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@ -596,6 +596,10 @@ fix/deform are defined .
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<DD>The frequency of writing dump dcd snapshots cannot be changed.
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<DT><I>Cannot change dump_modify every for dump xtc</I>
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<DD>The frequency of writing dump xtc snapshots cannot be changed.
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<DT><I>Cannot change timestep once fix srd is setup</I>
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<DD>This is because various SRD properties depend on the timestep
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@ -593,6 +593,10 @@ Self-explanatory. :dd
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The frequency of writing dump dcd snapshots cannot be changed. :dd
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{Cannot change dump_modify every for dump xtc} :dt
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The frequency of writing dump xtc snapshots cannot be changed. :dd
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{Cannot change timestep once fix srd is setup} :dt
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This is because various SRD properties depend on the timestep
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@ -200,21 +200,22 @@ files are binary and thus may not be portable to different machines.
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The number of atoms per snapshot cannot change with the <I>dcd</I> style.
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The <I>unwrap</I> option of the <A HREF = "dump_modify.html">dump_modify</A> command
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allows DCD coordinates to be written "unwrapped" by the image flags
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for each atom. Unwrapped means that if the atom has passed thru a
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periodic boundary one or more times, the value is printed for what the
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coordinate would be if it had not been wrapped back into the periodic
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box. Note that these coordinates may thus be far outside the box size
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stored with the snapshot.
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for each atom. Unwrapped means that if the atom has passed through
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a periodic boundary one or more times, the value is printed for what
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the coordinate would be if it had not been wrapped back into the
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periodic box. Note that these coordinates may thus be far outside
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the box size stored with the snapshot.
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</P>
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<P>The <I>xtc</I> style writes XTC files, a compressed trajectory format used
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by the GROMACS molecular dynamics package, and described
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<A HREF = "http://www.gromacs.org/documentation/reference_3.3/online/xtc.html">here</A>.
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<A HREF = "http://manual.gromacs.org/current/online/xtc.html">here</A>.
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The precision used in XTC files can be adjusted via the
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<A HREF = "dump_modify.html">dump_modify</A> command. The default value of 1000
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means that coordinates are stored to 1/1000 nanometer accuracy. XTC
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files are portable binary files written in the NFS XDR data format, so
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that any machine which supports XDR should be able to read them. The
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<I>unwrap</I> option of the <A HREF = "dump_modify.html">dump_modify</A> command allows
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files are portable binary files written in the NFS XDR data format,
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so that any machine which supports XDR should be able to read them.
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The number of atoms per snapshot cannot change with the <I>xtc</I> style.
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The <I>unwrap</I> option of the <A HREF = "dump_modify.html">dump_modify</A> command allows
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XTC coordinates to be written "unwrapped" by the image flags for each
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atom. Unwrapped means that if the atom has passed thru a periodic
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boundary one or more times, the value is printed for what the
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@ -449,18 +450,18 @@ section of the documentation.
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<P>The <I>xtc</I> style is part of the "xtc" package. It is only enabled if
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LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
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LAMMPS</A> section for more info. This is because
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some machines may not support the lo-level XDR data format that XTC
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some machines may not support the low-level XDR data format that XTC
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files are written with, which will result in a compile-time error when
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a lo-level include file is not found. Putting this style in a package
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a low-level include file is not found. Putting this style in a package
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makes it easy to exclude from a LAMMPS build for those machines.
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However, the XTC package also includes two compatibility header files
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and associated functions, which should be a suitable substitute on
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machines that do not have the appropriate native header files. This
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option can be invoked at build time by adding -DLAMMPS_XDR to the
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CCFLAGS variable in the appropriate lo-level Makefile,
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CCFLAGS variable in the appropriate low-level Makefile,
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e.g. src/MAKE/Makefile.foo. This compatibility mode has been tested
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successfully on Cray XT3 and IBM BlueGene/L machines and should also
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work on the Cray XT4, IBM BG/P, and Windows XP machines.
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successfully on Cray XT3/XT4/XT5 and IBM BlueGene/L machines and
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should also work on IBM BG/P, and Windows XP/Vista/7 machines.
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</P>
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<P><B>Related commands:</B>
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</P>
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29
doc/dump.txt
29
doc/dump.txt
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@ -190,21 +190,22 @@ files are binary and thus may not be portable to different machines.
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The number of atoms per snapshot cannot change with the {dcd} style.
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The {unwrap} option of the "dump_modify"_dump_modify.html command
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allows DCD coordinates to be written "unwrapped" by the image flags
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for each atom. Unwrapped means that if the atom has passed thru a
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periodic boundary one or more times, the value is printed for what the
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coordinate would be if it had not been wrapped back into the periodic
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box. Note that these coordinates may thus be far outside the box size
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stored with the snapshot.
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for each atom. Unwrapped means that if the atom has passed through
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a periodic boundary one or more times, the value is printed for what
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the coordinate would be if it had not been wrapped back into the
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periodic box. Note that these coordinates may thus be far outside
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the box size stored with the snapshot.
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The {xtc} style writes XTC files, a compressed trajectory format used
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by the GROMACS molecular dynamics package, and described
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"here"_http://www.gromacs.org/documentation/reference_3.3/online/xtc.html.
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"here"_http://manual.gromacs.org/current/online/xtc.html.
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The precision used in XTC files can be adjusted via the
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"dump_modify"_dump_modify.html command. The default value of 1000
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means that coordinates are stored to 1/1000 nanometer accuracy. XTC
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files are portable binary files written in the NFS XDR data format, so
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that any machine which supports XDR should be able to read them. The
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{unwrap} option of the "dump_modify"_dump_modify.html command allows
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files are portable binary files written in the NFS XDR data format,
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so that any machine which supports XDR should be able to read them.
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The number of atoms per snapshot cannot change with the {xtc} style.
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The {unwrap} option of the "dump_modify"_dump_modify.html command allows
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XTC coordinates to be written "unwrapped" by the image flags for each
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atom. Unwrapped means that if the atom has passed thru a periodic
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boundary one or more times, the value is printed for what the
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@ -439,18 +440,18 @@ section of the documentation.
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The {xtc} style is part of the "xtc" package. It is only enabled if
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LAMMPS was built with that package. See the "Making
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LAMMPS"_Section_start.html#2_3 section for more info. This is because
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some machines may not support the lo-level XDR data format that XTC
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some machines may not support the low-level XDR data format that XTC
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files are written with, which will result in a compile-time error when
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a lo-level include file is not found. Putting this style in a package
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a low-level include file is not found. Putting this style in a package
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makes it easy to exclude from a LAMMPS build for those machines.
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However, the XTC package also includes two compatibility header files
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and associated functions, which should be a suitable substitute on
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machines that do not have the appropriate native header files. This
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option can be invoked at build time by adding -DLAMMPS_XDR to the
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CCFLAGS variable in the appropriate lo-level Makefile,
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CCFLAGS variable in the appropriate low-level Makefile,
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e.g. src/MAKE/Makefile.foo. This compatibility mode has been tested
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successfully on Cray XT3 and IBM BlueGene/L machines and should also
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work on the Cray XT4, IBM BG/P, and Windows XP machines.
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successfully on Cray XT3/XT4/XT5 and IBM BlueGene/L machines and
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should also work on IBM BG/P, and Windows XP/Vista/7 machines.
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[Related commands:]
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