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plug memory leak and avoid accessing uninitialized memory in virial computation and properly handle PPPM/Ewald cases that don't compute a virial

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Axel Kohlmeyer
2018-12-06 18:30:12 -05:00
parent 9ee076e4c7
commit e37436d646
2 changed files with 37 additions and 19 deletions
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doc/src/kspace_style.txt
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@ -58,7 +58,7 @@ style = {none} or {ewald} or {ewald/disp} or {ewald/omp} or {pppm} or {pppm/cg}
accuracy = desired relative error in forces
smallq = cutoff for charges to be considered (optional) (charge units)
{scafacos} values = method accuracy
method = fmm or p2nfft or ewald or direct
method = fmm or p2nfft or p3m or ewald or direct
accuracy = desired relative error in forces :pre
:ule
@ -392,6 +392,8 @@ the same bond/angle/dihedral are weighted by the
"special_bonds"_special_bonds.html command. Likewise it does not
support the "TIP4P water style" where a fictitious charge site is
introduced in each water molecule.
Finally, the methods {p3m} and {ewald} do not support computing the
virial, so this contribution is not included.
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