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detect more incompatible setups for fix tune/kspace, and document

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This commit is contained in:
Axel Kohlmeyer
2018-12-01 02:48:22 -05:00
parent 67041a5446
commit c69fc90588
2 changed files with 11 additions and 0 deletions
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3
doc/src/fix_tune_kspace.txt
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@ -86,6 +86,9 @@ package"_Build_package.html doc page for more info.
Do not set "neigh_modify once yes" or else this fix will never be
called. Reneighboring is required.
This fix is not compatible with a hybrid pair style, long-range dispersion,
TIP4P water support, or long-range point dipole support.
[Related commands:]
"kspace_style"_kspace_style.html, "boundary"_boundary.html

8
src/KSPACE/fix_tune_kspace.cpp
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@ -89,6 +89,14 @@ void FixTuneKspace::init()
error->all(FLERR,"Cannot use fix tune/kspace without a kspace style");
if (!force->pair)
error->all(FLERR,"Cannot use fix tune/kspace without a pair style");
if (strncmp(force->pair_style,"hybrid",6) == 0)
error->all(FLERR,"Cannot use fix tune/kspace with a hybrid pair style");
if (force->kspace->dispersionflag)
error->all(FLERR,"Cannot use fix tune/kspace with long-range dispersion");
if (force->kspace->tip4pflag)
error->all(FLERR,"Cannot use fix tune/kspace with TIP4P water");
if (force->kspace->dipoleflag)
error->all(FLERR,"Cannot use fix tune/kspace with dipole long-range solver");
double old_acc = force->kspace->accuracy/force->kspace->two_charge_force;
char old_acc_str[12];