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11
doc/Section_howto.html
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@ -51,10 +51,9 @@ run will continue from where the previous run left off. Or binary
restart files can be saved to disk using the <A HREF = "restart.html">restart</A>
command. At a later time, these binary files can be read via a
<A HREF = "read_restart.html">read_restart</A> command in a new script. Or they can
be converted to text data files and read by a
<A HREF = "read_data.html">read_data</A> command in a new script. <A HREF = "Section_tools.html">This
section</A> discusses the <I>restart2data</I> tool that is
used to perform the conversion.
be converted to text data files using the <A HREF = "Section_start.html#start_7">-r command-line
switch</A> and read by a
<A HREF = "read_data.html">read_data</A> command in a new script.
</P>
<P>Here we give examples of 2 scripts that read either a binary restart
file or a converted data file and then issue a new run command to
@ -100,9 +99,9 @@ notice that the thermodynamic data match at step 50 (if you also put a
uses random numbers in a way that does not allow for perfect restarts.
</P>
<P>As an alternate approach, the restart file could be converted to a data
file using this tool:
file as follows:
</P>
<PRE>restart2data tmp.restart.50 tmp.restart.data
<PRE>lmp_g++ -r tmp.restart.50 tmp.restart.data
</PRE>
<P>Then, this script could be used to re-run the last 50 steps:
</P>

11
doc/Section_howto.txt
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@ -47,10 +47,9 @@ run will continue from where the previous run left off. Or binary
restart files can be saved to disk using the "restart"_restart.html
command. At a later time, these binary files can be read via a
"read_restart"_read_restart.html command in a new script. Or they can
be converted to text data files and read by a
"read_data"_read_data.html command in a new script. "This
section"_Section_tools.html discusses the {restart2data} tool that is
used to perform the conversion.
be converted to text data files using the "-r command-line
switch"_Section_start.html#start_7 and read by a
"read_data"_read_data.html command in a new script.
Here we give examples of 2 scripts that read either a binary restart
file or a converted data file and then issue a new run command to
@ -96,9 +95,9 @@ notice that the thermodynamic data match at step 50 (if you also put a
uses random numbers in a way that does not allow for perfect restarts.
As an alternate approach, the restart file could be converted to a data
file using this tool:
file as follows:
restart2data tmp.restart.50 tmp.restart.data :pre
lmp_g++ -r tmp.restart.50 tmp.restart.data :pre
Then, this script could be used to re-run the last 50 steps:

18
doc/Section_start.html
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@ -1018,7 +1018,8 @@ letter abbreviation can be used:
<LI>-p or -partition
<LI>-pl or -plog
<LI>-ps or -pscreen
<LI>-r or -reorder
<LI>-r or -restart
<LI>-ro or -reorder
<LI>-sc or -screen
<LI>-sf or -suffix
<LI>-v or -var
@ -1138,6 +1139,21 @@ sub-directory (-pscreen replica_files/screen). If this option is not
used the screen file for partition N is screen.N or whatever is
specified by the -screen command-line option.
</P>
<PRE>-restart restartfile datafile
</PRE>
<P>Convert the restart file into a data file and immediately exit. This
is the same operation as if the following 2-line input script were
run:
</P>
<PRE>read_restart restartfile
write_data datafile
</PRE>
<P>Note that the specified restartfile and datafile can have wild-card
characters ("*",%") as described by the
<A HREF = "read_restart.html">read_restart</A> and <A HREF = "write_data.html">write_data</A>
commands. But a filename such as file.* will need to be enclosed in
quotes to avoid shell expansion of the "*" character.
</P>
<PRE>-reorder nth N
-reorder custom filename
</PRE>

18
doc/Section_start.txt
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@ -1009,7 +1009,8 @@ letter abbreviation can be used:
-p or -partition
-pl or -plog
-ps or -pscreen
-r or -reorder
-r or -restart
-ro or -reorder
-sc or -screen
-sf or -suffix
-v or -var :ul
@ -1129,6 +1130,21 @@ sub-directory (-pscreen replica_files/screen). If this option is not
used the screen file for partition N is screen.N or whatever is
specified by the -screen command-line option.
-restart restartfile datafile :pre
Convert the restart file into a data file and immediately exit. This
is the same operation as if the following 2-line input script were
run:
read_restart restartfile
write_data datafile :pre
Note that the specified restartfile and datafile can have wild-card
characters ("*",%") as described by the
"read_restart"_read_restart.html and "write_data"_write_data.html
commands. But a filename such as file.* will need to be enclosed in
quotes to avoid shell expansion of the "*" character.
-reorder nth N
-reorder custom filename :pre

22
doc/Section_tools.html
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@ -417,12 +417,22 @@ the README.txt file for more info.
<H4><A NAME = "restart"></A>restart2data tool
</H4>
<P>IMPORTANT NOTE: LAMMPS now has a <A HREF = "write_data.html">write_data</A> command,
which can create a data file from within an input script. This means
a two line input script can read a restart file, and write it as a
data file. When the write_data command is fully functional, the
restart2data tool will be obsolete, and will be retired from the
distribution.
<P>IMPORTANT NOTE: This tool is now obsolete and is not included in the
current LAMMPS distribution. This is becaues there is now a
<A HREF = "write_data.html">write_data</A> command, which can create a data file
from within an input script. Running LAMMPS with the "-r"
<A HREF = "Section_start.html#start_7">command-line switch</A> as follows:
</P>
<P>lmp_g++ -r restartfile datafile
</P>
<P>is the same as running a 2-line input script:
</P>
<P>read_restart restartfile
write_data datafile
</P>
<P>which will produce the same data file that the restart2data tool used
to create. The following information is included in case you have an
older version of LAMMPS which still includes the restart2data tool.
</P>
<P>The file restart2data.cpp converts a binary LAMMPS restart file into
an ASCII data file. The syntax for running the tool is

22
doc/Section_tools.txt
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@ -413,12 +413,22 @@ These tools were written by Aidan Thompson at Sandia.
restart2data tool :h4,link(restart)
IMPORTANT NOTE: LAMMPS now has a "write_data"_write_data.html command,
which can create a data file from within an input script. This means
a two line input script can read a restart file, and write it as a
data file. When the write_data command is fully functional, the
restart2data tool will be obsolete, and will be retired from the
distribution.
IMPORTANT NOTE: This tool is now obsolete and is not included in the
current LAMMPS distribution. This is becaues there is now a
"write_data"_write_data.html command, which can create a data file
from within an input script. Running LAMMPS with the "-r"
"command-line switch"_Section_start.html#start_7 as follows:
lmp_g++ -r restartfile datafile
is the same as running a 2-line input script:
read_restart restartfile
write_data datafile
which will produce the same data file that the restart2data tool used
to create. The following information is included in case you have an
older version of LAMMPS which still includes the restart2data tool.
The file restart2data.cpp converts a binary LAMMPS restart file into
an ASCII data file. The syntax for running the tool is

6
doc/read_dump.html
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@ -71,9 +71,9 @@ coordinates, and optionally the atom velocities and image flags and
the simluation box dimensions. This is useful for restarting a run
from a particular snapshot in a dump file. See the
<A HREF = "read_restart.html">read_restart</A> and <A HREF = "read_data.html">read_data</A>
commands and the <A HREF = "Section_tools.html#restart">restart2data</A> tool for
alternative methods to do this. Also see the <A HREF = "rerun.html">rerun</A>
command for a means of reading multiple snapshots from a dump file.
commands for alternative methods to do this. Also see the
<A HREF = "rerun.html">rerun</A> command for a means of reading multiple snapshots
from a dump file.
</P>
<P>Note that a simulation box must already be defined before using the
read_dump command. This can be done by the

6
doc/read_dump.txt
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@ -61,9 +61,9 @@ coordinates, and optionally the atom velocities and image flags and
the simluation box dimensions. This is useful for restarting a run
from a particular snapshot in a dump file. See the
"read_restart"_read_restart.html and "read_data"_read_data.html
commands and the "restart2data"_Section_tools.html#restart tool for
alternative methods to do this. Also see the "rerun"_rerun.html
command for a means of reading multiple snapshots from a dump file.
commands for alternative methods to do this. Also see the
"rerun"_rerun.html command for a means of reading multiple snapshots
from a dump file.
Note that a simulation box must already be defined before using the
read_dump command. This can be done by the

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doc/read_restart.html
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@ -61,9 +61,9 @@ produced the restart file, it could be a LAMMPS bug, so consider
wrong.
</P>
<P>Because restart files are binary, they may not be portable to other
machines. They can be converted to ASCII data files using the
<A HREF = "Section_tools.html#restart">restart2data tool</A> in the tools
sub-directory of the LAMMPS distribution.
machines. In this case, you can use the <A HREF = "Section_start.html#start_7">-r command-line
switch</A> to convert a restart file to a data
file.
</P>
<P>Similar to how restart files are written (see the
<A HREF = "write_restart.html">write_restart</A> and <A HREF = "restart.html">restart</A>
@ -81,16 +81,16 @@ set of multiple files to exist. The <A HREF = "restart.html">restart</A> and
<A HREF = "write_restart.html">write_restart</A> commands explain how such sets are
created. Read_restart will first read a filename where "%" is
replaced by "base". This file tells LAMMPS how many processors
created the set. Read_restart then reads the additional files. For
example, if the restart file was specified as save.% when it was
written, then read_restart reads the files save.base, save.0, save.1,
... save.P-1, where P is the number of processors that created the
restart file. The processors in the current LAMMPS simulation share
the work of reading these files; each reads a roughly equal subset of
the files. The number of processors which created the set can be
different the number of processors in the current LAMMPS simulation.
This can be a fast mode of input on parallel machines that support
parallel I/O.
created the set and how many files are in it. Read_restart then reads
the additional files. For example, if the restart file was specified
as save.% when it was written, then read_restart reads the files
save.base, save.0, save.1, ... save.P-1, where P is the number of
processors that created the restart file. The processors in the
current LAMMPS simulation share the work of reading these files; each
reads a roughly equal subset of the files. The number of processors
which created the set can be different the number of processors in the
current LAMMPS simulation. This can be a fast mode of input on
parallel machines that support parallel I/O.
</P>
<HR>

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doc/read_restart.txt
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@ -58,9 +58,9 @@ produced the restart file, it could be a LAMMPS bug, so consider
wrong.
Because restart files are binary, they may not be portable to other
machines. They can be converted to ASCII data files using the
"restart2data tool"_Section_tools.html#restart in the tools
sub-directory of the LAMMPS distribution.
machines. In this case, you can use the "-r command-line
switch"_Section_start.html#start_7 to convert a restart file to a data
file.
Similar to how restart files are written (see the
"write_restart"_write_restart.html and "restart"_restart.html
@ -78,16 +78,16 @@ set of multiple files to exist. The "restart"_restart.html and
"write_restart"_write_restart.html commands explain how such sets are
created. Read_restart will first read a filename where "%" is
replaced by "base". This file tells LAMMPS how many processors
created the set. Read_restart then reads the additional files. For
example, if the restart file was specified as save.% when it was
written, then read_restart reads the files save.base, save.0, save.1,
... save.P-1, where P is the number of processors that created the
restart file. The processors in the current LAMMPS simulation share
the work of reading these files; each reads a roughly equal subset of
the files. The number of processors which created the set can be
different the number of processors in the current LAMMPS simulation.
This can be a fast mode of input on parallel machines that support
parallel I/O.
created the set and how many files are in it. Read_restart then reads
the additional files. For example, if the restart file was specified
as save.% when it was written, then read_restart reads the files
save.base, save.0, save.1, ... save.P-1, where P is the number of
processors that created the restart file. The processors in the
current LAMMPS simulation share the work of reading these files; each
reads a roughly equal subset of the files. The number of processors
which created the set can be different the number of processors in the
current LAMMPS simulation. This can be a fast mode of input on
parallel machines that support parallel I/O.
:line

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doc/restart.html
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@ -14,13 +14,27 @@
<P><B>Syntax:</B>
</P>
<PRE>restart 0
restart N root
restart N file1 file2
restart N root keyword value ...
restart N file1 file2 keyword value ...
</PRE>
<UL><LI>N = write a restart file every this many timesteps
<LI>N can be a variable (see below)
<LI>root = filename to which timestep # is appended
<UL><LI>N = write a restart file every this many timesteps
<LI>N can be a variable (see below)
<LI>root = filename to which timestep # is appended
<LI>file1,file2 = two full filenames, toggle between them when writing file
<LI>zero or more keyword/value pairs may be appended
<LI>keyword = <I>fileper</I> or <I>nfile</I>
<PRE> <I>fileper</I> arg = Np
Np = write one file for every this many processors
<I>nfile</I> arg = Nf
Nf = write this many files, one from each of Nf processors
</PRE>
</UL>
<P><B>Examples:</B>
</P>
@ -67,7 +81,8 @@ For example, the files written on step 1000 for filename restart.%
would be restart.base.1000, restart.0.1000, restart.1.1000, ...,
restart.P-1.1000. This creates smaller files and can be a fast mode
of output and subsequent input on parallel machines that support
parallel I/O.
parallel I/O. The optional <I>fileper</I> and <I>nfile</I> keywords discussed
below can alter the number of files written.
</P>
<P>Restart files are written on timesteps that are a multiple of N but
not on the first timestep of a run or minimization. You can use the
@ -99,18 +114,37 @@ restart v_s tmp.restart
<HR>
<P>See the <A HREF = "read_restart.html">read_restart</A> command for information about
what is stored in a restart file.
what is stored in a restart file.
</P>
<P>Restart files can be read by a <A HREF = "read_restart.html">read_restart</A>
command to restart a simulation from a particular state. Because the
file is binary (to enable exact restarts), it may not be readable on
another machine. In this case, the <A HREF = "Section_tools.html#restart">restart2data
program</A> in the tools directory can be used
to convert a restart file to an ASCII data file. Both the
read_restart command and restart2data tool can read in a restart file
that was written with the "%" character so that multiple files were
created.
another machine. In this case, you can use the <A HREF = "Section_start.html#start_7">-r command-line
switch</A> to convert a restart file to a data
file.
</P>
<HR>
<P>The optional <I>nfile</I> or <I>fileper</I> keywords can be used in conjunction
with the "%" wildcard character in the specified restart file name(s).
As explained above, the "%" character causes the restart file to be
written in pieces, one piece for each of P processors. By default P =
the number of processors the simulation is running on. The <I>nfile</I> or
<I>fileper</I> keyword can be used to set P to a smaller value, which can
be more efficient when running on a large number of processors.
</P>
<P>The <I>nfile</I> keyword sets P to the specified Nf value. For example, if
Nf = 4, and the simulation is running on 100 processors, 4 files will
be written, by processors 0,25,50,75. Each will collect information
from itself and the next 24 processors and write it to a restart file.
</P>
<P>For the <I>fileper</I> keyword, the specified value of Np means write one
file for every Np processors. For example, if Np = 4, every 4th
processor (0,4,8,12,etc) will collect information from itself and the
next 3 processors and write it to a restart file.
</P>
<HR>
<P><B>Restrictions:</B> none
</P>
<P><B>Related commands:</B>

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doc/restart.txt
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@ -11,13 +11,20 @@ restart command :h3
[Syntax:]
restart 0
restart N root
restart N file1 file2 :pre
restart N root keyword value ...
restart N file1 file2 keyword value ... :pre
N = write a restart file every this many timesteps
N can be a variable (see below)
root = filename to which timestep # is appended
file1,file2 = two full filenames, toggle between them when writing file :ul
N = write a restart file every this many timesteps :ulb,l
N can be a variable (see below) :l
root = filename to which timestep # is appended :l
file1,file2 = two full filenames, toggle between them when writing file :l
zero or more keyword/value pairs may be appended :l
keyword = {fileper} or {nfile} :l
{fileper} arg = Np
Np = write one file for every this many processors
{nfile} arg = Nf
Nf = write this many files, one from each of Nf processors :pre
:ule
[Examples:]
@ -64,7 +71,8 @@ For example, the files written on step 1000 for filename restart.%
would be restart.base.1000, restart.0.1000, restart.1.1000, ...,
restart.P-1.1000. This creates smaller files and can be a fast mode
of output and subsequent input on parallel machines that support
parallel I/O.
parallel I/O. The optional {fileper} and {nfile} keywords discussed
below can alter the number of files written.
Restart files are written on timesteps that are a multiple of N but
not on the first timestep of a run or minimization. You can use the
@ -96,17 +104,36 @@ restart v_s tmp.restart :pre
:line
See the "read_restart"_read_restart.html command for information about
what is stored in a restart file.
what is stored in a restart file.
Restart files can be read by a "read_restart"_read_restart.html
command to restart a simulation from a particular state. Because the
file is binary (to enable exact restarts), it may not be readable on
another machine. In this case, the "restart2data
program"_Section_tools.html#restart in the tools directory can be used
to convert a restart file to an ASCII data file. Both the
read_restart command and restart2data tool can read in a restart file
that was written with the "%" character so that multiple files were
created.
another machine. In this case, you can use the "-r command-line
switch"_Section_start.html#start_7 to convert a restart file to a data
file.
:line
The optional {nfile} or {fileper} keywords can be used in conjunction
with the "%" wildcard character in the specified restart file name(s).
As explained above, the "%" character causes the restart file to be
written in pieces, one piece for each of P processors. By default P =
the number of processors the simulation is running on. The {nfile} or
{fileper} keyword can be used to set P to a smaller value, which can
be more efficient when running on a large number of processors.
The {nfile} keyword sets P to the specified Nf value. For example, if
Nf = 4, and the simulation is running on 100 processors, 4 files will
be written, by processors 0,25,50,75. Each will collect information
from itself and the next 24 processors and write it to a restart file.
For the {fileper} keyword, the specified value of Np means write one
file for every Np processors. For example, if Np = 4, every 4th
processor (0,4,8,12,etc) will collect information from itself and the
next 3 processors and write it to a restart file.
:line
[Restrictions:] none

5
doc/write_data.html
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@ -65,10 +65,7 @@ original input script.
<A HREF = "restart.html">restart</A>, <A HREF = "write_restart.html">write_restart</A>, and
<A HREF = "read_restart.html">read_restart</A> commands. You can also convert
binary restart files to text data files, after a simulation has run,
using the <A HREF = "Section_tools.html#restart2data">restart2data</A> tool in the
tools directory. When the write_data command is fully implemented
(see NOTE above), the restart2data command will be obsolete and will
be removed from the LAMMPS distribution.
using the <A HREF = "Section_start.html#start_7">-r command-line switch</A>.
</P>
<P>IMPORTANT NOTE: Only limited information about a simulation is stored
in a data file. For example, no information about atom

5
doc/write_data.txt
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@ -58,10 +58,7 @@ If you want to do more exact restarts, using binary files, see the
"restart"_restart.html, "write_restart"_write_restart.html, and
"read_restart"_read_restart.html commands. You can also convert
binary restart files to text data files, after a simulation has run,
using the "restart2data"_Section_tools.html#restart2data tool in the
tools directory. When the write_data command is fully implemented
(see NOTE above), the restart2data command will be obsolete and will
be removed from the LAMMPS distribution.
using the "-r command-line switch"_Section_start.html#start_7.
IMPORTANT NOTE: Only limited information about a simulation is stored
in a data file. For example, no information about atom

54
doc/write_restart.html
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@ -13,23 +13,34 @@
</H3>
<P><B>Syntax:</B>
</P>
<PRE>write_restart file
<PRE>write_restart file keyword value ...
</PRE>
<UL><LI>file = name of file to write restart information to
<LI>zero or more keyword/value pairs may be appended
<LI>keyword = <I>fileper</I> or <I>nfile</I>
<PRE> <I>fileper</I> arg = Np
Np = write one file for every this many processors
<I>nfile</I> arg = Nf
Nf = write this many files, one from each of Nf processors
</PRE>
</UL>
<P><B>Examples:</B>
</P>
<PRE>write_restart restart.equil
write_restart poly.%.*
write_restart poly.%.* nfile 10
</PRE>
<P><B>Description:</B>
</P>
<P>Write a binary restart file of the current state of the simulation.
</P>
<P>During a long simulation, the <A HREF = "restart.html">restart</A> command is
typically used to dump restart files periodically. The write_restart
command is useful after a minimization or whenever you wish to write
out a single current restart file.
typically used to output restart files periodically. The
write_restart command is useful after a minimization or whenever you
wish to write out a single current restart file.
</P>
<P>Similar to <A HREF = "dump.html">dump</A> files, the restart filename can contain
two wild-card characters. If a "*" appears in the filename, it is
@ -41,16 +52,15 @@ contains global information. For example, the files written for
filename restart.% would be restart.base, restart.0, restart.1, ...
restart.P-1. This creates smaller files and can be a fast mode of
output and subsequent input on parallel machines that support parallel
I/O.
I/O. The optional <I>fileper</I> and <I>nfile</I> keywords discussed below can
alter the number of files written.
</P>
<P>Restart files can be read by a <A HREF = "read_restart.html">read_restart</A>
command to restart a simulation from a particular state. Because the
file is binary (to enable exact restarts), it may not be readable on
another machine. In this case, the restart2data program in the tools
directory can be used to convert a restart file to an ASCII data file.
Both the read_restart command and restart2data tool can read in a
restart file that was written with the "%" character so that multiple
files were created.
another machine. In this case, you can use the <A HREF = "Section_start.html#start_7">-r command-line
switch</A> to convert a restart file to a data
file.
</P>
<P>IMPORTANT NOTE: Although the purpose of restart files is to enable
restarting a simulation from where it left off, not all information
@ -63,6 +73,28 @@ in order to re-use that information. See the
<A HREF = "read_restart.html">read_restart</A> command for information about what is
stored in a restart file.
</P>
<HR>
<P>The optional <I>nfile</I> or <I>fileper</I> keywords can be used in conjunction
with the "%" wildcard character in the specified restart file name.
As explained above, the "%" character causes the restart file to be
written in pieces, one piece for each of P processors. By default P =
the number of processors the simulation is running on. The <I>nfile</I> or
<I>fileper</I> keyword can be used to set P to a smaller value, which can
be more efficient when running on a large number of processors.
</P>
<P>The <I>nfile</I> keyword sets P to the specified Nf value. For example, if
Nf = 4, and the simulation is running on 100 processors, 4 files will
be written, by processors 0,25,50,75. Each will collect information
from itself and the next 24 processors and write it to a restart file.
</P>
<P>For the <I>fileper</I> keyword, the specified value of Np means write one
file for every Np processors. For example, if Np = 4, every 4th
processor (0,4,8,12,etc) will collect information from itself and the
next 3 processors and write it to a restart file.
</P>
<HR>
<P><B>Restrictions:</B>
</P>
<P>This command requires inter-processor communication to migrate atoms

52
doc/write_restart.txt
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@ -10,23 +10,30 @@ write_restart command :h3
[Syntax:]
write_restart file :pre
write_restart file keyword value ... :pre
file = name of file to write restart information to :ul
file = name of file to write restart information to :ulb,l
zero or more keyword/value pairs may be appended :l
keyword = {fileper} or {nfile} :l
{fileper} arg = Np
Np = write one file for every this many processors
{nfile} arg = Nf
Nf = write this many files, one from each of Nf processors :pre
:ule
[Examples:]
write_restart restart.equil
write_restart poly.%.* :pre
write_restart poly.%.* nfile 10 :pre
[Description:]
Write a binary restart file of the current state of the simulation.
During a long simulation, the "restart"_restart.html command is
typically used to dump restart files periodically. The write_restart
command is useful after a minimization or whenever you wish to write
out a single current restart file.
typically used to output restart files periodically. The
write_restart command is useful after a minimization or whenever you
wish to write out a single current restart file.
Similar to "dump"_dump.html files, the restart filename can contain
two wild-card characters. If a "*" appears in the filename, it is
@ -38,16 +45,15 @@ contains global information. For example, the files written for
filename restart.% would be restart.base, restart.0, restart.1, ...
restart.P-1. This creates smaller files and can be a fast mode of
output and subsequent input on parallel machines that support parallel
I/O.
I/O. The optional {fileper} and {nfile} keywords discussed below can
alter the number of files written.
Restart files can be read by a "read_restart"_read_restart.html
command to restart a simulation from a particular state. Because the
file is binary (to enable exact restarts), it may not be readable on
another machine. In this case, the restart2data program in the tools
directory can be used to convert a restart file to an ASCII data file.
Both the read_restart command and restart2data tool can read in a
restart file that was written with the "%" character so that multiple
files were created.
another machine. In this case, you can use the "-r command-line
switch"_Section_start.html#start_7 to convert a restart file to a data
file.
IMPORTANT NOTE: Although the purpose of restart files is to enable
restarting a simulation from where it left off, not all information
@ -60,6 +66,28 @@ in order to re-use that information. See the
"read_restart"_read_restart.html command for information about what is
stored in a restart file.
:line
The optional {nfile} or {fileper} keywords can be used in conjunction
with the "%" wildcard character in the specified restart file name.
As explained above, the "%" character causes the restart file to be
written in pieces, one piece for each of P processors. By default P =
the number of processors the simulation is running on. The {nfile} or
{fileper} keyword can be used to set P to a smaller value, which can
be more efficient when running on a large number of processors.
The {nfile} keyword sets P to the specified Nf value. For example, if
Nf = 4, and the simulation is running on 100 processors, 4 files will
be written, by processors 0,25,50,75. Each will collect information
from itself and the next 24 processors and write it to a restart file.
For the {fileper} keyword, the specified value of Np means write one
file for every Np processors. For example, if Np = 4, every 4th
processor (0,4,8,12,etc) will collect information from itself and the
next 3 processors and write it to a restart file.
:line
[Restrictions:]
This command requires inter-processor communication to migrate atoms