Merge pull request #1154 from stanmoore1/small_fixes (7faa48b4) · Commits · 郑智淋 / lammps

src/.gitignore

+6 −2

Original line number	Diff line number	Diff line
		@@ -269,6 +269,8 @@
		/compute_dpd.h
		/compute_dpd_atom.cpp
		/compute_dpd_atom.h
		/compute_entropy_atom.cpp
		/compute_entropy_atom.h
		/compute_erotate_asphere.cpp
		/compute_erotate_asphere.h
		/compute_erotate_rigid.cpp
		@@ -311,8 +313,8 @@
		/compute_spec_atom.h
		/compute_stress_mop.cpp
		/compute_stress_mop.h
		/compute_stress_mop.profile.cpp
		/compute_stress_mop.profile.h
		/compute_stress_mop_profile.cpp
		/compute_stress_mop_profile.h
		/compute_stress_tally.cpp
		/compute_stress_tally.h
		/compute_temp_asphere.cpp
		@@ -746,6 +748,8 @@
		/pair_eam_cd.h
		/pair_eam_fs.cpp
		/pair_eam_fs.h
		/pair_lj_expand_coul_long.cpp
		/pair_lj_expand_coul_long.h
		/pair_edip.cpp
		/pair_edip.h
		/pair_edip_multi.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -74,7 +74,7 @@ PACKSYS = compress mpiio python user-lb

		PACKINT = gpu kokkos meam message poems reax user-atc user-awpmd user-colvars

		PACKEXT = kim mscg voronoi \
		PACKEXT = kim latte mscg voronoi \
		user-h5md user-molfile user-netcdf user-qmmm user-quip \
		user-smd user-vtk

+3 −3

Original line number	Diff line number	Diff line
		@@ -397,13 +397,13 @@ void ComputeStressMop::compute_pairs()
		// at each timestep, must check atoms going through the
		// image of the plane that is closest to the box

		double pos_temp = pos+copysign(1,domain->prd_half[dir]-pos)*domain->prd[dir];
		double pos_temp = pos+copysign(1.0,domain->prd_half[dir]-pos)*domain->prd[dir];
		if (fabs(xi[dir]-pos)<fabs(xi[dir]-pos_temp)) pos_temp = pos;

		if (((xi[dir]-pos_temp)*(xj[dir]-pos_temp)<0)){

		//sgn = copysign(1,vi[dir]-vcm[dir]);
		sgn = copysign(1,vi[dir]);
		//sgn = copysign(1.0,vi[dir]-vcm[dir]);
		sgn = copysign(1.0,vi[dir]);

		//approximate crossing velocity by v(t-dt/2) (based on Velocity-Verlet alg.)
		double vcross[3];

+1 −1

Original line number	Diff line number	Diff line
		@@ -422,7 +422,7 @@ void ComputeStressMopProfile::compute_pairs()

		if (((xi[dir]-pos)(xj[dir]-pos)(xi[dir]-pos1)*(xj[dir]-pos1)<0)){

		sgn = copysign(1,vi[dir]);
		sgn = copysign(1.0,vi[dir]);

		//approximate crossing velocity by v(t-dt/2) (based on Velocity-Verlet alg.)
		double vcross[3];

+1 −1

Original line number	Diff line number	Diff line
		@@ -24,7 +24,7 @@ static inline void LimitDoubleMagnitude(double &x, const double limit) {
		* if \|x\| exceeds limit, set x to limit with the sign of x
		*/
		if (fabs(x) > limit) { // limit delVdotDelR to a fraction of speed of sound
		x = limit * copysign(1, x);
		x = limit * copysign(1.0, x);
		}
		}