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correct issue with compiling for -DLAMMPS_BIGBIG in fix qeq/reax/kk

This commit is contained in:
Axel Kohlmeyer 2017-01-31 18:13:44 -05:00
parent 9ef55fedf7
commit fbe30b5683
2 changed files with 7 additions and 6 deletions
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10
src/KOKKOS/fix_qeq_reax_kokkos.cpp
View File

@ -387,7 +387,7 @@ KOKKOS_INLINE_FUNCTION
void FixQEqReaxKokkos<DeviceType>::compute_h_item(int ii, int &m_fill, const bool &final) const
{
const int i = d_ilist[ii];
int j,jj,jtag,jtype,flag;
int j,jj,jtype,flag;
if (mask[i] & groupbit) {
@ -395,7 +395,7 @@ void FixQEqReaxKokkos<DeviceType>::compute_h_item(int ii, int &m_fill, const boo
const X_FLOAT ytmp = x(i,1);
const X_FLOAT ztmp = x(i,2);
const int itype = type(i);
const int itag = tag(i);
const tagint itag = tag(i);
const int jnum = d_numneigh[i];
if (final)
d_firstnbr[i] = m_fill;
@ -403,7 +403,6 @@ void FixQEqReaxKokkos<DeviceType>::compute_h_item(int ii, int &m_fill, const boo
for (jj = 0; jj < jnum; jj++) {
j = d_neighbors(i,jj);
j &= NEIGHMASK;
jtype = type(j);
const X_FLOAT delx = x(j,0) - xtmp;
@ -411,10 +410,11 @@ void FixQEqReaxKokkos<DeviceType>::compute_h_item(int ii, int &m_fill, const boo
const X_FLOAT delz = x(j,2) - ztmp;
if (neighflag != FULL) {
const tagint jtag = tag(j);
flag = 0;
if (j < nlocal) flag = 1;
else if (tag[i] < tag[j]) flag = 1;
else if (tag[i] == tag[j]) {
else if (itag < jtag) flag = 1;
else if (itag == jtag) {
if (delz > SMALL) flag = 1;
else if (fabs(delz) < SMALL) {
if (dely > SMALL) flag = 1;

3
src/KOKKOS/fix_qeq_reax_kokkos.h
View File

@ -159,7 +159,8 @@ class FixQEqReaxKokkos : public FixQEqReax {
//typename ArrayTypes<DeviceType>::t_float_1d_randomread mass, q;
typename ArrayTypes<DeviceType>::t_float_1d_randomread mass;
typename ArrayTypes<DeviceType>::t_float_1d q;
typename ArrayTypes<DeviceType>::t_int_1d type, tag, mask;
typename ArrayTypes<DeviceType>::t_int_1d type, mask;
typename ArrayTypes<DeviceType>::t_tagint_1d tag;
DAT::tdual_float_1d k_q;
typename AT::t_float_1d d_q;