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

Merge branch 'master' into parse-logical-keyword

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-09-20 20:41:48 -04:00
parent 6e8091470c 8d8c710982
commit 6adac6b637
414 changed files with 2159 additions and 2576 deletions
Download Patch File Download Diff File Expand all files Collapse all files

28
src/GPU/fix_gpu.cpp
View File

@ -17,16 +17,13 @@
#include "atom.h"
#include "citeme.h"
#include "comm.h"
#include "domain.h"
#include "error.h"
#include "force.h"
#include "gpu_extra.h"
#include "input.h"
#include "modify.h"
#include "neighbor.h"
#include "pair.h"
#include "pair_hybrid.h"
#include "pair_hybrid_overlay.h"
#include "respa.h"
#include "timer.h"
#include "universe.h"
@ -50,12 +47,10 @@ extern int lmp_init_device(MPI_Comm world, MPI_Comm replica, const int ngpu,
const int ocl_platform, char *device_type_flags,
const int block_pair);
extern void lmp_clear_device();
extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
double **vatom, double *virial, double &ecoul,
int &err_flag);
extern double lmp_gpu_update_bin_size(const double subx, const double suby,
const double subz, const int nlocal,
const double cut);
extern double lmp_gpu_forces(double **f, double **tor, double *eatom, double **vatom,
double *virial, double &ecoul, int &err_flag);
extern double lmp_gpu_update_bin_size(const double subx, const double suby, const double subz,
const int nlocal, const double cut);
static const char cite_gpu_package[] =
"GPU package (short-range, long-range and three-body potentials):\n\n"
@ -322,15 +317,12 @@ void FixGPU::post_force(int /* vflag */)
timer->stamp();
double lvirial[6];
for (int i = 0; i < 6; i++) lvirial[i] = 0.0;
int err_flag;
double my_eng = lmp_gpu_forces(atom->f, atom->torque, force->pair->eatom,
force->pair->vatom, lvirial,
force->pair->eng_coul, err_flag);
if (err_flag) {
if (err_flag==1)
error->one(FLERR,
"Too many neighbors on GPU. Use neigh_modify one to increase limit.");
}
int err_flag = 0;
double my_eng = lmp_gpu_forces(atom->f, atom->torque, force->pair->eatom, force->pair->vatom,
lvirial, force->pair->eng_coul, err_flag);
if (err_flag==1)
error->one(FLERR,"Neighbor list problem on the GPU. Try increasing the value of 'neigh_modify one' "
"or the GPU neighbor list 'binsize'.");
force->pair->eng_vdwl += my_eng;
force->pair->virial[0] += lvirial[0];