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patch 31Mar17 for stable release

This commit is contained in:
Steve Plimpton 2017-03-30 10:07:27 -06:00
parent 4466d9fb4a
commit ae56b9ad89
6 changed files with 9 additions and 10 deletions
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4
doc/src/Manual.txt
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@ -1,7 +1,7 @@
<!-- HTML_ONLY --> <!-- HTML_ONLY -->
<HEAD> <HEAD>
<TITLE>LAMMPS Users Manual</TITLE> <TITLE>LAMMPS Users Manual</TITLE>
<META NAME="docnumber" CONTENT="28 Mar 2017 version"> <META NAME="docnumber" CONTENT="31 Mar 2017 version">
<META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories"> <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
<META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License."> <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
</HEAD> </HEAD>
@ -21,7 +21,7 @@
<H1></H1> <H1></H1>
LAMMPS Documentation :c,h3 LAMMPS Documentation :c,h3
28 Mar 2017 version :c,h4 31 Mar 2017 version :c,h4
Version info: :h4 Version info: :h4

2
doc/src/Section_howto.txt
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@ -1686,7 +1686,7 @@ nph) and Berendsen:
The "fix npt"_fix_nh.html commands include a Nose-Hoover thermostat The "fix npt"_fix_nh.html commands include a Nose-Hoover thermostat
and barostat. "Fix nph"_fix_nh.html is just a Nose/Hoover barostat; and barostat. "Fix nph"_fix_nh.html is just a Nose/Hoover barostat;
it does no thermostatting. Both "fix nph"_fix_nh.html and "fix it does no thermostatting. Both "fix nph"_fix_nh.html and "fix
press/bernendsen"_fix_press_berendsen.html can be used in conjunction press/berendsen"_fix_press_berendsen.html can be used in conjunction
with any of the thermostatting fixes. with any of the thermostatting fixes.
As with the thermostats, "fix npt"_fix_nh.html and "fix As with the thermostats, "fix npt"_fix_nh.html and "fix

4
doc/src/dihedral_charmm.txt
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@ -90,8 +90,8 @@ the difference between the {charmm} and {charmmfsh} styles is in the
computation of the 1-4 non-bond interactions, though only if the computation of the 1-4 non-bond interactions, though only if the
distance between the two atoms is within the switching region of the distance between the two atoms is within the switching region of the
pairwise potential defined by the corresponding CHARMM pair style, pairwise potential defined by the corresponding CHARMM pair style,
i.e. between the inner and outer cutoffs specified for the pair style. i.e. within the outer cutoff specified for the pair style. The
The {charmmfsh} style should only be used when using the "pair_style {charmmfsh} style should only be used when using the "pair_style
lj/charmmfsw/coul/charmmfsh"_pair_charmm.html to make the Coulombic lj/charmmfsw/coul/charmmfsh"_pair_charmm.html to make the Coulombic
pairwise calculations consistent. Use the {charmm} style with pairwise calculations consistent. Use the {charmm} style with
long-range Coulombics or the older "pair_style long-range Coulombics or the older "pair_style

4
doc/src/pair_charmm.txt
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@ -49,8 +49,8 @@ args = list of arguments for a particular style :ul
pair_style lj/charmm/coul/charmm 8.0 10.0 pair_style lj/charmm/coul/charmm 8.0 10.0
pair_style lj/charmm/coul/charmm 8.0 10.0 7.0 9.0 pair_style lj/charmm/coul/charmm 8.0 10.0 7.0 9.0
pair_style lj/charmmfsw/coul/charmmfsh 8.0 10.0 pair_style lj/charmmfsw/coul/charmmfsh 10.0 12.0
pair_style lj/charmmfsw/coul/charmmfsh 8.0 10.0 7.0 9.0 pair_style lj/charmmfsw/coul/charmmfsh 10.0 12.0 9.0
pair_coeff * * 100.0 2.0 pair_coeff * * 100.0 2.0
pair_coeff 1 1 100.0 2.0 150.0 3.5 :pre pair_coeff 1 1 100.0 2.0 150.0 3.5 :pre

3
src/fix_halt.cpp
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@ -254,10 +254,9 @@ double FixHalt::tlimit()
bigint final = update->firststep + bigint final = update->firststep +
static_cast<bigint> (tratio*value/cpu * elapsed); static_cast<bigint> (tratio*value/cpu * elapsed);
nextstep = (final/nevery)*nevery + nevery; nextstep = (final/nevery)*nevery + nevery;
if (nextstep == update->ntimestep) nextstep += nevery;
tratio = 1.0; tratio = 1.0;
} }
//printf("EVAL %ld %g %d\n",update->ntimestep,cpu,nevery);
return cpu; return cpu;
} }

2
src/version.h
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@ -1 +1 @@
#define LAMMPS_VERSION "28 Mar 2017" #define LAMMPS_VERSION "31 Mar 2017"