diff --git a/doc/src/compute_bond_local.txt b/doc/src/compute_bond_local.txt index 642b0e9cca..58d96f9ee4 100644 --- a/doc/src/compute_bond_local.txt +++ b/doc/src/compute_bond_local.txt @@ -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. diff --git a/doc/src/fix_gcmc.txt b/doc/src/fix_gcmc.txt index d819d38464..6113b4d809 100644 --- a/doc/src/fix_gcmc.txt +++ b/doc/src/fix_gcmc.txt @@ -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 diff --git a/src/finish.cpp b/src/finish.cpp index 0d767b42cd..67e9ce5578 100644 --- a/src/finish.cpp +++ b/src/finish.cpp @@ -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 - + } } }