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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4443 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-08-05 23:19:40 +00:00
parent 6173fcaaab
commit 2f33fc0f54
4 changed files with 100 additions and 12 deletions
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30
doc/dump_modify.txt
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@ -20,6 +20,7 @@ keyword = {append} or {every} or {flush} or {format} or {image} or {label} or {p
E1,...,EN = element name, e.g. C or Fe or Ga
{every} arg = N
N = dump every this many timesteps
N can be a variable (see below)
{first} arg = {yes} or {no}
{format} arg = C-style format string for one line of output
{flush} arg = {yes} or {no}
@ -43,7 +44,9 @@ keyword = {append} or {every} or {flush} or {format} or {image} or {label} or {p
dump_modify 1 format "%d %d %20.15g %g %g" scale yes
dump_modify myDump image yes scale no flush yes
dump_modify 1 region mySphere thresh x < 0.0 thresh epair >= 3.2
dump_modify xtcdump precision 10000 :pre
dump_modify xtcdump precision 10000
dump_modify 1 every 1000
dump_modify 1 every v_myVar :pre
[Description:]
@ -70,8 +73,29 @@ in the simulation. The same element name can be given to multiple
atom types.
The {every} keyword changes the dump frequency originally specified by
the "dump"_dump.html command to a new value which must be > 0. The
dump frequency cannot be changed for the dump {dcd} style.
the "dump"_dump.html command to a new value. The every keyword can be
specified in one of two ways. It can be a numeric value in which case
it must be > 0. Or it can be an "equal-style variable"_variable.html,
which should be specified as v_name, where "name" is the variable
name. In this case, the variable is evaluated at the beginning of a
run to determine the next timestep at which a dump snapshot will be
written out. On that timestep, the variable will be evaluated again
to determine the next timestep, etc. Thus the variable should return
timestep values. See the stagger() and logfreq() math functions for
"equal-style variables"_variable.html, as examples of useful functions
to use in this context. Other similar math functions could easily be
added as options for "equal-style variables"_variable.html. When
using the variable option with the {every} keyword, you also need to
use the {first} option if you want an initial snapshot written to the
dump file. The {every} keyword cannot be used with the dump {dcd}
style.
For example, the following commands will
write snapshots at timesteps 0,10,20,30,100,200,300,1000,2000,etc:
variable s equal logfreq(10,3,10)
dump 1 all atom 100 tmp.dump
dump_modify 1 every v_s first yes :pre
The {first} keyword determines whether a dump snapshot is written on
the very first timestep after the dump command is invoked. This will