diff --git a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp index db8c589afb..a9ee35bbfc 100644 --- a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp +++ b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp @@ -134,7 +134,7 @@ public: // Manifold itself: manifold_gaussian_bump::manifold_gaussian_bump(class LAMMPS* lmp, int narg, char **arg) - : manifold(lmp), lut_z(NULL), lut_zp(NULL) {} + : manifold(lmp), lut_z(NULL), lut_zp(NULL) {} manifold_gaussian_bump::~manifold_gaussian_bump() @@ -361,13 +361,13 @@ void manifold_gaussian_bump::test_lut() n( x, nn ); double taper_z; if( xx <= rc1 ){ - taper_z = gaussian_bump(xx); + taper_z = gaussian_bump(xx); }else if( xx < rc2 ){ - taper_z = lut_get_z( xx ); + taper_z = lut_get_z( xx ); }else{ - taper_z = 0.0; + taper_z = 0.0; } - fprintf( fp, "%g %g %g %g %g\n", xx, gaussian_bump(xx), taper_z, + fprintf( fp, "%g %g %g %g %g %g %g\n", xx, gaussian_bump(xx), taper_z, gg, nn[0], nn[1], nn[2] ); } fclose(fp); diff --git a/src/finish.cpp b/src/finish.cpp index 45e9226388..c22ecaae60 100644 --- a/src/finish.cpp +++ b/src/finish.cpp @@ -130,7 +130,7 @@ void Finish::end(int flag) atom->natoms); if (logfile) fprintf(logfile,fmt1,time_loop,ntasks,update->nsteps, atom->natoms); - + // Gromacs/NAMD-style performance metric for suitable unit settings if ( timeflag && !minflag && !prdflag && !tadflag && @@ -144,7 +144,7 @@ void Finish::end(int flag) double one_fs = force->femtosecond; double t_step = ((double) time_loop) / ((double) update->nsteps); double step_t = 1.0/t_step; - + if (strcmp(update->unit_style,"lj") == 0) { double tau_day = 24.0*3600.0 / t_step * update->dt / one_fs; const char perf[] = "Performance: %.3f tau/day, %.3f timesteps/s\n"; @@ -161,7 +161,7 @@ void Finish::end(int flag) } // CPU use on MPI tasks and OpenMP threads - + if (timeflag) { if (lmp->kokkos) { const char fmt2[] =