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37 #include "kernel_common.h"
39 #include "gromacs/pbcutil/ishift.h"
40 #include "gromacs/utility/gmxassert.h"
43 clear_f_all(const nbnxn_atomdata_t *nbat, real *f)
45 for (int i = 0; i < nbat->numAtoms()*nbat->fstride; i++)
52 clear_f_flagged(const nbnxn_atomdata_t *nbat, int output_index, real *f)
54 GMX_ASSERT(nbat->fstride == DIM, "For performance we use compile time constant DIM instead of nbat->fstride");
56 const nbnxn_buffer_flags_t &flags = nbat->buffer_flags;
57 gmx_bitmask_t our_flag;
58 bitmask_init_bit(&our_flag, output_index);
60 for (int b = 0; b < flags.nflag; b++)
62 if (!bitmask_is_disjoint(flags.flag[b], our_flag))
64 int a0 = b*NBNXN_BUFFERFLAG_SIZE;
65 int a1 = a0 + NBNXN_BUFFERFLAG_SIZE;
66 for (int i = a0*DIM; i < a1*DIM; i++)
75 clear_f(const nbnxn_atomdata_t *nbat, int output_index, real *f)
77 if (nbat->bUseBufferFlags)
79 clear_f_flagged(nbat, output_index, f);
88 clear_fshift(real *fshift)
92 for (i = 0; i < SHIFTS*DIM; i++)
99 reduce_energies_over_lists(const nbnxn_atomdata_t *nbat,
104 const int nenergrp = nbat->params().nenergrp;
106 for (int nb = 0; nb < nlist; nb++)
108 for (int i = 0; i < nenergrp; i++)
110 /* Reduce the diagonal terms */
111 int ind = i*nenergrp + i;
112 Vvdw[ind] += nbat->out[nb].Vvdw[ind];
113 Vc[ind] += nbat->out[nb].Vc[ind];
115 /* Reduce the off-diagonal terms */
116 for (int j = i + 1; j < nenergrp; j++)
118 /* The output should contain only one off-diagonal part */
119 int ind = i*nenergrp + j;
120 int indr = j*nenergrp + i;
121 Vvdw[ind] += nbat->out[nb].Vvdw[ind] + nbat->out[nb].Vvdw[indr];
122 Vc[ind] += nbat->out[nb].Vc[ind] + nbat->out[nb].Vc[indr];