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Merge pull request #298 from akohlmey/collected-small-fixes 

Collected small fixes
This commit is contained in:
sjplimp 2016-12-13 16:23:23 -07:00 committed by GitHub
parent ae5764beac cdcebab3bd
commit f3b355bcbe
3 changed files with 11 additions and 12 deletions
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6
doc/src/compute_bond_local.txt
View File

@ -51,12 +51,12 @@ relative to the center of mass (COM) velocity of the 2 atoms in the
bond.
The value {engvib} is the vibrational kinetic energy of the two atoms
in the bond, which is simply 1/2 m1 v1^2 + 1/2 m1 v2^2, where v1 and
in the bond, which is simply 1/2 m1 v1^2 + 1/2 m2 v2^2, where v1 and
v2 are the magnitude of the velocity of the 2 atoms along the bond
direction, after the COM velocity has been subtracted from each.
The value {engrot} is the rotationsl kinetic energy of the two atoms
in the bond, which is simply 1/2 m1 v1^2 + 1/2 m1 v2^2, where v1 and
in the bond, which is simply 1/2 m1 v1^2 + 1/2 m2 v2^2, where v1 and
v2 are the magnitude of the velocity of the 2 atoms perpendicular to
the bond direction, after the COM velocity has been subtracted from
each.
@ -67,7 +67,7 @@ Vcm^2 where Vcm = magnitude of the velocity of the COM.
Note that these 3 kinetic energy terms are simply a partitioning of
the summed kinetic energy of the 2 atoms themselves. I.e. total KE =
1/2 m1 v1^2 + 1/2 m2 v3^2 = engvib + engrot + engtrans, where v1,v2
1/2 m1 v1^2 + 1/2 m2 v2^2 = engvib + engrot + engtrans, where v1,v2
are the magnitude of the velocities of the 2 atoms, without any
adjustment for the COM velocity.

2
doc/src/fix_gcmc.txt
View File

@ -21,7 +21,7 @@ type = atom type for inserted atoms (must be 0 if mol keyword used) :l
seed = random # seed (positive integer) :l
T = temperature of the ideal gas reservoir (temperature units) :l
mu = chemical potential of the ideal gas reservoir (energy units) :l
translate = maximum Monte Carlo translation distance (length units) :l
displace = maximum Monte Carlo translation distance (length units) :l
zero or more keyword/value pairs may be appended to args :l
keyword = {mol}, {region}, {maxangle}, {pressure}, {fugacity_coeff}, {full_energy}, {charge}, {group}, {grouptype}, {intra_energy}, or {tfac_insert}
{mol} value = template-ID

15
src/finish.cpp
View File

@ -158,25 +158,24 @@ void Finish::end(int flag)
// CPU use on MPI tasks and OpenMP threads
#ifdef LMP_USER_OMP
const char fmt2[] =
"%.1f%% CPU use with %d MPI tasks x %d OpenMP threads\n";
if (screen) fprintf(screen,fmt2,cpu_loop,nprocs,nthreads);
if (logfile) fprintf(logfile,fmt2,cpu_loop,nprocs,nthreads);
#else
if (lmp->kokkos) {
const char fmt2[] =
"%.1f%% CPU use with %d MPI tasks x %d OpenMP threads\n";
if (screen) fprintf(screen,fmt2,cpu_loop,nprocs,lmp->kokkos->num_threads);
if (logfile) fprintf(logfile,fmt2,cpu_loop,nprocs,lmp->kokkos->num_threads);
} else {
#if defined(_OPENMP)
const char fmt2[] =
"%.1f%% CPU use with %d MPI tasks x %d OpenMP threads\n";
if (screen) fprintf(screen,fmt2,cpu_loop,nprocs,nthreads);
if (logfile) fprintf(logfile,fmt2,cpu_loop,nprocs,nthreads);
#else
const char fmt2[] =
"%.1f%% CPU use with %d MPI tasks x no OpenMP threads\n";
if (screen) fprintf(screen,fmt2,cpu_loop,nprocs);
if (logfile) fprintf(logfile,fmt2,cpu_loop,nprocs);
}
#endif
}
}
}