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Got rid of references to the continue directive.
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4 changed files with 14 additions and 26 deletions
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@ -54,8 +54,8 @@ is also described in detail.
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The structure of an input file reflects the internal structure of
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NWChem. At the beginning of a calculation, NWChem needs to determine
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how much memory to use, the name of the database, whether it is a new,
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restarted, or continuing job, where to put scratch/permanent files,
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how much memory to use, the name of the database, whether it is a new or
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restarted job, where to put scratch/permanent files,
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etc.. It is not necessary to put this information at the top of the
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input file, however. NWChem will read through the {\em entire} input
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file looking for the start-up directives. In this first pass, all other
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@ -64,7 +64,6 @@ directives are ignored.
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The start-up directives are
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\begin{itemize}
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\item \verb+START+
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\item \verb+CONTINUE+
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\item \verb+RESTART+
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\item \verb+SCRATCH_DIR+
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\item \verb+PERMANENT_DIR+
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@ -181,7 +181,7 @@ and are pre-determined.
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{\bf qrs} & quenched restart file, resulting from an energy minimization\\
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{\bf rdf} & radial distribution function output file\\
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{\bf rdi} & radial distribution function input file\\
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{\bf rst} & restart file, used to start, restart or continue a simulation \\
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{\bf rst} & restart file, used to start or restart a simulation \\
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{\bf seq} & sequence file, describing the system in segments\\
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{\bf sco} & solute coordinate trajectory file\\
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{\bf sgm} & segment file, describing segments\\
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@ -177,8 +177,8 @@ destination of the molecular orbital vectors. In a startup
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calculation (see Section \ref{sec:start}), the default source for
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guess vectors is a diagonalized Fock matrix constructed from a
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superposition of the atomic density matrices for the particular
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problem. This is usually a very good guess. For a restarted or
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continued calculation, the default is to use the previous MO vectors.
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problem. This is usually a very good guess. For a restarted
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calculation, the default is to use the previous MO vectors.
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The optional keyword \verb+INPUT+ allows the user to specify the
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source of the input molecular orbital vectors as any of the following:
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@ -15,11 +15,11 @@ directives are ignored.
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The following sections describe each of the top-level directives in
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detail, noting all keywords, options, required input, and defaults.
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\section{{\tt START}, {\tt CONTINUE} and {\tt RESTART} --- Start-up mode}
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\section{{\tt START} and {\tt RESTART} --- Start-up mode}
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\label{sec:start}
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A {\tt START}, {\tt CONTINUE}, or {\tt RESTART} directive is
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optional. If one of these three directives is not specified
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A {\tt START} or {\tt RESTART} directive is
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optional. If one of these two directives is not specified
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explicitly, the code will infer one, based upon the name of the
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input file and the availability of the database. When allowing NWChem
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to infer the start-up directive, the user must be quite certain that
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@ -28,7 +28,7 @@ is usually more prudent to specify the directive explicitly, using the
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following format:
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\begin{verbatim}
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(RESTART || CONTINUE || START) \
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(RESTART || START) \
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[<string file_prefix default $input_file_prefix$>] \
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[rtdb <string rtdb_file_name default $file_prefix$.db>]
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\end{verbatim}
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@ -62,8 +62,8 @@ specifying a unique name for the database, using the keyword {\tt
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\verb+$<file_prefix>$.db+ in the directory for permanent files.
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If a calculation is to start from a previous calculation and go on
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using the existing database, the \verb+RESTART+ directive or the
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\verb+CONTINUE+ directive must be used. In such a case, the previous
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using the existing database, the \verb+RESTART+ directive
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must be used. In such a case, the previous
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database must already exist. The name specified for {\tt <file\_prefix>}
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usually should
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not be changed when restarting a calculation. If it is changed, NWChem
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@ -71,7 +71,7 @@ will not
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be able to find needed files when going on with the
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calculation.
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There are two ways to restart a previous calculation. In the most common
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In the most common
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situation, the previous calculation was completed (with or without an error
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condition), and it is desired to perform a new task or restart the
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previous one, perhaps with some input changes. In these instances,
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@ -79,22 +79,11 @@ the \verb+RESTART+ directive should be used. This reuses the previous
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database and associated files, and reads the input file for new input
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and task information.
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Less commonly, if the last task of the previous job terminated in such
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a way that it can be continued with no additional
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input (e.g., from an automatic
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checkpoint in the molecular dynamics program), then the
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\verb+CONTINUE+ directive should be used. This reuses
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the previous database and associated files, continues the previous
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task, and then reads the input file for additional input and task
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information.
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The \verb+CONTINUE+ directive tells NWChem to finish the previous
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task, and then perform any new tasks that are specified by the input.
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The \verb+RESTART+ directive looks immediately for new input and task
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information, deleting information about previous incomplete tasks.
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To summarize the default options for this start-up directive, if the
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input file does {\em not} contain a \verb+START+ or a \verb+CONTINUE+ or a
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input file does {\em not} contain a \verb+START+ or a
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\verb+RESTART+ directive, then
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\begin{itemize}
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\item the variable {\tt <file\_prefix>} is assigned the name of the
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@ -118,7 +107,7 @@ by typing the UNIX command line,
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\end{verbatim}
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If the NWChem input file \verb+water.nw+ does not contain
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a \verb+START+, \verb+RESTART+, or \verb+CONTINUE+ directive, the code
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a \verb+START+ or \verb+RESTART+ directive, the code
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sets the variable {\tt <file\_prefix>} to {\tt water}. Files created
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by the job will have this prefix, and the database will be named
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{\tt water.db}. If the database \verb+water.db+ does {\em not} exist already,
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