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class fix and header

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This commit is contained in:
Eddy Barraud
2024-06-06 10:32:45 +02:00
parent 2da4f23743
commit 0e9fef01e7
2 changed files with 6 additions and 4 deletions
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8
lib/gpu/lal_dpd_charged.cpp
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@ -47,7 +47,7 @@ int DPDChargedT::init(const int ntypes,
double **host_cutsq, double **host_a0, double **host_cutsq, double **host_a0,
double **host_gamma, double **host_sigma, double **host_gamma, double **host_sigma,
double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_dpd, double **host_cut_dpdsq,
double **host_cut_slatersq, **host_scale, double **host_cut_slatersq, double **host_scale,
double *host_special_lj, double *host_special_lj,
const bool tstat_only, const bool tstat_only,
const int nlocal, const int nall, const int nlocal, const int nall,
@ -164,7 +164,7 @@ void DPDChargedT::clear() {
template <class numtyp, class acctyp> template <class numtyp, class acctyp>
double DPDChargedT::host_memory_usage() const { double DPDChargedT::host_memory_usage() const {
return this->host_memory_usage_atomic()+sizeof(DPD<numtyp,acctyp>); return this->host_memory_usage_atomic()+sizeof(DPDCharged<numtyp,acctyp>);
} }
// --------------------------------------------------------------------------- // ---------------------------------------------------------------------------
@ -209,7 +209,7 @@ int DPDChargedT::loop(const int eflag, const int vflag) {
&vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq, &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq,
&this->_dtinvsqrt, &this->_seed, &this->_timestep, &this->_dtinvsqrt, &this->_seed, &this->_timestep,
&_qqrd2e, &_g_ewald, &_lamda, &_qqrd2e, &_g_ewald, &_lamda,
&this->_tstat_only, &this->_threads_per_atom,); &this->_tstat_only, &this->_threads_per_atom);
} else { } else {
this->k_pair.set_size(GX,BX); this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &this->atom->extra, &coeff, &_lj_types, &sp_lj, &sp_cl, &sp_sqrt, this->k_pair.run(&this->atom->x, &this->atom->extra, &coeff, &_lj_types, &sp_lj, &sp_cl, &sp_sqrt,
@ -219,7 +219,7 @@ int DPDChargedT::loop(const int eflag, const int vflag) {
&_qqrd2e, &_g_ewald, &_lamda, &_qqrd2e, &_g_ewald, &_lamda,
&this->_seed, &this->_timestep, &this->_seed, &this->_timestep,
&_qqrd2e, &_g_ewald, &_lamda, &_qqrd2e, &_g_ewald, &_lamda,
&this->_tstat_only, &this->_threads_per_atom,); &this->_tstat_only, &this->_threads_per_atom);
} }
this->time_pair.stop(); this->time_pair.stop();
return GX; return GX;

2
lib/gpu/lal_dpd_charged.h
View File

@ -59,6 +59,8 @@ class DPDCharged : public BaseDPD<numtyp, acctyp> {
void update_coeff(int ntypes, double **host_a0, double **host_gamma, void update_coeff(int ntypes, double **host_a0, double **host_gamma,
double **host_sigma, double **host_cut_dpd ); double **host_sigma, double **host_cut_dpd );
void get_extra_data(double *host_q);
// --------------------------- TYPE DATA -------------------------- // --------------------------- TYPE DATA --------------------------
/// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut_dpd /// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut_dpd