diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index db6ef2b79f155816a2525f134eaf6539ba1f49b5..ba79f78cb29ece5e0c6f4f0017fafa4c18c7906f 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -1,7 +1,7 @@ <!-- 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 diff --git a/doc/src/Section_howto.txt b/doc/src/Section_howto.txt index 78478c3fe6ffb85593b6a1634110db8bb5f5a0b1..6f59f8b55ef563d4551c1a55703f4a5af06db0a2 100644 --- 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 diff --git a/doc/src/dihedral_charmm.txt b/doc/src/dihedral_charmm.txt index f4637e776d6d3ab5ca2365cc0bb8f682e8f880dd..9fe05a1148740230d5c3dc5cbf53fe63d034cc9e 100644 --- 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. -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 diff --git a/doc/src/pair_charmm.txt b/doc/src/pair_charmm.txt index 94954a222670b2a8d004acfe4ebad732cb27f272..ba6e60e1214ed89f0c563f09863deb935fc4b076 100644 --- 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 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 diff --git a/src/fix_halt.cpp b/src/fix_halt.cpp index 2a4af4dc66d42d9ac76a22163f6a1e66543834a8..bf6060779951b5244ac0b3ad0ebbb511e8a03ae8 100644 --- 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; } diff --git a/src/version.h b/src/version.h index 80a545d9f15045d08fc5aaa8c6322309db946d7c..0d5dc11b4af78b16bf3b357e8e27da0756812070 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "28 Mar 2017" +#define LAMMPS_VERSION "31 Mar 2017"