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

patch 31Mar17 for stable release

parent 4466d9fb

doc/src/Manual.txt

+2 −2
Original line number Diff line number Diff line 
<!-- 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

doc/src/Section_howto.txt

+1 −1
Original line number Diff line number Diff line
@@ -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

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

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

doc/src/pair_charmm.txt

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Original line number Diff line number Diff line
@@ -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

src/fix_halt.cpp

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Original line number Diff line number Diff line
@@ -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;

}

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