ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

correct class name

Browse Source
This commit is contained in:
Axel Kohlmeyer
2025-01-15 04:49:21 -05:00
parent 865ce67e83
commit f1fb0906be
2 changed files with 11 additions and 11 deletions
Download Patch File Download Diff File Expand all files Collapse all files

14
src/OPENMP/pair_hbond_dreiding_lj_angleoffset_omp.cpp
View File

@ -37,8 +37,8 @@ static constexpr double SMALL = 0.001;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairHbondDreidingLJangleoffsetOMP::PairHbondDreidingLJangleoffsetOMP(LAMMPS *lmp) : PairHbondDreidingLJAngleoffsetOMP::PairHbondDreidingLJAngleoffsetOMP(LAMMPS *lmp) :
PairHbondDreidingLJangleoffset(lmp), ThrOMP(lmp, THR_PAIR) PairHbondDreidingLJAngleoffset(lmp), ThrOMP(lmp, THR_PAIR)
{ {
suffix_flag |= Suffix::OMP; suffix_flag |= Suffix::OMP;
respa_enable = 0; respa_enable = 0;
@ -47,7 +47,7 @@ PairHbondDreidingLJangleoffsetOMP::PairHbondDreidingLJangleoffsetOMP(LAMMPS *lmp
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairHbondDreidingLJangleoffsetOMP::~PairHbondDreidingLJangleoffsetOMP() PairHbondDreidingLJAngleoffsetOMP::~PairHbondDreidingLJAngleoffsetOMP()
{ {
if (hbcount_thr) { if (hbcount_thr) {
delete[] hbcount_thr; delete[] hbcount_thr;
@ -57,7 +57,7 @@ PairHbondDreidingLJangleoffsetOMP::~PairHbondDreidingLJangleoffsetOMP()
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void PairHbondDreidingLJangleoffsetOMP::compute(int eflag, int vflag) void PairHbondDreidingLJAngleoffsetOMP::compute(int eflag, int vflag)
{ {
ev_init(eflag,vflag); ev_init(eflag,vflag);
@ -115,7 +115,7 @@ void PairHbondDreidingLJangleoffsetOMP::compute(int eflag, int vflag)
} }
template <int EVFLAG, int EFLAG, int NEWTON_PAIR> template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
void PairHbondDreidingLJangleoffsetOMP::eval(int iifrom, int iito, ThrData * const thr) void PairHbondDreidingLJAngleoffsetOMP::eval(int iifrom, int iito, ThrData * const thr)
{ {
int i,j,k,m,ii,jj,kk,jnum,knum,itype,jtype,ktype,iatom,imol; int i,j,k,m,ii,jj,kk,jnum,knum,itype,jtype,ktype,iatom,imol;
tagint tagprev; tagint tagprev;
@ -312,11 +312,11 @@ void PairHbondDreidingLJangleoffsetOMP::eval(int iifrom, int iito, ThrData * con
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
double PairHbondDreidingLJangleoffsetOMP::memory_usage() double PairHbondDreidingLJAngleoffsetOMP::memory_usage()
{ {
double bytes = memory_usage_thr(); double bytes = memory_usage_thr();
bytes += (double)comm->nthreads * 2 * sizeof(double); bytes += (double)comm->nthreads * 2 * sizeof(double);
bytes += PairHbondDreidingLJangleoffset::memory_usage(); bytes += PairHbondDreidingLJAngleoffset::memory_usage();
return bytes; return bytes;
} }

8
src/OPENMP/pair_hbond_dreiding_lj_angleoffset_omp.h
View File

@ -17,7 +17,7 @@
#ifdef PAIR_CLASS #ifdef PAIR_CLASS
// clang-format off // clang-format off
PairStyle(hbond/dreiding/lj/angleoffset/omp,PairHbondDreidingLJangleoffsetOMP); PairStyle(hbond/dreiding/lj/angleoffset/omp,PairHbondDreidingLJAngleoffsetOMP);
// clang-format on // clang-format on
#else #else
@ -29,11 +29,11 @@ PairStyle(hbond/dreiding/lj/angleoffset/omp,PairHbondDreidingLJangleoffsetOMP);
namespace LAMMPS_NS { namespace LAMMPS_NS {
class PairHbondDreidingLJangleoffsetOMP : public PairHbondDreidingLJangleoffset, public ThrOMP { class PairHbondDreidingLJAngleoffsetOMP : public PairHbondDreidingLJAngleoffset, public ThrOMP {
public: public:
PairHbondDreidingLJangleoffsetOMP(class LAMMPS *); PairHbondDreidingLJAngleoffsetOMP(class LAMMPS *);
~PairHbondDreidingLJangleoffsetOMP() override; ~PairHbondDreidingLJAngleoffsetOMP() override;
void compute(int, int) override; void compute(int, int) override;
double memory_usage() override; double memory_usage() override;