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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10034 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-06-06 14:54:57 +00:00
parent 5a7652a8b4
commit 5b7440bf64
2 changed files with 4 additions and 1 deletions
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4
src/kspace.cpp
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@ -34,7 +34,7 @@ KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
virial[0] = virial[1] = virial[2] = virial[3] = virial[4] = virial[5] = 0.0;
triclinic_support = 1;
ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = 0;
ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = 0;
compute_flag = 1;
group_group_enable = 0;
@ -162,6 +162,8 @@ void KSpace::pair_check()
error->all(FLERR,"KSpace style is incompatible with Pair style");
if (tip4pflag && force->pair->tip4pflag == 0)
error->all(FLERR,"KSpace style is incompatible with Pair style");
if (dipoleflag && force->pair->dipoleflag == 0)
error->all(FLERR,"KSpace style is incompatible with Pair style");
}
/* ----------------------------------------------------------------------

1
src/kspace.h
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@ -43,6 +43,7 @@ class KSpace : protected Pointers {
int msmflag; // 1 if a MSM solver
int dispersionflag; // 1 if a LJ/dispersion solver
int tip4pflag; // 1 if a TIP4P solver
int dipoleflag; // 1 if a dipole solver
double g_ewald,g_ewald_6;
int nx_pppm,ny_pppm,nz_pppm; // global FFT grid for Coulombics