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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6835 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-08-27 20:01:42 +00:00
parent 1a4f998b04
commit 3179014485
11 changed files with 141 additions and 12 deletions
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36
src/verlet.cpp
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@ -63,12 +63,16 @@ void Verlet::init()
ev_setup();
// set flags for what arrays to clear in force_clear()
// need to clear torques,erforce if arrays exists
// need to clear additionals arrays if they exist
torqueflag = 0;
if (atom->torque_flag) torqueflag = 1;
erforceflag = 0;
if (atom->erforce_flag) erforceflag = 1;
e_flag = 0;
if (atom->e_flag) e_flag = 1;
rho_flag = 0;
if (atom->rho_flag) rho_flag = 1;
// orthogonal vs triclinic simulation box
@ -334,6 +338,16 @@ void Verlet::force_clear()
for (i = 0; i < nall; i++) erforce[i] = 0.0;
}
if (e_flag) {
double *de = atom->de;
for (i = 0; i < nall; i++) de[i] = 0.0;
}
if (rho_flag) {
double *drho = atom->drho;
for (i = 0; i < nall; i++) drho[i] = 0.0;
}
// neighbor includegroup flag is set
// clear force only on initial nfirst particles
// if either newton flag is set, also include ghosts
@ -362,6 +376,16 @@ void Verlet::force_clear()
for (i = 0; i < nall; i++) erforce[i] = 0.0;
}
if (e_flag) {
double *de = atom->de;
for (i = 0; i < nall; i++) de[i] = 0.0;
}
if (rho_flag) {
double *drho = atom->drho;
for (i = 0; i < nall; i++) drho[i] = 0.0;
}
if (force->newton) {
nall = atom->nlocal + atom->nghost;
@ -384,6 +408,16 @@ void Verlet::force_clear()
double *erforce = atom->erforce;
for (i = atom->nlocal; i < nall; i++) erforce[i] = 0.0;
}
if (e_flag) {
double *de = atom->de;
for (i = 0; i < nall; i++) de[i] = 0.0;
}
if (rho_flag) {
double *drho = atom->drho;
for (i = 0; i < nall; i++) drho[i] = 0.0;
}
}
}
}