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Reduce unnecessary communication in fix_qeq_reax

This commit is contained in:
Stan Moore 2017-10-04 12:10:13 -06:00
parent bda0ee3aa1
commit 3653f40120
2 changed files with 9 additions and 8 deletions
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15
src/KOKKOS/fix_qeq_reax_kokkos.cpp
View File

@ -63,6 +63,7 @@ FixQEqReaxKokkos(LAMMPS *lmp, int narg, char **arg) :
nmax = nmax = m_cap = 0;
allocated_flag = 0;
nprev = 4;
}
/* ---------------------------------------------------------------------- */
@ -158,15 +159,15 @@ void FixQEqReaxKokkos<DeviceType>::init_hist()
{
int i,j;
k_s_hist = DAT::tdual_ffloat_2d("qeq/kk:s_hist",atom->nmax,5);
k_s_hist = DAT::tdual_ffloat_2d("qeq/kk:s_hist",atom->nmax,nprev);
d_s_hist = k_s_hist.template view<DeviceType>();
h_s_hist = k_s_hist.h_view;
k_t_hist = DAT::tdual_ffloat_2d("qeq/kk:t_hist",atom->nmax,5);
k_t_hist = DAT::tdual_ffloat_2d("qeq/kk:t_hist",atom->nmax,nprev);
d_t_hist = k_t_hist.template view<DeviceType>();
h_t_hist = k_t_hist.h_view;
for( i = 0; i < atom->nmax; i++ )
for( j = 0; j < 5; j++ )
for( j = 0; j < nprev; j++ )
k_s_hist.h_view(i,j) = k_t_hist.h_view(i,j) = 0.0;
k_s_hist.template modify<LMPHostType>();
@ -334,11 +335,11 @@ void FixQEqReaxKokkos<DeviceType>::allocate_array()
d_d = k_d.template view<DeviceType>();
h_d = k_d.h_view;
k_s_hist = DAT::tdual_ffloat_2d("qeq/kk:s_hist",nmax,5);
k_s_hist = DAT::tdual_ffloat_2d("qeq/kk:s_hist",nmax,nprev);
d_s_hist = k_s_hist.template view<DeviceType>();
h_s_hist = k_s_hist.h_view;
k_t_hist = DAT::tdual_ffloat_2d("qeq/kk:t_hist",nmax,5);
k_t_hist = DAT::tdual_ffloat_2d("qeq/kk:t_hist",nmax,nprev);
d_t_hist = k_t_hist.template view<DeviceType>();
h_t_hist = k_t_hist.h_view;
}
@ -368,7 +369,7 @@ void FixQEqReaxKokkos<DeviceType>::zero_item(int ii) const
d_o[i] = 0.0;
d_r[i] = 0.0;
d_d[i] = 0.0;
//for( int j = 0; j < 5; j++ )
//for( int j = 0; j < nprev; j++ )
//d_s_hist(i,j) = d_t_hist(i,j) = 0.0;
}
@ -1173,7 +1174,7 @@ double FixQEqReaxKokkos<DeviceType>::memory_usage()
{
double bytes;
bytes = atom->nmax*5*2 * sizeof(F_FLOAT); // s_hist & t_hist
bytes = atom->nmax*nprev*2 * sizeof(F_FLOAT); // s_hist & t_hist
bytes += atom->nmax*8 * sizeof(F_FLOAT); // storage
bytes += n_cap*2 * sizeof(int); // matrix...
bytes += m_cap * sizeof(int);

2
src/USER-REAXC/fix_qeq_reax.cpp
View File

@ -95,7 +95,7 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) :
pack_flag = 0;
s = NULL;
t = NULL;
nprev = 5;
nprev = 4;
Hdia_inv = NULL;
b_s = NULL;