From 285e4a85859946f1944444cc7e09e31d83ee42bb Mon Sep 17 00:00:00 2001 From: Judith M Cuta Date: Tue, 14 Jan 1997 21:07:41 +0000 Subject: [PATCH] corrected minor typos in previous editing -- jmc --- doc/user/top-level.tex | 14 ++++++++------ 1 file changed, 8 insertions(+), 6 deletions(-) diff --git a/doc/user/top-level.tex b/doc/user/top-level.tex index 9db386165a..d3067fa29b 100644 --- a/doc/user/top-level.tex +++ b/doc/user/top-level.tex @@ -249,7 +249,7 @@ given list of directories; SGI multi-processor machines (node names {\it coho} and {\it bohr}); \begin{verbatim} scratch_dir coho:/xfs1/rjh coho:/xfs2/rjh coho:/xfs3/rjh \ - bohr:/disk01/rjh bohr/rjh:/disk02/rjh bohr:/disk13/rjh + bohr:/disk01/rjh bohr/rjh:/disk02/rjh bohr:/disk13/rjh \end{verbatim} \end{itemize} @@ -728,7 +728,7 @@ execute UNIX commands on machines having a Bourne shell. The input options, keywords, and defaults for each of these three forms for the \verb+TASK+ directive are discussed in the following subsections. -\subsubsection{Task Directive for Electronic Structure Calculations} +\subsubsection{TASK Directive for Electronic Structure Calculations} This is the most commonly used version of the \verb+TASK+ directive, and it has the following form; @@ -759,12 +759,14 @@ choices and gives the string input to identify each selection. \item \verb+MD_IDEAZ+ --- Molecular dynamics simulation using IDEAZ \end{itemize} + The string \verb+operation+ is used to specify the calculation that will be performed in the task. The default operation is a single point energy evaluation. The following list gives the selection of operations currently available in NWChem, and the string entry for \verb+operation+ for each one. -\item Operation \newline + +\item \verb+operation+ \newline \begin{itemize} \item \verb+ENERGY+ --- single point energy evaluation \item \verb+GRADIENT+ --- evaluate the derivative of the energy with respect to\ @@ -783,7 +785,7 @@ available in NWChem, and the string entry for \verb+operation+ for each one. The user should be aware that some of these operations require computation of derivatives of the energy. %Shall we tell them which ones, or was everyone born knowing this? -If analytical derivatives are not available, then they must be +If analytical derivatives are not available, they must be computed numerically, which can be very expensive. Here are some examples of the \verb+TASK+ directive, to illustrate @@ -818,7 +820,7 @@ When a \verb+TASK+ directive includes the keyword \verb+IGNORE+, task failure results in only a warning message being printed, and code execution continues with the next task. -\subsubsection{Task Directive for Special Operations} +\subsubsection{TASK Directive for Special Operations} This form of the \verb+TASK+ directive is used in instances where the task to be performed does not fit the model of the previous @@ -846,7 +848,7 @@ below, with the corresponding string entry for \verb+task+. This directive also recognizes the keyword \verb+IGNORE+, which allows execution to continue after a task has failed. -\subsubsection{Task Directive for the Bourne Shell} +\subsubsection{TASK Directive for the Bourne Shell} This form of the \verb+TASK+ directive is supported only on machines with a fully UNIX-style operating system. This directive causes specified