From ae56b9ad89156fca0791f33f4381bdfa2206a23b Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 30 Mar 2017 10:07:27 -0600 Subject: [PATCH] patch 31Mar17 for stable release --- doc/src/Manual.txt | 4 ++-- doc/src/Section_howto.txt | 2 +- doc/src/dihedral_charmm.txt | 4 ++-- doc/src/pair_charmm.txt | 4 ++-- src/fix_halt.cpp | 3 +-- src/version.h | 2 +- 6 files changed, 9 insertions(+), 10 deletions(-) diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index db6ef2b79f..ba79f78cb2 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -1,7 +1,7 @@ LAMMPS Users Manual - + @@ -21,7 +21,7 @@

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 78478c3fe6..6f59f8b55e 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 f4637e776d..9fe05a1148 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 94954a2226..ba6e60e121 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 2a4af4dc66..bf60607799 100644 --- a/src/fix_halt.cpp +++ b/src/fix_halt.cpp @@ -254,10 +254,9 @@ double FixHalt::tlimit() bigint final = update->firststep + static_cast (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 80a545d9f1..0d5dc11b4a 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "28 Mar 2017" +#define LAMMPS_VERSION "31 Mar 2017"