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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@951 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-10-04 17:57:04 +00:00
parent ab2a54ab6a
commit aef3f32236
145 changed files with 401 additions and 442 deletions
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44
src/KSPACE/pppm.cpp
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@ -129,29 +129,37 @@ void PPPM::init()
deallocate();
// insure use of long (or table) pair_style with long-range Coulombics
// set cutoff to Pair's short-range Coulombic cutoff
// extract short-range Coulombic cutoff from pair style
qqrd2e = force->qqrd2e;
Pair *pair = force->pair_match("long");
if (pair == NULL) pair = force->pair_match("table");
if (pair == NULL) error->all("KSpace style is incompatible with Pair style");
pair->extract_long(&cutoff);
if (force->pair == NULL)
error->all("KSpace style is incompatible with Pair style");
double *p_cutoff = (double *) force->pair->extract("cut_coul");
if (p_cutoff == NULL)
error->all("KSpace style is incompatible with Pair style");
cutoff = *p_cutoff;
// insure use of TIP4P pair_style with TIP4P long-range Coulombics
// set TIP4P params from Pair's params
// if kspace is TIP4P, extract TIP4P params from pair style
qdist = 0.0;
pair = force->pair_match("tip4p");
if (strcmp(force->kspace_style,"pppm/tip4p") != 0 && pair != NULL)
error->all("KSpace style is incompatible with Pair style");
if (strcmp(force->kspace_style,"pppm/tip4p") == 0 && pair == NULL)
error->all("KSpace style is incompatible with Pair style");
if (pair) {
int typeA,typeB;
pair->extract_tip4p(&qdist,&typeO,&typeH,&typeA,&typeB);
if (strcmp(force->kspace_style,"pppm/tip4p") == 0) {
if (force->pair == NULL)
error->all("KSpace style is incompatible with Pair style");
double *p_qdist = (double *) force->pair->extract("qdist");
int *p_typeO = (int *) force->pair->extract("typeO");
int *p_typeH = (int *) force->pair->extract("typeH");
int *p_typeA = (int *) force->pair->extract("typeA");
int *p_typeB = (int *) force->pair->extract("typeB");
if (!p_qdist || !p_typeO || !p_typeH || !p_typeA || !p_typeB)
error->all("KSpace style is incompatible with Pair style");
qdist = *p_qdist;
typeO = *p_typeO;
typeH = *p_typeH;
int typeA = *p_typeA;
int typeB = *p_typeB;
if (force->angle == NULL || force->bond == NULL)
error->all("Bond and angle potentials must be defined for TIP4P");
double theta = force->angle->equilibrium_angle(typeA);
@ -1881,9 +1889,9 @@ void PPPM::timing(int n, double &time3d, double &time1d)
memory usage of local arrays
------------------------------------------------------------------------- */
int PPPM::memory_usage()
double PPPM::memory_usage()
{
int bytes = nmax*3 * sizeof(double);
double bytes = nmax*3 * sizeof(double);
int nbrick = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
(nzhi_out-nzlo_out+1);
bytes += 4 * nbrick * sizeof(double);