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Fix issues with Kokkos package when ranks have zero atoms

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This commit is contained in:
Stan Gerald Moore
2021-09-14 10:02:29 -06:00
parent fa3c29dda6
commit 15c7792c33
4 changed files with 95 additions and 45 deletions
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35
src/REAXFF/fix_acks2_reaxff.cpp
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@ -88,6 +88,9 @@ FixACKS2ReaxFF::FixACKS2ReaxFF(LAMMPS *lmp, int narg, char **arg) :
comm_forward = comm_reverse = 2;
s_hist_X = s_hist_last = NULL;
last_rows_rank = 0;
last_rows_flag = (comm->me == last_rows_rank);
}
/* ---------------------------------------------------------------------- */
@ -413,7 +416,7 @@ void FixACKS2ReaxFF::init_matvec()
}
// last two rows
if (comm->me == 0) {
if (last_rows_flag) {
for (i = 0; i < 2; i++) {
b_s[2*NN+i] = 0.0;
s[2*NN+i] = 4*(s_hist_last[i][0]+s_hist_last[i][2])-(6*s_hist_last[i][1]+s_hist_last[i][3]);
@ -558,7 +561,7 @@ int FixACKS2ReaxFF::BiCGStab(double *b, double *x)
}
}
// last two rows
if (comm->me == 0) {
if (last_rows_flag) {
d[2*NN] = p[2*NN];
d[2*NN + 1] = p[2*NN + 1];
}
@ -593,7 +596,7 @@ int FixACKS2ReaxFF::BiCGStab(double *b, double *x)
}
}
// last two rows
if (comm->me == 0) {
if (last_rows_flag) {
q_hat[2*NN] = q[2*NN];
q_hat[2*NN + 1] = q[2*NN + 1];
}
@ -713,7 +716,7 @@ void FixACKS2ReaxFF::calculate_Q()
}
}
// last two rows
if (comm->me == 0) {
if (last_rows_flag) {
for (int i = 0; i < 2; ++i) {
for (k = nprev-1; k > 0; --k)
s_hist_last[i][k] = s_hist_last[i][k-1];
@ -851,24 +854,24 @@ void FixACKS2ReaxFF::unpack_reverse_comm(int n, int *list, double *buf)
}
/* ----------------------------------------------------------------------
proc 0 broadcasts last two rows of vector to everyone else
one proc broadcasts last two rows of vector to everyone else
------------------------------------------------------------------------- */
void FixACKS2ReaxFF::more_forward_comm(double *vec)
{
MPI_Bcast(&vec[2*NN],2,MPI_DOUBLE,0,world);
MPI_Bcast(&vec[2*NN],2,MPI_DOUBLE,last_rows_rank,world);
}
/* ----------------------------------------------------------------------
reduce last two rows of vector and give to proc 0
reduce last two rows of vector and give to one proc
------------------------------------------------------------------------- */
void FixACKS2ReaxFF::more_reverse_comm(double *vec)
{
if (comm->me == 0)
MPI_Reduce(MPI_IN_PLACE,&vec[2*NN],2,MPI_DOUBLE,MPI_SUM,0,world);
if (last_rows_flag)
MPI_Reduce(MPI_IN_PLACE,&vec[2*NN],2,MPI_DOUBLE,MPI_SUM,last_rows_rank,world);
else
MPI_Reduce(&vec[2*NN],NULL,2,MPI_DOUBLE,MPI_SUM,0,world);
MPI_Reduce(&vec[2*NN],NULL,2,MPI_DOUBLE,MPI_SUM,last_rows_rank,world);
}
/* ----------------------------------------------------------------------
@ -955,7 +958,7 @@ double FixACKS2ReaxFF::parallel_norm(double *v, int n)
}
// last two rows
if (comm->me == 0) {
if (last_rows_flag) {
my_sum += SQR(v[2*NN]);
my_sum += SQR(v[2*NN + 1]);
}
@ -985,7 +988,7 @@ double FixACKS2ReaxFF::parallel_dot(double *v1, double *v2, int n)
}
// last two rows
if (comm->me == 0) {
if (last_rows_flag) {
my_dot += v1[2*NN] * v2[2*NN];
my_dot += v1[2*NN + 1] * v2[2*NN + 1];
}
@ -1015,7 +1018,7 @@ double FixACKS2ReaxFF::parallel_vector_acc(double *v, int n)
}
// last two rows
if (comm->me == 0) {
if (last_rows_flag) {
my_acc += v[2*NN];
my_acc += v[2*NN + 1];
}
@ -1041,7 +1044,7 @@ void FixACKS2ReaxFF::vector_sum(double* dest, double c, double* v,
}
// last two rows
if (comm->me == 0) {
if (last_rows_flag) {
dest[2*NN] = c * v[2*NN] + d * y[2*NN];
dest[2*NN + 1] = c * v[2*NN + 1] + d * y[2*NN + 1];
}
@ -1062,7 +1065,7 @@ void FixACKS2ReaxFF::vector_add(double* dest, double c, double* v, int k)
}
// last two rows
if (comm->me == 0) {
if (last_rows_flag) {
dest[2*NN] += c * v[2*NN];
dest[2*NN + 1] += c * v[2*NN + 1];
}
@ -1084,7 +1087,7 @@ void FixACKS2ReaxFF::vector_copy(double* dest, double* v, int k)
}
// last two rows
if (comm->me == 0) {
if (last_rows_flag) {
dest[2*NN] = v[2*NN];
dest[2*NN + 1] = v[2*NN + 1];
}