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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9453 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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pscrozi
2013-02-12 17:13:48 +00:00
parent 9028c18d97
commit 817ed05528
3 changed files with 10 additions and 1 deletions
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3
src/finish.cpp
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@ -73,7 +73,8 @@ void Finish::end(int flag)
if (update->whichflag == 1 && if (update->whichflag == 1 &&
strcmp(update->integrate_style,"verlet/split") == 0 && strcmp(update->integrate_style,"verlet/split") == 0 &&
universe->iworld == 1) neighflag = 0; universe->iworld == 1) neighflag = 0;
if (force->kspace && force->kspace_match("pppm",0)) fftflag = 1; if (force->kspace && force->kspace_match("pppm",0)
&& force->kspace->fftbench) fftflag = 1;
} }
if (flag == 2) prdflag = histoflag = neighflag = 1; if (flag == 2) prdflag = histoflag = neighflag = 1;
if (flag == 3) tadflag = histoflag = neighflag = 1; if (flag == 3) tadflag = histoflag = neighflag = 1;

7
src/kspace.cpp
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@ -41,6 +41,7 @@ KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
gewaldflag = 0; gewaldflag = 0;
minorder = 2; minorder = 2;
overlap_allowed = 1; overlap_allowed = 1;
fftbench = 1;
order_6 = 5; order_6 = 5;
gridflag_6 = 0; gridflag_6 = 0;
@ -320,6 +321,12 @@ void KSpace::modify_params(int narg, char **arg)
else if (strcmp(arg[iarg+1],"no") == 0) compute_flag = 0; else if (strcmp(arg[iarg+1],"no") == 0) compute_flag = 0;
else error->all(FLERR,"Illegal kspace_modify command"); else error->all(FLERR,"Illegal kspace_modify command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"fftbench") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
if (strcmp(arg[iarg+1],"yes") == 0) fftbench = 1;
else if (strcmp(arg[iarg+1],"no") == 0) fftbench = 0;
else error->all(FLERR,"Illegal kspace_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"diff") == 0) { } else if (strcmp(arg[iarg],"diff") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command"); if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
if (strcmp(arg[iarg+1],"ad") == 0) differentiation_flag = 1; if (strcmp(arg[iarg+1],"ad") == 0) differentiation_flag = 1;

1
src/kspace.h
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@ -54,6 +54,7 @@ class KSpace : protected Pointers {
unsigned int datamask_ext; unsigned int datamask_ext;
int compute_flag; // 0 if skip compute() int compute_flag; // 0 if skip compute()
int fftbench; // 0 if skip FFT timing
KSpace(class LAMMPS *, int, char **); KSpace(class LAMMPS *, int, char **);
virtual ~KSpace(); virtual ~KSpace();