ICODE-ADC/lammps
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wrong names, old var del

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This commit is contained in:
Eddy Barraud
2024-06-06 10:50:30 +02:00
parent 7d2764da27
commit 06f1b1bffa
2 changed files with 3 additions and 10 deletions
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10
lib/gpu/lal_dpd_charged.cpp
View File

@ -73,7 +73,7 @@ int DPDChargedT::init(const int ntypes,
int success; int success;
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,
gpu_split,_screen,dpd,"k_dpd_charged",onetype); gpu_split,_screen,dpd_charged,"k_dpd_charged",onetype);
if (success!=0) if (success!=0)
return success; return success;
@ -88,13 +88,6 @@ int DPDChargedT::init(const int ntypes,
// Allocate a host write buffer for data initialization // Allocate a host write buffer for data initialization
UCL_H_Vec<numtyp> host_write_coul(lj_types*lj_types*32,*(this->ucl_device), UCL_H_Vec<numtyp> host_write_coul(lj_types*lj_types*32,*(this->ucl_device),
UCL_WRITE_ONLY); UCL_WRITE_ONLY);
for (int i=0; i<lj_types*lj_types; i++)
host_write_coul[i]=0.0;
scale.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack1(ntypes,lj_types,scale,host_write_coul,host_scale);
sp_cl.alloc(4,*(this->ucl_device),UCL_READ_ONLY); sp_cl.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
for (int i=0; i<4; i++) { for (int i=0; i<4; i++) {
host_write_coul[i]=host_special_coul[i]; host_write_coul[i]=host_special_coul[i];
@ -102,7 +95,6 @@ int DPDChargedT::init(const int ntypes,
ucl_copy(sp_cl,host_write_coul,4,false); ucl_copy(sp_cl,host_write_coul,4,false);
_lj_types=lj_types; _lj_types=lj_types;
_cut_coulsq=host_cut_coulsq;
_qqrd2e=qqrd2e; _qqrd2e=qqrd2e;
_g_ewald=g_ewald; _g_ewald=g_ewald;
_lamda=lamda; _lamda=lamda;

3
lib/gpu/lal_dpd_charged.h
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@ -75,6 +75,7 @@ class DPDCharged : public BaseDPD<numtyp, acctyp> {
/// Special Coul values [0-3] /// Special Coul values [0-3]
UCL_D_Vec<numtyp> sp_cl; UCL_D_Vec<numtyp> sp_cl;
/// If atom type constants fit in shared memory, use fast kernels /// If atom type constants fit in shared memory, use fast kernels
bool shared_types; bool shared_types;
@ -85,7 +86,7 @@ class DPDCharged : public BaseDPD<numtyp, acctyp> {
int _tstat_only; int _tstat_only;
/// Coulombic terms /// Coulombic terms
numtyp _cut_coulsq, _qqrd2e, _g_ewald, _lamda; numtyp _qqrd2e, _g_ewald, _lamda;
/// pointer to host data for atom charge /// pointer to host data for atom charge
double *q; double *q;