patch 31Mar17 for stable release

ae56b9ad · Steve Plimpton · 4466d9fb · ae56b9ad · ae56b9ad · ae56b9ad
Commit ae56b9ad authored 7 years ago by Steve Plimpton
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
 <!-- 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

--- a/doc/src/Section_howto.txt
+++ b/doc/src/Section_howto.txt
@@ -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

--- a/doc/src/dihedral_charmm.txt
+++ b/doc/src/dihedral_charmm.txt
@@ -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.
+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
 pairwise calculations consistent.  Use the {charmm} style with
 long-range Coulombics or the older "pair_style

--- a/doc/src/pair_charmm.txt
+++ b/doc/src/pair_charmm.txt
@@ -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 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 1 1 100.0 2.0 150.0 3.5 :pre

--- a/src/fix_halt.cpp
+++ b/src/fix_halt.cpp
@@ -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;
 }
--- a/src/version.h
+++ b/src/version.h
-#define LAMMPS_VERSION "28 Mar 2017"
+#define LAMMPS_VERSION "31 Mar 2017"