Loading doc/run.html +23 −0 Original line number Diff line number Diff line Loading @@ -159,6 +159,17 @@ print Coord = $q particular atom between runs. Note that the variable "$q" will be evaluated afresh each time the print command is executed. </P> <P>IMPORTANT NOTE: You might think you could specify a command that exits the run by jumping out of the loop, e.g. one of these two cases: </P> <PRE>run 100 every 1 "jump SELF afterrun" run 100 every 1 "if '$t < 1.0' then 'jump SELF afterrun'" </PRE> <P>Unfortunately this will not currently work. The run command simply executes each command one at a time each time it pauses, then continues the run. </P> <P>Note that by using the line continuation character "&", the run every command can be spread across many lines, though it is still a single command: Loading @@ -174,6 +185,18 @@ command: run will print the full timing summary, but these operations will be skipped for intermediate runs. </P> <P>IMPORTANT NOTE: You might think you could use the <I>every</I> option to perform a test that exits the run by jumping or breaking out of the loop, e.g. similar to this logic, which tests on the current temperature: </P> <PRE>variable t equal temp run 10000 every 100 "if '$t < 300.0' then 'jump SELF afterrun'" </PRE> <P>Unfortunately this will not currently work. The run command simply executes the command(s) each time it pauses, then continues the run until completed. </P> <P><B>Restrictions:</B> </P> <P>The number of specified timesteps N must fit in a signed 32-bit Loading doc/run.txt +23 −0 Original line number Diff line number Diff line Loading @@ -152,6 +152,17 @@ which does 3 runs of 2000 steps and prints the x-coordinate of a particular atom between runs. Note that the variable "$q" will be evaluated afresh each time the print command is executed. IMPORTANT NOTE: You might think you could specify a command that exits the run by jumping out of the loop, e.g. one of these two cases: run 100 every 1 "jump SELF afterrun" run 100 every 1 "if '$t < 1.0' then 'jump SELF afterrun'" :pre Unfortunately this will not currently work. The run command simply executes each command one at a time each time it pauses, then continues the run. Note that by using the line continuation character "&", the run every command can be spread across many lines, though it is still a single command: Loading @@ -167,6 +178,18 @@ If the {pre} and {post} options are set to "no" when used with the run will print the full timing summary, but these operations will be skipped for intermediate runs. IMPORTANT NOTE: You might think you could use the {every} option to perform a test that exits the run by jumping or breaking out of the loop, e.g. similar to this logic, which tests on the current temperature: variable t equal temp run 10000 every 100 "if '$t < 300.0' then 'jump SELF afterrun'" :pre Unfortunately this will not currently work. The run command simply executes the command(s) each time it pauses, then continues the run until completed. [Restrictions:] The number of specified timesteps N must fit in a signed 32-bit Loading Loading
doc/run.html +23 −0 Original line number Diff line number Diff line Loading @@ -159,6 +159,17 @@ print Coord = $q particular atom between runs. Note that the variable "$q" will be evaluated afresh each time the print command is executed. </P> <P>IMPORTANT NOTE: You might think you could specify a command that exits the run by jumping out of the loop, e.g. one of these two cases: </P> <PRE>run 100 every 1 "jump SELF afterrun" run 100 every 1 "if '$t < 1.0' then 'jump SELF afterrun'" </PRE> <P>Unfortunately this will not currently work. The run command simply executes each command one at a time each time it pauses, then continues the run. </P> <P>Note that by using the line continuation character "&", the run every command can be spread across many lines, though it is still a single command: Loading @@ -174,6 +185,18 @@ command: run will print the full timing summary, but these operations will be skipped for intermediate runs. </P> <P>IMPORTANT NOTE: You might think you could use the <I>every</I> option to perform a test that exits the run by jumping or breaking out of the loop, e.g. similar to this logic, which tests on the current temperature: </P> <PRE>variable t equal temp run 10000 every 100 "if '$t < 300.0' then 'jump SELF afterrun'" </PRE> <P>Unfortunately this will not currently work. The run command simply executes the command(s) each time it pauses, then continues the run until completed. </P> <P><B>Restrictions:</B> </P> <P>The number of specified timesteps N must fit in a signed 32-bit Loading
doc/run.txt +23 −0 Original line number Diff line number Diff line Loading @@ -152,6 +152,17 @@ which does 3 runs of 2000 steps and prints the x-coordinate of a particular atom between runs. Note that the variable "$q" will be evaluated afresh each time the print command is executed. IMPORTANT NOTE: You might think you could specify a command that exits the run by jumping out of the loop, e.g. one of these two cases: run 100 every 1 "jump SELF afterrun" run 100 every 1 "if '$t < 1.0' then 'jump SELF afterrun'" :pre Unfortunately this will not currently work. The run command simply executes each command one at a time each time it pauses, then continues the run. Note that by using the line continuation character "&", the run every command can be spread across many lines, though it is still a single command: Loading @@ -167,6 +178,18 @@ If the {pre} and {post} options are set to "no" when used with the run will print the full timing summary, but these operations will be skipped for intermediate runs. IMPORTANT NOTE: You might think you could use the {every} option to perform a test that exits the run by jumping or breaking out of the loop, e.g. similar to this logic, which tests on the current temperature: variable t equal temp run 10000 every 100 "if '$t < 300.0' then 'jump SELF afterrun'" :pre Unfortunately this will not currently work. The run command simply executes the command(s) each time it pauses, then continues the run until completed. [Restrictions:] The number of specified timesteps N must fit in a signed 32-bit Loading
