jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Modified pair_styles reax and reax/c 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5155 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2010-10-26 21:18:18 +00:00
parent a2dba93f2c
commit 91746a0ad7
2 changed files with 8 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
src/REAX/pair_reax.cpp
View File

@ -124,7 +124,7 @@ void PairREAX::compute(int eflag, int vflag)
evdwl = ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
else evflag = vflag_fdotr = eflag_global = vflag_global = 0;
if (vflag_global) FORTRAN(cbkvirial, CBKVIRIAL).Lvirial = 1;
else FORTRAN(cbkvirial, CBKVIRIAL).Lvirial = 0;
@ -187,7 +187,7 @@ void PairREAX::compute(int eflag, int vflag)
// extract global and per-atom energy from ReaxFF Fortran
// compute_charge already contributed to eatom
if (eflag && eflag_global) {
if (eflag_global) {
evdwl += FORTRAN(cbkenergies, CBKENERGIES).eb;
evdwl += FORTRAN(cbkenergies, CBKENERGIES).ea;
evdwl += FORTRAN(cbkenergies, CBKENERGIES).elp;
@ -227,7 +227,7 @@ void PairREAX::compute(int eflag, int vflag)
}
if (eflag && eflag_atom) {
if (eflag_atom) {
int ntotal = atom->nlocal + atom->nghost;
for (i = 0; i < ntotal; i++)
eatom[i] += FORTRAN(cbkd,CBKD).estrain[i];
@ -235,7 +235,7 @@ void PairREAX::compute(int eflag, int vflag)
// extract global and per-atom virial from ReaxFF Fortran
if (vflag && vflag_global) {
if (vflag_global) {
virial[0] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[0];
virial[1] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[1];
virial[2] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[2];
@ -244,7 +244,7 @@ void PairREAX::compute(int eflag, int vflag)
virial[5] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[5];
}
if (vflag && vflag_atom) {
if (vflag_atom) {
int ntotal = atom->nlocal + atom->nghost;
j = 0;
for (i = 0; i < ntotal; i++) {

3
src/USER-REAXC/pair_reax_c.cpp
View File

@ -128,6 +128,9 @@ PairReaxC::~PairReaxC()
delete [] eta;
delete [] gamma;
}
delete [] pvector;
//fprintf( stderr, "6\n" );
}