Commit ae56b9ad authored by Steve Plimpton's avatar Steve Plimpton
Browse files

patch 31Mar17 for stable release

parent 4466d9fb
<!-- HTML_ONLY -->
<HEAD>
<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="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
</HEAD>
......@@ -21,7 +21,7 @@
<H1></H1>
LAMMPS Documentation :c,h3
28 Mar 2017 version :c,h4
31 Mar 2017 version :c,h4
Version info: :h4
......
......@@ -1686,7 +1686,7 @@ nph) and Berendsen:
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;
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.
As with the thermostats, "fix npt"_fix_nh.html and "fix
......
......@@ -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
distance between the two atoms is within the switching region of the
pairwise potential defined by the corresponding CHARMM pair style,
i.e. between the inner and outer cutoffs specified for the pair style.
The {charmmfsh} style should only be used when using the "pair_style
i.e. within the outer cutoff specified for the pair style. The
{charmmfsh} style should only be used when using the "pair_style
lj/charmmfsw/coul/charmmfsh"_pair_charmm.html to make the Coulombic
pairwise calculations consistent. Use the {charmm} style with
long-range Coulombics or the older "pair_style
......
......@@ -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 7.0 9.0
pair_style lj/charmmfsw/coul/charmmfsh 8.0 10.0
pair_style lj/charmmfsw/coul/charmmfsh 8.0 10.0 7.0 9.0
pair_style lj/charmmfsw/coul/charmmfsh 10.0 12.0
pair_style lj/charmmfsw/coul/charmmfsh 10.0 12.0 9.0
pair_coeff * * 100.0 2.0
pair_coeff 1 1 100.0 2.0 150.0 3.5 :pre
......
......@@ -254,10 +254,9 @@ double FixHalt::tlimit()
bigint final = update->firststep +
static_cast<bigint> (tratio*value/cpu * elapsed);
nextstep = (final/nevery)*nevery + nevery;
if (nextstep == update->ntimestep) nextstep += nevery;
tratio = 1.0;
}
//printf("EVAL %ld %g %d\n",update->ntimestep,cpu,nevery);
return cpu;
}
#define LAMMPS_VERSION "28 Mar 2017"
#define LAMMPS_VERSION "31 Mar 2017"
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment