ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12274 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2014-08-07 14:23:14 +00:00
parent efcdb47948
commit 3f3446e8dd
2 changed files with 7 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

1
src/KSPACE/pair_lj_cut_tip4p_long.cpp
View File

@ -52,6 +52,7 @@ PairLJCutTIP4PLong::PairLJCutTIP4PLong(LAMMPS *lmp) :
PairLJCutCoulLong(lmp) PairLJCutCoulLong(lmp)
{ {
tip4pflag = 1; tip4pflag = 1;
ewaldflag = pppmflag = 1; // for clarity, though inherited from parent class
single_enable = 0; single_enable = 0;
respa_enable = 0; respa_enable = 0;

7
src/KSPACE/pppm.cpp
View File

@ -220,13 +220,18 @@ void PPPM::init()
qdist = 0.0; qdist = 0.0;
if (tip4pflag) { if (tip4pflag) {
if (me == 0) {
if (screen) fprintf(screen," extracting TIP4P info from pair style\n");
if (logfile) fprintf(logfile," extracting TIP4P info from pair style\n");
}
double *p_qdist = (double *) force->pair->extract("qdist",itmp); double *p_qdist = (double *) force->pair->extract("qdist",itmp);
int *p_typeO = (int *) force->pair->extract("typeO",itmp); int *p_typeO = (int *) force->pair->extract("typeO",itmp);
int *p_typeH = (int *) force->pair->extract("typeH",itmp); int *p_typeH = (int *) force->pair->extract("typeH",itmp);
int *p_typeA = (int *) force->pair->extract("typeA",itmp); int *p_typeA = (int *) force->pair->extract("typeA",itmp);
int *p_typeB = (int *) force->pair->extract("typeB",itmp); int *p_typeB = (int *) force->pair->extract("typeB",itmp);
if (!p_qdist || !p_typeO || !p_typeH || !p_typeA || !p_typeB) if (!p_qdist || !p_typeO || !p_typeH || !p_typeA || !p_typeB)
error->all(FLERR,"KSpace style is incompatible with Pair style"); error->all(FLERR,"Pair style is incompatible with KSpace style");
qdist = *p_qdist; qdist = *p_qdist;
typeO = *p_typeO; typeO = *p_typeO;
typeH = *p_typeH; typeH = *p_typeH;