The primary author of the code is Steve Plimpton, who can be -contacted at sjplimp@sandia.gov. The LAMMPS WWW Site at -www.cs.sandia.gov/~sjplimp/lammps.html has more information about the -code and its uses. +
The developers of LAMMPS are Steve Plimpton, Paul Crozier, and +Aidan Thompson who can be contacted at "sjplimp, pscrozi, athomps at +sandia.gov. The LAMMPS WWW Site at http://lammps.sandia.gov has +more information about the code and its uses.
- -The LAMMPS documentation is organized into the following sections. If you find errors or omissions in this manual or have suggestions for -useful information to add, please send us an email so we can -improve the LAMMPS documentation. +useful information to add, please send an email to the developers so +we can improve the LAMMPS documentation.
PDF file of the entire manual, generated by htmldoc diff --git a/doc/Manual.txt b/doc/Manual.txt index 4f5b012106..9800f0a71c 100644 --- a/doc/Manual.txt +++ b/doc/Manual.txt @@ -21,20 +21,19 @@ National Laboratories, a US Department of Energy facility, with funding from the DOE. It is an open-source code, distributed freely under the terms of the GNU Public License (GPL). -The primary author of the code is "Steve Plimpton"_sjp, who can be -contacted at "sjplimp@sandia.gov"_mail. The "LAMMPS WWW Site"_lws at -www.cs.sandia.gov/~sjplimp/lammps.html has more information about the -code and its uses. +The developers of LAMMPS are "Steve Plimpton"_sjp, Paul Crozier, and +Aidan Thompson who can be contacted at "sjplimp, pscrozi, athomps at +sandia.gov. The "LAMMPS WWW Site"_lws at http://lammps.sandia.gov has +more information about the code and its uses. :link(sjp,http://www.cs.sandia.gov/~sjplimp) -:link(mail,mailto:sjplimp@sandia.gov) :line The LAMMPS documentation is organized into the following sections. If you find errors or omissions in this manual or have suggestions for -useful information to add, please send us an "email"_mail so we can -improve the LAMMPS documentation. +useful information to add, please send an email to the developers so +we can improve the LAMMPS documentation. "PDF file"_Manual.pdf of the entire manual, generated by "htmldoc"_http://www.easysw.com/htmldoc diff --git a/doc/Section_errors.html b/doc/Section_errors.html index a72c0bb6c9..a67e92cba6 100644 --- a/doc/Section_errors.html +++ b/doc/Section_errors.html @@ -47,10 +47,8 @@ you can fix the problem. Of course LAMMPS cannot figure out your physics mistakes, like choosing too big a timestep, specifying invalid force field coefficients, or putting 2 atoms on top of each other! If you find errors that LAMMPS doesn't catch that you think it should -flag, please send us an email. +flag, please send an email to the developers.
- -If you get an error message about an invalid command in your input script, you can determine what command is causing the problem by looking in the log.lammps file or using the echo command @@ -94,7 +92,7 @@ buffering or boost the sizes of messages that can be buffered.
If you are confident that you have found a bug in LAMMPS, we'd like to -know about it via email. +know about it via email.
First, check the "New features and bug fixes" section of the LAMMPS WWW site to see if the bug has already been reported or fixed. diff --git a/doc/Section_errors.txt b/doc/Section_errors.txt index aef84fa96b..ad3e6ad192 100644 --- a/doc/Section_errors.txt +++ b/doc/Section_errors.txt @@ -44,9 +44,7 @@ you can fix the problem. Of course LAMMPS cannot figure out your physics mistakes, like choosing too big a timestep, specifying invalid force field coefficients, or putting 2 atoms on top of each other! If you find errors that LAMMPS doesn't catch that you think it should -flag, please send us an "email"_mail. - -:link(mail,mailto:sjplimp@sandia.gov) +flag, please send an email to the developers. If you get an error message about an invalid command in your input script, you can determine what command is causing the problem by diff --git a/doc/Section_intro.html b/doc/Section_intro.html index 3e33b50266..96c148536b 100644 --- a/doc/Section_intro.html +++ b/doc/Section_intro.html @@ -339,11 +339,9 @@ source file headers (including the copyright and GPL notices) should remain part of the code.
In the spirit of an open-source code, these are various ways you can -contribute to making LAMMPS better. You can send email on any -of these items. +contribute to making LAMMPS better. You can send email to the +developers on any of these items.
- -If you use LAMMPS results in your published work, please cite the J Comp Phys reference and include a pointer to the LAMMPS WWW Site -(www.cs.sandia.gov/~sjplimp/lammps.html). A paper describing the -latest version of LAMMPS is in the works; when it appears in print, -you can check the LAMMPS WWW Site for a more current citation. +(http://lammps.sandia.gov). A paper describing the latest version of +LAMMPS is in the works; when it appears in print, you can check the +LAMMPS WWW Site for a more current citation.
If you send me information about your publication, I'll be pleased to add it to the Publications page of the LAMMPS WWW Site. Ditto for a picture or movie for the Pictures or Movies pages.
-The primary author of LAMMPS is Steve Plimpton at Sandia -National Labs. Others have made significant contributions to the -code: +
The core group of LAMMPS developers are at Sandia National Labs. They +include Steve Plimpton, Paul Crozier, and Aidan Thompson and can +be contacted via email: sjplimp, pscrozi, athomps at sandia.gov. +
+Here are various folks who have made significant contributions to +features in LAMMPS:
diff --git a/doc/Section_intro.txt b/doc/Section_intro.txt index 5a480fe731..c252ce3da3 100644 --- a/doc/Section_intro.txt +++ b/doc/Section_intro.txt @@ -327,10 +327,8 @@ source file headers (including the copyright and GPL notices) should remain part of the code. In the spirit of an open-source code, these are various ways you can -contribute to making LAMMPS better. You can send "email"_email on any -of these items. - -:link(email,mailto:sjplimp@sandia.gov) +contribute to making LAMMPS better. You can send email to the +developers on any of these items. Point prospective users to the "LAMMPS WWW Site"_lws. Mention it in talks or link to it from your WWW site. :ulb,l @@ -407,17 +405,20 @@ Computing, Minneapolis, MN (March 1997). If you use LAMMPS results in your published work, please cite the J Comp Phys reference and include a pointer to the "LAMMPS WWW Site"_lws -(www.cs.sandia.gov/~sjplimp/lammps.html). A paper describing the -latest version of LAMMPS is in the works; when it appears in print, -you can check the "LAMMPS WWW Site"_lws for a more current citation. +(http://lammps.sandia.gov). A paper describing the latest version of +LAMMPS is in the works; when it appears in print, you can check the +"LAMMPS WWW Site"_lws for a more current citation. If you send me information about your publication, I'll be pleased to add it to the Publications page of the "LAMMPS WWW Site"_lws. Ditto for a picture or movie for the Pictures or Movies pages. -The primary author of LAMMPS is "Steve Plimpton"_sjp at Sandia -National Labs. Others have made significant contributions to the -code: +The core group of LAMMPS developers are at Sandia National Labs. They +include "Steve Plimpton"_sjp, Paul Crozier, and Aidan Thompson and can +be contacted via email: sjplimp, pscrozi, athomps at sandia.gov. + +Here are various folks who have made significant contributions to +features in LAMMPS: :link(sjp,http://www.cs.sandia.gov/~sjplimp) diff --git a/doc/Section_modify.html b/doc/Section_modify.html index 2f51185df2..7e7088827f 100644 --- a/doc/Section_modify.html +++ b/doc/Section_modify.html @@ -119,11 +119,10 @@ follow the unit conventions discussed by the units command.If you add something you think is truly useful and doesn't impact -LAMMPS performance when it isn't used, send me an email. We -might be interested in adding it to the LAMMPS distribution. +LAMMPS performance when it isn't used, send an email to the +developers. We might be interested in adding it to the LAMMPS +distribution.
- -If you have a build problem that you are convinced is a LAMMPS issue (e.g. the compiler complains about a line of LAMMPS source code), then -please send an email. Note that doesn't include linking -problems - that's a question for a local expert! +please send an email to the developers. Note that doesn't include +linking problems - that's a question for a local expert!
- -Also, if you succeed in building LAMMPS on a new kind of machine (which there isn't a similar Makefile for in the distribution), send -it to sjplimp@sandia.gov and we'll include it in future LAMMPS -releases. +it to the developers and we'll include it in future LAMMPS releases.
Building a LAMMPS executable:
@@ -179,7 +176,7 @@ you'll need to set the appropriate -I and -L switches in Makefile.foo.If you examine fft3d.c and fft3d.h you'll see it's possible to add other vendor FFT libraries via #ifdef statements in the appropriate places. If you successfully add a new FFT option, like -DFFT_IBM, -please send me an email; I'd like to add it to LAMMPS. +please send the developers an email; we'd like to add it to LAMMPS.
(6) If you don't plan to use PPPM, you don't need an FFT library. Use a -DFFT_NONE switch in the CCFLAGS setting of Makefile.foo, or exclude diff --git a/doc/Section_start.txt b/doc/Section_start.txt index e8cd0e29aa..c68ff1a588 100644 --- a/doc/Section_start.txt +++ b/doc/Section_start.txt @@ -52,22 +52,19 @@ makefile, there are compiler options, additional libraries can be used (MPI, FFT), etc. Please read this section carefully. If you are not comfortable with makefiles, or building codes on a Unix platform, or running an MPI job on your machine, please find a local expert to help -you. Many of the emails I get about build and run problems are not +you. Many of the emails we get about build and run problems are not really about LAMMPS - they are peculiar to the user's system, compilers, libraries, etc. Such questions are better answered by a local expert. If you have a build problem that you are convinced is a LAMMPS issue (e.g. the compiler complains about a line of LAMMPS source code), then -please send an "email"_mail. Note that doesn't include linking -problems - that's a question for a local expert! - -:link(mail,mailto:sjplimp@sandia.gov) +please send an email to the developers. Note that doesn't include +linking problems - that's a question for a local expert! Also, if you succeed in building LAMMPS on a new kind of machine (which there isn't a similar Makefile for in the distribution), send -it to sjplimp@sandia.gov and we'll include it in future LAMMPS -releases. +it to the developers and we'll include it in future LAMMPS releases. [{Building a LAMMPS executable:}] @@ -174,7 +171,7 @@ you'll need to set the appropriate -I and -L switches in Makefile.foo. If you examine fft3d.c and fft3d.h you'll see it's possible to add other vendor FFT libraries via #ifdef statements in the appropriate places. If you successfully add a new FFT option, like -DFFT_IBM, -please send me an email; I'd like to add it to LAMMPS. +please send the developers an email; we'd like to add it to LAMMPS. (6) If you don't plan to use PPPM, you don't need an FFT library. Use a -DFFT_NONE switch in the CCFLAGS setting of Makefile.foo, or exclude diff --git a/doc/pair_style_hybrid.html b/doc/pair_style_hybrid.html index 5d291aca13..3869d9fb94 100644 --- a/doc/pair_style_hybrid.html +++ b/doc/pair_style_hybrid.html @@ -56,6 +56,18 @@ atoms in the simulation will have both EAM and charge attributes.
Restrictions: none
+When using a long-range Coulomic solver (via the +kspace_style command) with pair_style hybrid, one or +more sub-styles will be of the "long" variety. +E.g. lj/cut/coul/long or buck/coul/long. It is OK to have more +than one sub-style with a "long" component, but you must insure that +the short-range Coulombic cutoff used by each of these pair styles is +consistent. Else the long-range Coulombic solve will be inconsistent. +
+The hybrid style cannot include any of the granular styles in its +list of styles to use. Only one coul/long style can be used in the +list of hybrid styles. +
Related commands: