Got rid of references to the continue directive.

This commit is contained in:
Theresa Windus 2000-01-19 00:57:40 +00:00
parent a99bd97ead
commit 2dc8d0f623
4 changed files with 14 additions and 26 deletions

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@ -54,8 +54,8 @@ is also described in detail.
The structure of an input file reflects the internal structure of
NWChem. At the beginning of a calculation, NWChem needs to determine
how much memory to use, the name of the database, whether it is a new,
restarted, or continuing job, where to put scratch/permanent files,
how much memory to use, the name of the database, whether it is a new or
restarted job, where to put scratch/permanent files,
etc.. It is not necessary to put this information at the top of the
input file, however. NWChem will read through the {\em entire} input
file looking for the start-up directives. In this first pass, all other
@ -64,7 +64,6 @@ directives are ignored.
The start-up directives are
\begin{itemize}
\item \verb+START+
\item \verb+CONTINUE+
\item \verb+RESTART+
\item \verb+SCRATCH_DIR+
\item \verb+PERMANENT_DIR+

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@ -181,7 +181,7 @@ and are pre-determined.
{\bf qrs} & quenched restart file, resulting from an energy minimization\\
{\bf rdf} & radial distribution function output file\\
{\bf rdi} & radial distribution function input file\\
{\bf rst} & restart file, used to start, restart or continue a simulation \\
{\bf rst} & restart file, used to start or restart a simulation \\
{\bf seq} & sequence file, describing the system in segments\\
{\bf sco} & solute coordinate trajectory file\\
{\bf sgm} & segment file, describing segments\\

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@ -177,8 +177,8 @@ destination of the molecular orbital vectors. In a startup
calculation (see Section \ref{sec:start}), the default source for
guess vectors is a diagonalized Fock matrix constructed from a
superposition of the atomic density matrices for the particular
problem. This is usually a very good guess. For a restarted or
continued calculation, the default is to use the previous MO vectors.
problem. This is usually a very good guess. For a restarted
calculation, the default is to use the previous MO vectors.
The optional keyword \verb+INPUT+ allows the user to specify the
source of the input molecular orbital vectors as any of the following:

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@ -15,11 +15,11 @@ directives are ignored.
The following sections describe each of the top-level directives in
detail, noting all keywords, options, required input, and defaults.
\section{{\tt START}, {\tt CONTINUE} and {\tt RESTART} --- Start-up mode}
\section{{\tt START} and {\tt RESTART} --- Start-up mode}
\label{sec:start}
A {\tt START}, {\tt CONTINUE}, or {\tt RESTART} directive is
optional. If one of these three directives is not specified
A {\tt START} or {\tt RESTART} directive is
optional. If one of these two directives is not specified
explicitly, the code will infer one, based upon the name of the
input file and the availability of the database. When allowing NWChem
to infer the start-up directive, the user must be quite certain that
@ -28,7 +28,7 @@ is usually more prudent to specify the directive explicitly, using the
following format:
\begin{verbatim}
(RESTART || CONTINUE || START) \
(RESTART || START) \
[<string file_prefix default $input_file_prefix$>] \
[rtdb <string rtdb_file_name default $file_prefix$.db>]
\end{verbatim}
@ -62,8 +62,8 @@ specifying a unique name for the database, using the keyword {\tt
\verb+$<file_prefix>$.db+ in the directory for permanent files.
If a calculation is to start from a previous calculation and go on
using the existing database, the \verb+RESTART+ directive or the
\verb+CONTINUE+ directive must be used. In such a case, the previous
using the existing database, the \verb+RESTART+ directive
must be used. In such a case, the previous
database must already exist. The name specified for {\tt <file\_prefix>}
usually should
not be changed when restarting a calculation. If it is changed, NWChem
@ -71,7 +71,7 @@ will not
be able to find needed files when going on with the
calculation.
There are two ways to restart a previous calculation. In the most common
In the most common
situation, the previous calculation was completed (with or without an error
condition), and it is desired to perform a new task or restart the
previous one, perhaps with some input changes. In these instances,
@ -79,22 +79,11 @@ the \verb+RESTART+ directive should be used. This reuses the previous
database and associated files, and reads the input file for new input
and task information.
Less commonly, if the last task of the previous job terminated in such
a way that it can be continued with no additional
input (e.g., from an automatic
checkpoint in the molecular dynamics program), then the
\verb+CONTINUE+ directive should be used. This reuses
the previous database and associated files, continues the previous
task, and then reads the input file for additional input and task
information.
The \verb+CONTINUE+ directive tells NWChem to finish the previous
task, and then perform any new tasks that are specified by the input.
The \verb+RESTART+ directive looks immediately for new input and task
information, deleting information about previous incomplete tasks.
To summarize the default options for this start-up directive, if the
input file does {\em not} contain a \verb+START+ or a \verb+CONTINUE+ or a
input file does {\em not} contain a \verb+START+ or a
\verb+RESTART+ directive, then
\begin{itemize}
\item the variable {\tt <file\_prefix>} is assigned the name of the
@ -118,7 +107,7 @@ by typing the UNIX command line,
\end{verbatim}
If the NWChem input file \verb+water.nw+ does not contain
a \verb+START+, \verb+RESTART+, or \verb+CONTINUE+ directive, the code
a \verb+START+ or \verb+RESTART+ directive, the code
sets the variable {\tt <file\_prefix>} to {\tt water}. Files created
by the job will have this prefix, and the database will be named
{\tt water.db}. If the database \verb+water.db+ does {\em not} exist already,