Merge pull request #298 from akohlmey/collected-small-fixes (f3b355bc) · Commits · 郑智淋 / lammps

doc/src/compute_bond_local.txt

+3 −3

Original line number	Diff line number	Diff line
		@@ -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.

+1 −1

Original line number	Diff line number	Diff line
		@@ -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

+7 −8

Original line number	Diff line number	Diff line
		@@ -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

		}
		}
		}