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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1379 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-01-17 18:29:47 +00:00
parent 9b00a45f21
commit 79b1603750
6 changed files with 112 additions and 36 deletions
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24
doc/dump_modify.txt
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@ -14,13 +14,15 @@ dump_modify dump-ID keyword values ... :pre
dump-ID = ID of dump to modify :ulb,l
one or more keyword/value pairs may be appended :l
keyword = {format} or {scale} or {image} or {header} or {flush} or {region} or {thresh} :l
keyword = {format} or {scale} or {image} or {flush} or {unwrap} or {every} or {precision} or {region} or {thresh} :l
{format} arg = C-style format string for one line of output
{scale} arg = {yes} or {no}
{image} arg = {yes} or {no}
{flush} arg = {yes} or {no}
{unwrap} arg = {yes} or {no}
{every} arg = N
N = dump every this many timesteps
{precision} arg = power-of-10 value from 10 to 1000000
{region} arg = region-ID or "none"
{thresh} args = attribute operation value
attribute = same attributes (x,fy,etotal,sxx,etc) used by dump custom style
@ -34,7 +36,8 @@ keyword = {format} or {scale} or {image} or {header} or {flush} or {region} or {
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 :pre
dump_modify 1 region mySphere thresh x < 0.0 thresh epair >= 3.2
dump_modify xtcdump precision 10000 :pre
[Description:]
@ -69,10 +72,23 @@ the output in that file is current (no buffering by the OS), even if
LAMMPS halts before the simulation completes. Flushes cannot be
performed with dump style {xtc}.
The {unwrap} option only applies to the dump {dcd} and {xtc} styles.
If set to {yes}, coordinates will be written "unwrapped" by the image
flags for each atom. Unwrapped means that if the atom has passed thru
a periodic boundary one or more times, the value is printed for what
the coordinate would be if it had not been wrapped back into the
periodic box. Note that these coordinates may thus be far outside the
box size stored with the snapshot.
The {every} option 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 {precision} option only applies to the dump {xtc} style. A
specified value of N means that coordinates are stored to 1/N
nanometer accuracy, e.g. for N = 1000, the coordinates are written to
1/1000 nanometer accuracy.
The {region} keyword only applies to the dump {custom} style. If
specified, only atoms in the region will be written to the dump file.
Only one region can be applied as a filter (the last one specified).
@ -102,4 +118,6 @@ whose energy is above some threshhold.
The option defaults are format = %d and %g for each integer or
floating point value, scale = yes, image = no, flush = yes (except for
dump {xtc} style), region = none, and thresh = none.
the dump {xtc} style), unwrap = no, every = whatever it was set to via
the "dump"_dump.html command, precision = 1000, region = none, and
thresh = none.