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Detect and error out on invalid kspace mesh settings. make coulomb and dispersion settings consistent

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Axel Kohlmeyer
2019-06-05 01:10:44 -04:00
parent 92f078cfff
commit 8e43a45925
3 changed files with 34 additions and 2 deletions
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12
doc/src/Errors_messages.txt
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@ -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

12
src/kspace.cpp
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@ -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
src/kspace.h
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@ -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