From 2dc8d0f6232aceb7f464381a2b3d5f8f35804d04 Mon Sep 17 00:00:00 2001 From: Theresa Windus Date: Wed, 19 Jan 2000 00:57:40 +0000 Subject: [PATCH] Got rid of references to the continue directive. --- doc/user/getstart.tex | 5 ++--- doc/user/nwargos.tex | 2 +- doc/user/scf.tex | 4 ++-- doc/user/top-level.tex | 29 +++++++++-------------------- 4 files changed, 14 insertions(+), 26 deletions(-) diff --git a/doc/user/getstart.tex b/doc/user/getstart.tex index 53a5421ed4..e54d378bde 100644 --- a/doc/user/getstart.tex +++ b/doc/user/getstart.tex @@ -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+ diff --git a/doc/user/nwargos.tex b/doc/user/nwargos.tex index eedc782c47..7eddc90191 100644 --- a/doc/user/nwargos.tex +++ b/doc/user/nwargos.tex @@ -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\\ diff --git a/doc/user/scf.tex b/doc/user/scf.tex index 765c406cb7..da0306aa29 100644 --- a/doc/user/scf.tex +++ b/doc/user/scf.tex @@ -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: diff --git a/doc/user/top-level.tex b/doc/user/top-level.tex index b9331f9022..dd6d2d0552 100644 --- a/doc/user/top-level.tex +++ b/doc/user/top-level.tex @@ -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) \ [] \ [rtdb ] \end{verbatim} @@ -62,8 +62,8 @@ specifying a unique name for the database, using the keyword {\tt \verb+$$.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 } 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 } 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 } 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,