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

update lal_base_dpd for optional charged

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

4
lib/gpu/lal_base_dpd.cpp
View File

@ -57,7 +57,7 @@ int BaseDPDT::init_atomic(const int nlocal, const int nall,
const double cell_size, const double gpu_split,
FILE *_screen, const void *pair_program,
const char *k_name, const int onetype,
const int extra_fields) {
const int extra_fields, bool need_charges) {
screen=_screen;
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();
bool charge = false;
bool charge = need_charges;
bool rot = false;
bool vel = true;
_extra_fields = extra_fields;