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Fix compiler warnings

This commit is contained in:
Stan Moore 2018-03-14 13:27:03 -06:00
parent d9c6278844
commit 15a9600569
17 changed files with 87 additions and 69 deletions
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7
src/KOKKOS/fix_qeq_reax_kokkos.cpp
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@ -214,8 +214,6 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
copymode = 1;
int teamsize = TEAMSIZE;
// allocate
allocate_array();
@ -281,7 +279,6 @@ void FixQEqReaxKokkos<DeviceType>::num_neigh_item(int ii, int &maxneigh) const
template<class DeviceType>
void FixQEqReaxKokkos<DeviceType>::allocate_matrix()
{
int i,ii,m;
const int inum = list->inum;
nmax = atom->nmax;
@ -369,7 +366,7 @@ KOKKOS_INLINE_FUNCTION
void FixQEqReaxKokkos<DeviceType>::compute_h_item(int ii, int &m_fill, const bool &final) const
{
const int i = d_ilist[ii];
int j,jj,jtype,flag;
int j,jj,jtype;
if (mask[i] & groupbit) {
@ -471,7 +468,6 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve1()
// b = b_s, x = s;
{
const int inum = list->inum;
const int ignum = inum + list->gnum;
F_FLOAT tmp, sig_old, b_norm;
const int teamsize = TEAMSIZE;
@ -602,7 +598,6 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve2()
// b = b_t, x = t;
{
const int inum = list->inum;
const int ignum = inum + list->gnum;
F_FLOAT tmp, sig_old, b_norm;
const int teamsize = TEAMSIZE;

2
src/KOKKOS/pair_reaxc_kokkos.cpp
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@ -3894,7 +3894,7 @@ void *PairReaxCKokkos<DeviceType>::extract(const char *str, int &dim)
------------------------------------------------------------------------- */
template<class DeviceType>
void PairReaxCKokkos<DeviceType>::ev_setup(int eflag, int vflag)
void PairReaxCKokkos<DeviceType>::ev_setup(int eflag, int vflag, int)
{
int i;

2
src/KOKKOS/pair_reaxc_kokkos.h
View File

@ -135,7 +135,7 @@ class PairReaxCKokkos : public PairReaxC {
PairReaxCKokkos(class LAMMPS *);
virtual ~PairReaxCKokkos();
void ev_setup(int, int);
void ev_setup(int, int, int alloc = 1);
void compute(int, int);
void *extract(const char *, int &);
void init_style();

1
src/KOKKOS/pair_sw_kokkos.cpp
View File

@ -472,7 +472,6 @@ void PairSWKokkos<DeviceType>::operator()(TagPairSWComputeFullB<NEIGHFLAG,EVFLAG
F_FLOAT delr1[3],delr2[3],fj[3],fk[3];
F_FLOAT evdwl = 0.0;
F_FLOAT fpair = 0.0;
const int i = d_ilist[ii];

6
src/KOKKOS/pair_sw_kokkos.h
View File

@ -112,9 +112,15 @@ class PairSWKokkos : public PairSW {
t_param_1d d_params;
virtual void setup_params();
KOKKOS_INLINE_FUNCTION
void twobody(const Param&, const F_FLOAT&, F_FLOAT&, const int&, F_FLOAT&) const;
KOKKOS_INLINE_FUNCTION
void threebody(const Param&, const Param&, const Param&, const F_FLOAT&, const F_FLOAT&, F_FLOAT *, F_FLOAT *,
F_FLOAT *, F_FLOAT *, const int&, F_FLOAT&) const;
KOKKOS_INLINE_FUNCTION
void threebodyj(const Param&, const Param&, const Param&, const F_FLOAT&, const F_FLOAT&, F_FLOAT *, F_FLOAT *,
F_FLOAT *) const;

2
src/KOKKOS/pair_tersoff_kokkos.h
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@ -153,8 +153,10 @@ class PairTersoffKokkos : public PairTersoff {
int sbmask(const int& j) const;
struct params_ters{
KOKKOS_INLINE_FUNCTION
params_ters(){powerm=0;gamma=0;lam3=0;c=0;d=0;h=0;powern=0;beta=0;lam2=0;bigb=0;
bigr=0;bigd=0;lam1=0;biga=0;cutsq=0;c1=0;c2=0;c3=0;c4=0;};
KOKKOS_INLINE_FUNCTION
params_ters(int i){powerm=0;gamma=0;lam3=0;c=0;d=0;h=0;powern=0;beta=0;lam2=0;bigb=0;
bigr=0;bigd=0;lam1=0;biga=0;cutsq=0;c1=0;c2=0;c3=0;c4=0;};
F_FLOAT powerm, gamma, lam3, c, d, h, powern, beta, lam2, bigb, bigr,

34
src/KOKKOS/pair_tersoff_mod_kokkos.h
View File

@ -102,8 +102,8 @@ class PairTersoffMODKokkos : public PairTersoffMOD {
KOKKOS_INLINE_FUNCTION
double bondorder(const int &i, const int &j, const int &k,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2) const;
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2) const;
KOKKOS_INLINE_FUNCTION
double ters_gijk(const int &i, const int &j, const int &k, const F_FLOAT &cos) const;
@ -113,21 +113,21 @@ class PairTersoffMODKokkos : public PairTersoffMOD {
KOKKOS_INLINE_FUNCTION
void ters_dthb(const int &i, const int &j, const int &k, const F_FLOAT &prefactor,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fi, F_FLOAT *fj, F_FLOAT *fk) const;
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fi, F_FLOAT *fj, F_FLOAT *fk) const;
KOKKOS_INLINE_FUNCTION
void ters_dthbj(const int &i, const int &j, const int &k, const F_FLOAT &prefactor,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fj, F_FLOAT *fk) const;
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fj, F_FLOAT *fk) const;
KOKKOS_INLINE_FUNCTION
void ters_dthbk(const int &i, const int &j, const int &k, const F_FLOAT &prefactor,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fk) const;
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fk) const;
KOKKOS_INLINE_FUNCTION
double vec3_dot(const F_FLOAT x[3], const double y[3]) const {
@ -153,12 +153,14 @@ class PairTersoffMODKokkos : public PairTersoffMOD {
int sbmask(const int& j) const;
struct params_ters{
KOKKOS_INLINE_FUNCTION
params_ters(){powerm=0;lam3=0;h=0;powern=0;beta=0;lam2=0;bigb=0;bigr=0;bigd=0;
lam1=0;biga=0;powern_del=0;cutsq=0;c1=0;c2=0;c3=0;c4=0;c5=0;ca1=0;ca4=0;};
lam1=0;biga=0;powern_del=0;cutsq=0;c1=0;c2=0;c3=0;c4=0;c5=0;ca1=0;ca4=0;};
KOKKOS_INLINE_FUNCTION
params_ters(int i){powerm=0;lam3=0;h=0;powern=0;beta=0;lam2=0;bigb=0;bigr=0;bigd=0;
lam1=0;biga=0;powern_del=0;cutsq=0;c1=0;c2=0;c3=0;c4=0;c5=0;ca1=0;ca4=0;};
lam1=0;biga=0;powern_del=0;cutsq=0;c1=0;c2=0;c3=0;c4=0;c5=0;ca1=0;ca4=0;};
F_FLOAT powerm, lam3, h, powern, beta, lam2, bigb, bigr, bigd,
lam1, biga, powern_del, cutsq, c1, c2, c3, c4, c5, ca1, ca4;
lam1, biga, powern_del, cutsq, c1, c2, c3, c4, c5, ca1, ca4;
};
template<int NEIGHFLAG>
@ -170,11 +172,11 @@ class PairTersoffMODKokkos : public PairTersoffMOD {
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void v_tally3(EV_FLOAT &ev, const int &i, const int &j, const int &k,
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drij, F_FLOAT *drik) const;
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drij, F_FLOAT *drik) const;
KOKKOS_INLINE_FUNCTION
void v_tally3_atom(EV_FLOAT &ev, const int &i, const int &j, const int &k,
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drjk) const;
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drjk) const;
void allocate();
void setup_params();

34
src/KOKKOS/pair_tersoff_zbl_kokkos.h
View File

@ -101,8 +101,8 @@ class PairTersoffZBLKokkos : public PairTersoffZBL {
KOKKOS_INLINE_FUNCTION
double bondorder(const int &i, const int &j, const int &k,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2) const;
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2) const;
KOKKOS_INLINE_FUNCTION
double ters_gijk(const int &i, const int &j, const int &k, const F_FLOAT &cos) const;
@ -112,21 +112,21 @@ class PairTersoffZBLKokkos : public PairTersoffZBL {
KOKKOS_INLINE_FUNCTION
void ters_dthb(const int &i, const int &j, const int &k, const F_FLOAT &prefactor,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fi, F_FLOAT *fj, F_FLOAT *fk) const;
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fi, F_FLOAT *fj, F_FLOAT *fk) const;
KOKKOS_INLINE_FUNCTION
void ters_dthbj(const int &i, const int &j, const int &k, const F_FLOAT &prefactor,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fj, F_FLOAT *fk) const;
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fj, F_FLOAT *fk) const;
KOKKOS_INLINE_FUNCTION
void ters_dthbk(const int &i, const int &j, const int &k, const F_FLOAT &prefactor,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fk) const;
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fk) const;
KOKKOS_INLINE_FUNCTION
double vec3_dot(const F_FLOAT x[3], const double y[3]) const {
@ -152,12 +152,14 @@ class PairTersoffZBLKokkos : public PairTersoffZBL {
int sbmask(const int& j) const;
struct params_ters{
KOKKOS_INLINE_FUNCTION
params_ters(){powerm=0;gamma=0;lam3=0;c=0;d=0;h=0;powern=0;beta=0;lam2=0;bigb=0;
bigr=0;bigd=0;lam1=0;biga=0;cutsq=0;c1=0;c2=0;c3=0;c4=0;Z_i=0;Z_j=0;ZBLcut=0;ZBLexpscale=0;};
bigr=0;bigd=0;lam1=0;biga=0;cutsq=0;c1=0;c2=0;c3=0;c4=0;Z_i=0;Z_j=0;ZBLcut=0;ZBLexpscale=0;};
KOKKOS_INLINE_FUNCTION
params_ters(int i){powerm=0;gamma=0;lam3=0;c=0;d=0;h=0;powern=0;beta=0;lam2=0;bigb=0;
bigr=0;bigd=0;lam1=0;biga=0;cutsq=0;c1=0;c2=0;c3=0;c4=0;Z_i=0;Z_j=0;ZBLcut=0;ZBLexpscale=0;};
bigr=0;bigd=0;lam1=0;biga=0;cutsq=0;c1=0;c2=0;c3=0;c4=0;Z_i=0;Z_j=0;ZBLcut=0;ZBLexpscale=0;};
F_FLOAT powerm, gamma, lam3, c, d, h, powern, beta, lam2, bigb, bigr,
bigd, lam1, biga, cutsq, c1, c2, c3, c4, Z_i, Z_j, ZBLcut, ZBLexpscale;
bigd, lam1, biga, cutsq, c1, c2, c3, c4, Z_i, Z_j, ZBLcut, ZBLexpscale;
};
template<int NEIGHFLAG>
@ -169,11 +171,11 @@ class PairTersoffZBLKokkos : public PairTersoffZBL {
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void v_tally3(EV_FLOAT &ev, const int &i, const int &j, const int &k,
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drij, F_FLOAT *drik) const;
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drij, F_FLOAT *drik) const;
KOKKOS_INLINE_FUNCTION
void v_tally3_atom(EV_FLOAT &ev, const int &i, const int &j, const int &k,
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drjk) const;
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drjk) const;
void allocate();
void setup_params();

10
src/KOKKOS/pair_vashishta_kokkos.cpp
View File

@ -477,7 +477,6 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullB<NE
F_FLOAT delr1[3],delr2[3],fj[3],fk[3];
F_FLOAT evdwl = 0.0;
F_FLOAT fpair = 0.0;
const int i = d_ilist[ii];
@ -735,9 +734,9 @@ void PairVashishtaKokkos<DeviceType>::threebodyj(const Param& paramij, const Par
const F_FLOAT& rsq1, const F_FLOAT& rsq2, F_FLOAT *delr1, F_FLOAT *delr2, F_FLOAT *fj) const
{
F_FLOAT r1,rinvsq1,rainv1,gsrainv1,gsrainvsq1,expgsrainv1;
F_FLOAT r2,rinvsq2,rainv2,gsrainv2,gsrainvsq2,expgsrainv2;
F_FLOAT rinv12,cs,delcs,delcssq,facexp,facrad,frad1,frad2,pcsinv,pcsinvsq,pcs;
F_FLOAT facang,facang12,csfacang,csfac1,csfac2;
F_FLOAT r2,rainv2,gsrainv2,expgsrainv2;
F_FLOAT rinv12,cs,delcs,delcssq,facexp,facrad,frad1,pcsinv,pcsinvsq,pcs;
F_FLOAT facang,facang12,csfacang,csfac1;
r1 = sqrt(rsq1);
rinvsq1 = 1.0/rsq1;
@ -747,10 +746,8 @@ void PairVashishtaKokkos<DeviceType>::threebodyj(const Param& paramij, const Par
expgsrainv1 = exp(gsrainv1);
r2 = sqrt(rsq2);
rinvsq2 = 1.0/rsq2;
rainv2 = 1.0/(r2 - paramik.r0);
gsrainv2 = paramik.gamma * rainv2;
gsrainvsq2 = gsrainv2*rainv2/r2;
expgsrainv2 = exp(gsrainv2);
rinv12 = 1.0/(r1*r2);
@ -765,7 +762,6 @@ void PairVashishtaKokkos<DeviceType>::threebodyj(const Param& paramij, const Par
facrad = paramijk.bigb * facexp * pcs;
frad1 = facrad*gsrainvsq1;
frad2 = facrad*gsrainvsq2;
facang = paramijk.big2b * facexp * delcs/pcsinvsq;
facang12 = rinv12*facang;
csfacang = cs*facang;

6
src/KOKKOS/pair_vashishta_kokkos.h
View File

@ -112,9 +112,15 @@ class PairVashishtaKokkos : public PairVashishta {
t_param_1d d_params;
virtual void setup_params();
KOKKOS_INLINE_FUNCTION
void twobody(const Param&, const F_FLOAT&, F_FLOAT&, const int&, F_FLOAT&) const;
KOKKOS_INLINE_FUNCTION
void threebody(const Param&, const Param&, const Param&, const F_FLOAT&, const F_FLOAT&, F_FLOAT *, F_FLOAT *,
F_FLOAT *, F_FLOAT *, const int&, F_FLOAT&) const;
KOKKOS_INLINE_FUNCTION
void threebodyj(const Param&, const Param&, const Param&, const F_FLOAT&, const F_FLOAT&, F_FLOAT *, F_FLOAT *,
F_FLOAT *) const;

22
src/USER-DPD/random_external_state.h
View File

@ -66,12 +66,6 @@
#include <math.h>
#include "accelerator_kokkos.h"
#ifdef LMP_KOKKOS
#define RND_INLINE KOKKOS_INLINE_FUNCTION
#else
#define RND_INLINE inline
#endif
/// \file random_external_state.h
/// \brief Pseudorandom number generators
@ -88,7 +82,7 @@ namespace random_external_state {
enum {MAX_URAND = 0xffffffffU};
enum {MAX_URAND64 = 0xffffffffffffffffULL-1};
RND_INLINE
LAMMPS_INLINE
uint32_t es_urand(es_RNG_t &state_) {
state_ ^= state_ >> 12;
state_ ^= state_ << 25;
@ -99,7 +93,7 @@ namespace random_external_state {
return static_cast<uint32_t>(tmp&MAX_URAND);
}
RND_INLINE
LAMMPS_INLINE
uint64_t es_urand64(es_RNG_t &state_) {
state_ ^= state_ >> 12;
state_ ^= state_ << 25;
@ -107,18 +101,18 @@ namespace random_external_state {
return (state_ * 2685821657736338717ULL) - 1;
}
RND_INLINE
LAMMPS_INLINE
int es_rand(es_RNG_t &state_) {
return static_cast<int>(es_urand(state_)/2);
}
RND_INLINE
LAMMPS_INLINE
double es_drand(es_RNG_t &state_) {
return 1.0 * es_urand64(state_)/MAX_URAND64;
}
//Marsaglia polar method for drawing a standard normal distributed random number
RND_INLINE
LAMMPS_INLINE
double es_normal(es_RNG_t &state_) {
double S, U;
do {
@ -129,7 +123,7 @@ namespace random_external_state {
return U*sqrt(-2.0*log(S)/S);
}
RND_INLINE
LAMMPS_INLINE
double es_normalPair(es_RNG_t &state_, double &second) {
double S, U, V;
do {
@ -145,7 +139,7 @@ namespace random_external_state {
// Use es_init() to init a serial RNG, that is then
// used to generate the initial state of your k parallel
// RNGs with k calls to genNextParallelState()
RND_INLINE
LAMMPS_INLINE
void es_init(es_RNG_t &serial_state, uint64_t seed) {
if(seed==0) seed = uint64_t(1318319);
serial_state = seed;
@ -154,7 +148,7 @@ namespace random_external_state {
// Call genNextParallelState() once for each RNG to generate
// the initial state for that RNG.
RND_INLINE
LAMMPS_INLINE
void es_genNextParallelState(es_RNG_t &serial_state, es_RNG_t &new_state) {
int n1 = es_rand(serial_state);
int n2 = es_rand(serial_state);

4
src/USER-REAXC/reaxc_allocate.cpp
View File

@ -327,14 +327,14 @@ static void Reallocate_Neighbor_List( reax_list *far_nbrs, int n,
static int Reallocate_HBonds_List( reax_system *system, reax_list *hbonds,
MPI_Comm comm )
{
int i, id, total_hbonds;
int i, total_hbonds;
int mincap = system->mincap;
double saferzone = system->saferzone;
total_hbonds = 0;
for( i = 0; i < system->n; ++i )
if( (id = system->my_atoms[i].Hindex) >= 0 ) {
if( (system->my_atoms[i].Hindex) >= 0 ) {
total_hbonds += system->my_atoms[i].num_hbonds;
}
total_hbonds = (int)(MAX( total_hbonds*saferzone, mincap*MIN_HBONDS ));

4
src/USER-REAXC/reaxc_forces.cpp
View File

@ -178,7 +178,7 @@ void Init_Forces_noQEq( reax_system *system, control_params *control,
int i, j, pj;
int start_i, end_i;
int type_i, type_j;
int btop_i, btop_j, num_bonds, num_hbonds;
int btop_i, num_bonds, num_hbonds;
int ihb, jhb, ihb_top, jhb_top;
int local, flag, renbr;
double cutoff;
@ -200,7 +200,7 @@ void Init_Forces_noQEq( reax_system *system, control_params *control,
num_bonds = 0;
num_hbonds = 0;
btop_i = btop_j = 0;
btop_i = 0;
renbr = (data->step-data->prev_steps) % control->reneighbor == 0;
for( i = 0; i < system->N; ++i ) {

12
src/USER-REAXC/reaxc_types.h
View File

@ -37,6 +37,7 @@
#include <string.h>
#include "sys/time.h"
#include <time.h>
#include "accelerator_kokkos.h"
#if defined LMP_USER_OMP
#define OMP_TIMING 1
@ -830,6 +831,10 @@ struct LR_data
double e_vdW, CEvd;
double e_ele, CEclmb;
LAMMPS_INLINE
LR_data() {}
LAMMPS_INLINE
void operator = (const LR_data& rhs) {
H = rhs.H;
e_vdW = rhs.e_vdW;
@ -837,6 +842,7 @@ struct LR_data
e_ele = rhs.e_ele;
CEclmb = rhs.CEclmb;
}
LAMMPS_INLINE
void operator = (const LR_data& rhs) volatile {
H = rhs.H;
e_vdW = rhs.e_vdW;
@ -850,12 +856,18 @@ struct LR_data
struct cubic_spline_coef
{
double a, b, c, d;
LAMMPS_INLINE
cubic_spline_coef() {}
LAMMPS_INLINE
void operator = (const cubic_spline_coef& rhs) {
a = rhs.a;
b = rhs.b;
c = rhs.c;
d = rhs.d;
}
LAMMPS_INLINE
void operator = (const cubic_spline_coef& rhs) volatile {
a = rhs.a;
b = rhs.b;

4
src/accelerator_kokkos.h
View File

@ -28,6 +28,8 @@
#include "memory_kokkos.h"
#include "modify_kokkos.h"
#define LAMMPS_INLINE KOKKOS_INLINE_FUNCTION
#else
// dummy interface to KOKKOS
@ -41,6 +43,8 @@
#include "memory.h"
#include "modify.h"
#define LAMMPS_INLINE inline
namespace LAMMPS_NS {
class KokkosLMP {

3
src/math_special.cpp
View File

@ -541,7 +541,8 @@ double MathSpecial::fm_exp(double x)
#if __BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__
return exp2_x86(FM_DOUBLE_LOG2OFE * x);
#endif
#endif
#else
return ::exp(x);
#endif
}

3
src/pair_lj_cut_coul_wolf.cpp
View File

@ -275,8 +275,7 @@ void PairLJCutCoulWolf::init_style()
// request regular or rRESPA neighbor list
int irequest;
irequest = neighbor->request(this,instance_me);
neighbor->request(this,instance_me);
}
/* ----------------------------------------------------------------------