST was called.
|
||||
|
||||
"configure" writes a detailed log of its operation to "config.log".
|
||||
When any configuration step fails, you may look there for the relevant
|
||||
|
|
@ -228,7 +227,7 @@ Add an entry for your case and define:
|
|||
- if the Fortran 90 compiler is able to invoke the C preprocessor
|
||||
automatically before compiling, define "have_cpp=1"; otherwise,
|
||||
leave it undefined (I mean it -- *don't* define it as 0).
|
||||
The appropriate "make.rules" will be generated accordingly.
|
||||
The appropriate compilation rules will be generated accordingly.
|
||||
If the compiler requires that any flags be specified in order to
|
||||
invoke the preprocessor (for example, "-fpp " -- note the space),
|
||||
specify them in "pre_fdflags".
|
||||
|
|
|
|||
|
|
@ -52,7 +52,6 @@ So that's 100% success...
|
|||
Specifically, "configure" generates the following files:
|
||||
|
||||
make.sys compilation settings and flags
|
||||
make.rules compilation rules
|
||||
*/make.depend dependencies, per source directory
|
||||
|
||||
"make.depend" files are actually generated by the "makedeps.sh" shell
|
||||
|
|
@ -128,7 +127,7 @@ only!), you'll need GNU Autoconf
|
|||
Edit the source file "configure.ac", then run Autoconf to regenerate
|
||||
"configure". If you edit "configure" directly, all changes will be
|
||||
lost when you regenerate it.
|
||||
You may also want to edit "make.sys.in" and "make.rules.in".
|
||||
You may also want to edit "make.sys.in".
|
||||
For more information, see "README.configure".
|
||||
|
||||
----------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -41,7 +41,6 @@ First step : choosing the architecture
|
|||
In this step, the following files are generated:
|
||||
|
||||
make.sys compilation settings and flags
|
||||
make.rules compilation rules
|
||||
*/make.depend dependencies, per source directory
|
||||
|
||||
"make.sys" is copied from a set of architecture-dependent templates.
|
||||
|
|
|
|||
Loading…
Reference in New Issue