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update lal_base_dpd for optional charged

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This commit is contained in:
Eddy Barraud
2024-06-12 14:30:54 +02:00
parent e0c2009525
commit 7f1fbca66f
3 changed files with 6 additions and 4 deletions
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4
lib/gpu/lal_base_dpd.cpp
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@ -57,7 +57,7 @@ int BaseDPDT::init_atomic(const int nlocal, const int nall,
const double cell_size, const double gpu_split, const double cell_size, const double gpu_split,
FILE *_screen, const void *pair_program, FILE *_screen, const void *pair_program,
const char *k_name, const int onetype, const char *k_name, const int onetype,
const int extra_fields) { const int extra_fields, bool need_charges) {
screen=_screen; screen=_screen;
int gpu_nbor=0; int gpu_nbor=0;
@ -73,7 +73,7 @@ int BaseDPDT::init_atomic(const int nlocal, const int nall,
_threads_per_atom=device->threads_per_atom(); _threads_per_atom=device->threads_per_atom();
bool charge = false; bool charge = need_charges;
bool rot = false; bool rot = false;
bool vel = true; bool vel = true;
_extra_fields = extra_fields; _extra_fields = extra_fields;

3
lib/gpu/lal_base_dpd.h
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@ -53,7 +53,8 @@ class BaseDPD {
const int maxspecial, const double cell_size, const int maxspecial, const double cell_size,
const double gpu_split, FILE *screen, const double gpu_split, FILE *screen,
const void *pair_program, const char *k_name, const void *pair_program, const char *k_name,
const int onetype=0, const int extra_fields=0); const int onetype=0, const int extra_fields=0,
bool need_charges=false);
/// Estimate the overhead for GPU context changes and CPU driver /// Estimate the overhead for GPU context changes and CPU driver
void estimate_gpu_overhead(); void estimate_gpu_overhead();

3
lib/gpu/lal_dpd_charged.cpp
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@ -73,8 +73,9 @@ int DPDChargedT::init(const int ntypes,
int extra_fields = 4; // round up to accomodate quadruples of numtyp values int extra_fields = 4; // round up to accomodate quadruples of numtyp values
// q // q
int success; int success;
bool need_charges = true;
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_charged,"k_dpd_charged",onetype, extra_fields); gpu_split,_screen,dpd_charged,"k_dpd_charged",onetype, extra_fields, need_charges);
if (success!=0) if (success!=0)
return success; return success;