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

Feb2021 GPU Package Update - GPU Package Files

Browse Source
This commit is contained in:
Michael Brown
2021-02-15 08:20:50 -08:00
parent 16004e8f45
commit e7e2d2323b
345 changed files with 13424 additions and 7708 deletions
Download Patch File Download Diff File Expand all files Collapse all files

16
lib/gpu/lal_answer.h
View File

@ -110,12 +110,12 @@ class Answer {
// -------------------------COPY FROM GPU -------------------------------
/// Copy answers from device into read buffer asynchronously
void copy_answers(const bool eflag, const bool vflag,
const bool ef_atom, const bool vf_atom);
void copy_answers(const bool eflag, const bool vflag, const bool ef_atom,
const bool vf_atom, const int red_blocks);
/// Copy answers from device into read buffer asynchronously
void copy_answers(const bool eflag, const bool vflag,
const bool ef_atom, const bool vf_atom, int *ilist);
void copy_answers(const bool eflag, const bool vflag, const bool ef_atom,
const bool vf_atom, int *ilist, const int red_blocks);
/// Copy energy and virial data into LAMMPS memory
double energy_virial(double *eatom, double **vatom, double *virial);
@ -128,11 +128,13 @@ class Answer {
void get_answers(double **f, double **tor);
inline double get_answers(double **f, double **tor, double *eatom,
double **vatom, double *virial, double &ecoul) {
double **vatom, double *virial, double &ecoul,
int &error_flag_in) {
double ta=MPI_Wtime();
time_answer.sync_stop();
_time_cpu_idle+=MPI_Wtime()-ta;
double ts=MPI_Wtime();
if (error_flag[0]) error_flag_in=error_flag[0];
double evdw=energy_virial(eatom,vatom,virial,ecoul);
get_answers(f,tor);
_time_cast+=MPI_Wtime()-ts;
@ -151,6 +153,8 @@ class Answer {
UCL_Vector<acctyp,acctyp> force;
/// Energy and virial per-atom storage
UCL_Vector<acctyp,acctyp> engv;
/// Error flag
UCL_Vector<int,int> error_flag;
/// Device timers
UCL_Timer time_answer;
@ -162,7 +166,7 @@ class Answer {
bool alloc(const int inum);
bool _allocated, _eflag, _vflag, _ef_atom, _vf_atom, _rot, _charge, _other;
int _max_local, _inum, _e_fields, _ev_fields, _ans_fields;
int _max_local, _inum, _e_fields, _ev_fields, _ans_fields, _ev_stride;
int *_ilist;
double _time_cast, _time_cpu_idle;