Detect and error out on invalid kspace mesh settings. make coulomb and... (8e43a459) · Commits · 郑智淋 / lammps

doc/src/Errors_messages.txt

+12 −0

Original line number	Diff line number	Diff line
		@@ -7097,6 +7097,18 @@ Self-explanatory. :dd

		One or more GPUs must be used when Kokkos is compiled for CUDA. :dd

		{Kspace_modify mesh parameter must be all zero or all positive} :dt

		Valid kspace mesh parameters are >0. The code will try to auto-detect
		suitable values when all three mesh sizes are set to zero (the default). :dd

		{Kspace_modify mesh/disp parameter must be all zero or all positive} :dt

		Valid kspace mesh/disp parameters are >0. The code will try to auto-detect
		suitable values when all three mesh sizes are set to zero [and]
		the required accuracy via {force/disp/real} as well as
		{force/disp/kspace} is set. :dd

		{Kspace style does not support compute group/group} :dt

		Self-explanatory. :dd

+10 −2

Original line number	Diff line number	Diff line
		@@ -443,7 +443,11 @@ void KSpace::modify_params(int narg, char **arg)
		nx_pppm = nx_msm_max = force->inumeric(FLERR,arg[iarg+1]);
		ny_pppm = ny_msm_max = force->inumeric(FLERR,arg[iarg+2]);
		nz_pppm = nz_msm_max = force->inumeric(FLERR,arg[iarg+3]);
		if (nx_pppm == 0 && ny_pppm == 0 && nz_pppm == 0) gridflag = 0;
		if (nx_pppm == 0 && ny_pppm == 0 && nz_pppm == 0)
		gridflag = 0;
		else if (nx_pppm <= 0 \|\| ny_pppm <= 0 \|\| nz_pppm <= 0)
		error->all(FLERR,"Kspace_modify mesh parameters must be all "
		"zero or all positive");
		else gridflag = 1;
		iarg += 4;
		} else if (strcmp(arg[iarg],"mesh/disp") == 0) {
		@@ -451,7 +455,11 @@ void KSpace::modify_params(int narg, char **arg)
		nx_pppm_6 = force->inumeric(FLERR,arg[iarg+1]);
		ny_pppm_6 = force->inumeric(FLERR,arg[iarg+2]);
		nz_pppm_6 = force->inumeric(FLERR,arg[iarg+3]);
		if (nx_pppm_6 == 0 \|\| ny_pppm_6 == 0 \|\| nz_pppm_6 == 0) gridflag_6 = 0;
		if (nx_pppm_6 == 0 && ny_pppm_6 == 0 && nz_pppm_6 == 0)
		gridflag_6 = 0;
		else if (nx_pppm_6 <= 0 \|\| ny_pppm_6 <= 0 \|\| nz_pppm_6 == 0)
		error->all(FLERR,"Kspace_modify mesh/disp parameters must be all "
		"zero or all positive");
		else gridflag_6 = 1;
		iarg += 4;
		} else if (strcmp(arg[iarg],"order") == 0) {

+12 −0

Original line number	Diff line number	Diff line
		@@ -251,6 +251,18 @@ E: Bad kspace_modify slab parameter

		Kspace_modify value for the slab/volume keyword must be >= 2.0.

		E: Kspace_modify mesh parameter must be all zero or all positive

		Valid kspace mesh parameters are >0. The code will try to auto-detect
		suitable values when all three mesh sizes are set to zero (the default).

		E: Kspace_modify mesh/disp parameter must be all zero or all positive

		Valid kspace mesh/disp parameters are >0. The code will try to auto-detect
		suitable values when all three mesh sizes are set to zero [and]
		the required accuracy via {force/disp/real} as well as
		{force/disp/kspace} is set.

		W: Kspace_modify slab param < 2.0 may cause unphysical behavior

		The kspace_modify slab parameter should be larger to insure periodic