git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6733 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -185,32 +185,48 @@ clean options).
|
||||
within the LAMMPS code. The options that are currently recogized are:
|
||||
</P>
|
||||
<UL><LI>-DLAMMPS_GZIP
|
||||
<LI>-DLAMMPS_JPEG
|
||||
<LI>-DLAMMPS_XDR
|
||||
<LI>-DLAMMPS_SMALLBIG
|
||||
<LI>-DLAMMPS_BIGBIG
|
||||
<LI>-DLAMMPS_SMALLSMALL
|
||||
<LI>-DLAMMPS_LONGLONG_TO_LONG
|
||||
<LI>-DPACK_ARRAY
|
||||
<LI>-DPACK_POINTER
|
||||
<LI>-DPACK_MEMCPY
|
||||
<LI>-DLAMMPS_XDR
|
||||
<LI>-DLAMMPS_JPEG
|
||||
<LI>-DPACK_MEMCPY
|
||||
</UL>
|
||||
<P>The read_data and dump commands will read/write gzipped files if you
|
||||
compile with -DLAMMPS_GZIP. It requires that your Unix support the
|
||||
"popen" command.
|
||||
</P>
|
||||
<P>Using one of the -DPACK_ARRAY, -DPACK_POINTER, and -DPACK_MEMCPY
|
||||
options can make for faster parallel FFTs (in the PPPM solver) on some
|
||||
platforms. The -DPACK_ARRAY setting is the default. See the
|
||||
<A HREF = "kspace_style.html">kspace_style</A> command for info about PPPM. See
|
||||
section (3.c) below for info about building LAMMPS with an FFT
|
||||
library.
|
||||
<P>If you use -DLAMMPS_JPEG, the <A HREF = "dump.html">dump image</A> command will be
|
||||
able to write out JPEG image files. If not, it will only be able to
|
||||
write out text-based PPM image files. For JPEG files, you must also
|
||||
link LAMMPS with a JPEG library, as described below.
|
||||
</P>
|
||||
<P>If you use -DLAMMPS_XDR, the build will include XDR compatibility
|
||||
files for doing particle dumps in XTC format. This is only necessary
|
||||
if your platform does have its own XDR files available. See the
|
||||
Restrictions section of the <A HREF = "dump.html">dump</A> command for details.
|
||||
</P>
|
||||
<P>If you use -DLAMMPS_JPEG, the <A HREF = "dump.html">dump image</A> command will be
|
||||
able to write out JPEG image files. If not, it will only be able to
|
||||
write out text-based PPM image files. For JPEG files, you must also
|
||||
link LAMMPS with a JPEG library, as described below.
|
||||
<P>Use at most one of the -DLAMMPS_SMALLBIG, -DLAMMPS_BIGBIG,
|
||||
-D-DLAMMPS_SMALLSMALL settings. The default is -DLAMMPS_SMALLBIG.
|
||||
These refer to use of 4-byte (small) vs 8-byte (big) integers within
|
||||
LAMMPS, as described in src/lmptype.h. The only reason to use the
|
||||
BIGBIG setting is to enable simulation of huge molecular systems with
|
||||
more than 2 billion atoms. The only reason to use the SMALLSMALL
|
||||
setting is if your machine does not support 64-bit integers.
|
||||
</P>
|
||||
<P>The -DLAMMPS_LONGLONG_TO_LONG setting may be needed if your system or
|
||||
MPI version does not recognize "long long" data types. In this case a
|
||||
"long" data type is likely already 64-bits, in which case this setting
|
||||
will convert to that data type.
|
||||
</P>
|
||||
<P>Using one of the -DPACK_ARRAY, -DPACK_POINTER, and -DPACK_MEMCPY
|
||||
options can make for faster parallel FFTs (in the PPPM solver) on some
|
||||
platforms. The -DPACK_ARRAY setting is the default. See the
|
||||
<A HREF = "kspace_style.html">kspace_style</A> command for info about PPPM. See
|
||||
Step 6 below for info about building LAMMPS with an FFT library.
|
||||
</P>
|
||||
<P><B>Step 5</B>
|
||||
</P>
|
||||
@ -386,9 +402,8 @@ makelist" command.
|
||||
</P>
|
||||
<P>(2) If you get an error that says something like 'identifier "atoll"
|
||||
is undefined', then your machine does not support "long long"
|
||||
integers, and you need to edit the src/lmptype.h file. There is a
|
||||
comment in the file about what to do. Basically you replace
|
||||
MPI_LONG_LONG with MPI_LONG and atoll with atol.
|
||||
integers. Try using the -DLAMMPS_LONGLONG_TO_LONG setting described
|
||||
above in Step 4.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
|
||||
@ -180,32 +180,48 @@ The LMP_INC variable is used to include options that turn on ifdefs
|
||||
within the LAMMPS code. The options that are currently recogized are:
|
||||
|
||||
-DLAMMPS_GZIP
|
||||
-DLAMMPS_JPEG
|
||||
-DLAMMPS_XDR
|
||||
-DLAMMPS_SMALLBIG
|
||||
-DLAMMPS_BIGBIG
|
||||
-DLAMMPS_SMALLSMALL
|
||||
-DLAMMPS_LONGLONG_TO_LONG
|
||||
-DPACK_ARRAY
|
||||
-DPACK_POINTER
|
||||
-DPACK_MEMCPY
|
||||
-DLAMMPS_XDR
|
||||
-DLAMMPS_JPEG :ul
|
||||
-DPACK_MEMCPY :ul
|
||||
|
||||
The read_data and dump commands will read/write gzipped files if you
|
||||
compile with -DLAMMPS_GZIP. It requires that your Unix support the
|
||||
"popen" command.
|
||||
|
||||
Using one of the -DPACK_ARRAY, -DPACK_POINTER, and -DPACK_MEMCPY
|
||||
options can make for faster parallel FFTs (in the PPPM solver) on some
|
||||
platforms. The -DPACK_ARRAY setting is the default. See the
|
||||
"kspace_style"_kspace_style.html command for info about PPPM. See
|
||||
section (3.c) below for info about building LAMMPS with an FFT
|
||||
library.
|
||||
If you use -DLAMMPS_JPEG, the "dump image"_dump.html command will be
|
||||
able to write out JPEG image files. If not, it will only be able to
|
||||
write out text-based PPM image files. For JPEG files, you must also
|
||||
link LAMMPS with a JPEG library, as described below.
|
||||
|
||||
If you use -DLAMMPS_XDR, the build will include XDR compatibility
|
||||
files for doing particle dumps in XTC format. This is only necessary
|
||||
if your platform does have its own XDR files available. See the
|
||||
Restrictions section of the "dump"_dump.html command for details.
|
||||
|
||||
If you use -DLAMMPS_JPEG, the "dump image"_dump.html command will be
|
||||
able to write out JPEG image files. If not, it will only be able to
|
||||
write out text-based PPM image files. For JPEG files, you must also
|
||||
link LAMMPS with a JPEG library, as described below.
|
||||
Use at most one of the -DLAMMPS_SMALLBIG, -DLAMMPS_BIGBIG,
|
||||
-D-DLAMMPS_SMALLSMALL settings. The default is -DLAMMPS_SMALLBIG.
|
||||
These refer to use of 4-byte (small) vs 8-byte (big) integers within
|
||||
LAMMPS, as described in src/lmptype.h. The only reason to use the
|
||||
BIGBIG setting is to enable simulation of huge molecular systems with
|
||||
more than 2 billion atoms. The only reason to use the SMALLSMALL
|
||||
setting is if your machine does not support 64-bit integers.
|
||||
|
||||
The -DLAMMPS_LONGLONG_TO_LONG setting may be needed if your system or
|
||||
MPI version does not recognize "long long" data types. In this case a
|
||||
"long" data type is likely already 64-bits, in which case this setting
|
||||
will convert to that data type.
|
||||
|
||||
Using one of the -DPACK_ARRAY, -DPACK_POINTER, and -DPACK_MEMCPY
|
||||
options can make for faster parallel FFTs (in the PPPM solver) on some
|
||||
platforms. The -DPACK_ARRAY setting is the default. See the
|
||||
"kspace_style"_kspace_style.html command for info about PPPM. See
|
||||
Step 6 below for info about building LAMMPS with an FFT library.
|
||||
|
||||
[Step 5]
|
||||
|
||||
@ -346,7 +362,6 @@ gmake foo :pre
|
||||
|
||||
You should get the executable lmp_foo when the build is complete.
|
||||
|
||||
|
||||
:line
|
||||
|
||||
[{Errors that can occur when making LAMMPS:}] :link(2_2_3)
|
||||
@ -382,9 +397,8 @@ makelist" command.
|
||||
|
||||
(2) If you get an error that says something like 'identifier "atoll"
|
||||
is undefined', then your machine does not support "long long"
|
||||
integers, and you need to edit the src/lmptype.h file. There is a
|
||||
comment in the file about what to do. Basically you replace
|
||||
MPI_LONG_LONG with MPI_LONG and atoll with atol.
|
||||
integers. Try using the -DLAMMPS_LONGLONG_TO_LONG setting described
|
||||
above in Step 4.
|
||||
|
||||
:line
|
||||
|
||||
|
||||
Reference in New Issue
Block a user