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

silence compiler warnings and avoid infinite recursion in aspherical pair styles

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-02-11 21:06:16 -05:00
parent 81587527fe
commit a17bdf5652
9 changed files with 23 additions and 39 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
lib/gpu/lal_answer.cpp
View File

@ -248,7 +248,7 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
return energy_virial(eatom,vatom,virial); return energy_virial(eatom,vatom,virial);
double evdwl=0.0; double evdwl=0.0;
int ii, vstart=0, iend=_ev_stride; int vstart=0, iend=_ev_stride;
if (_eflag) { if (_eflag) {
iend=_ev_stride*2; iend=_ev_stride*2;
#if (LAL_USE_OMP_SIMD == 1) #if (LAL_USE_OMP_SIMD == 1)

16
lib/gpu/lal_base_atomic.cpp
View File

@ -239,14 +239,14 @@ void BaseAtomicT::compute(const int f_ago, const int inum_full,
// Reneighbor on GPU if necessary and then compute forces, virials, energies // Reneighbor on GPU if necessary and then compute forces, virials, energies
// --------------------------------------------------------------------------- // ---------------------------------------------------------------------------
template <class numtyp, class acctyp> template <class numtyp, class acctyp>
int ** BaseAtomicT::compute(const int ago, const int inum_full, int **BaseAtomicT::compute(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, tagint *tag, double *sublo, double *subhi, tagint *tag,
int **nspecial, tagint **special, int **nspecial, tagint **special,
const bool eflag_in, const bool vflag_in, const bool eflag_in, const bool vflag_in,
const bool eatom, const bool vatom, const bool eatom, const bool vatom,
int &host_start, int **ilist, int **jnum, int &host_start, int **ilist, int **jnum,
const double cpu_time, bool &success) { const double cpu_time, bool &success) {
acc_timers(); acc_timers();
int eflag, vflag; int eflag, vflag;
if (eatom) eflag=2; if (eatom) eflag=2;

12
lib/gpu/lal_base_atomic.h
View File

@ -133,20 +133,12 @@ class BaseAtomic {
int &host_start, const double cpu_time, bool &success); int &host_start, const double cpu_time, bool &success);
/// Pair loop with device neighboring /// Pair loop with device neighboring
int * compute(const int ago, const int inum_full, int **compute(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type, double *sublo, const int nall, double **host_x, int *host_type, double *sublo,
double *subhi, tagint *tag, int **nspecial, double *subhi, tagint *tag, int **nspecial,
tagint **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
const double cpu_time, bool &success); int **ilist, int **numj, const double cpu_time, bool &success);
/// Pair loop with device neighboring
int ** compute(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type, double *sublo,
double *subhi, tagint *tag, int **nspecial,
tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
int **ilist, int **numj, const double cpu_time, bool &success);
// -------------------------- DEVICE DATA ------------------------- // -------------------------- DEVICE DATA -------------------------

2
lib/gpu/lal_base_ellipsoid.cpp
View File

@ -69,7 +69,7 @@ BaseEllipsoidT::~BaseEllipsoid() {
} }
template <class numtyp, class acctyp> template <class numtyp, class acctyp>
int BaseEllipsoidT::bytes_per_atom(const int max_nbors) const { int BaseEllipsoidT::bytes_per_atom_ellipsoid(const int max_nbors) const {
return device->atom.bytes_per_atom()+ans->bytes_per_atom()+ return device->atom.bytes_per_atom()+ans->bytes_per_atom()+
nbor->bytes_per_atom(max_nbors); nbor->bytes_per_atom(max_nbors);
} }

21
lib/gpu/lal_base_ellipsoid.h
View File

@ -108,7 +108,7 @@ class BaseEllipsoid {
void output_times(); void output_times();
/// Returns memory usage on device per atom /// Returns memory usage on device per atom
int bytes_per_atom(const int max_nbors) const; int bytes_per_atom_ellipsoid(const int max_nbors) const;
/// Total host memory used by library for pair style /// Total host memory used by library for pair style
double host_memory_usage_base() const; double host_memory_usage_base() const;
@ -173,18 +173,13 @@ class BaseEllipsoid {
const double cpu_time, bool &success, double **quat); const double cpu_time, bool &success, double **quat);
/// Pair loop with device neighboring /// Pair loop with device neighboring
int** compute(const int ago, const int inum_full, const int nall, int**compute(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, double *sublo, double **host_x, int *host_type, double *sublo,
double *subhi, tagint *tag, int **nspecial, double *subhi, tagint *tag, int **nspecial,
tagint **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **numj, const double cpu_time, bool &success, int **ilist, int **numj, const double cpu_time, bool &success,
double **host_quat); double **host_quat);
/// Build neighbor list on accelerator
void build_nbor_list(const int inum, const int host_inum, const int nall,
double **host_x, int *host_type, double *sublo,
double *subhi, bool &success);
// -------------------------- DEVICE DATA ------------------------- // -------------------------- DEVICE DATA -------------------------

2
lib/gpu/lal_device.cpp
View File

@ -198,7 +198,7 @@ int DeviceT::init_device(MPI_Comm world, MPI_Comm replica, const int ngpu,
// Find deviceID with most CUs (priority given to the accelerator type) // Find deviceID with most CUs (priority given to the accelerator type)
if (_first_device < 0) { if (_first_device < 0) {
int best_device = 0; int best_device = 0;
int best_cus = gpu->cus(0); unsigned best_cus = gpu->cus(0);
bool type_match = (gpu->device_type(0) == type); bool type_match = (gpu->device_type(0) == type);
for (int i = 1; i < gpu->num_devices(); i++) { for (int i = 1; i < gpu->num_devices(); i++) {
if (type_match==true && gpu->device_type(i)!=type) if (type_match==true && gpu->device_type(i)!=type)

3
lib/gpu/lal_eam.h
View File

@ -62,9 +62,6 @@ class EAM : public BaseAtomic<numtyp, acctyp> {
/** \note This is called at the beginning of the init() routine **/ /** \note This is called at the beginning of the init() routine **/
void clear(); void clear();
/// Returns memory usage on device per atom
int bytes_per_atom(const int max_nbors) const;
/// Total host memory used by library for pair style /// Total host memory used by library for pair style
double host_memory_usage() const; double host_memory_usage() const;

2
lib/gpu/lal_gayberne.cpp
View File

@ -43,7 +43,7 @@ GayBerneT::~GayBerne() {
template <class numtyp, class acctyp> template <class numtyp, class acctyp>
int GayBerneT::bytes_per_atom(const int max_nbors) const { int GayBerneT::bytes_per_atom(const int max_nbors) const {
return this->bytes_per_atom(max_nbors); return this->bytes_per_atom_ellipsoid(max_nbors);
} }
template <class numtyp, class acctyp> template <class numtyp, class acctyp>

2
lib/gpu/lal_re_squared.cpp
View File

@ -43,7 +43,7 @@ RESquaredT::~RESquared() {
template <class numtyp, class acctyp> template <class numtyp, class acctyp>
int RESquaredT::bytes_per_atom(const int max_nbors) const { int RESquaredT::bytes_per_atom(const int max_nbors) const {
return this->bytes_per_atom(max_nbors); return this->bytes_per_atom_ellipsoid(max_nbors);
} }
template <class numtyp, class acctyp> template <class numtyp, class acctyp>