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39 #include "gromacs/pbcutil/ishift.h"
41 #include "nbnxn_kernel_common.h"
44 clear_f_all(const nbnxn_atomdata_t *nbat, real *f)
48 for (i = 0; i < nbat->natoms*nbat->fstride; i++)
55 clear_f_flagged(const nbnxn_atomdata_t *nbat, int output_index, real *f)
57 const nbnxn_buffer_flags_t *flags;
61 flags = &nbat->buffer_flags;
63 our_flag = (1U << output_index);
65 for (b = 0; b < flags->nflag; b++)
67 if (flags->flag[b] & our_flag)
69 a0 = b*NBNXN_BUFFERFLAG_SIZE;
70 a1 = a0 + NBNXN_BUFFERFLAG_SIZE;
71 for (i = a0*nbat->fstride; i < a1*nbat->fstride; i++)
80 clear_f(const nbnxn_atomdata_t *nbat, int output_index, real *f)
82 if (nbat->bUseBufferFlags)
84 clear_f_flagged(nbat, output_index, f);
93 clear_fshift(real *fshift)
97 for (i = 0; i < SHIFTS*DIM; i++)
104 reduce_energies_over_lists(const nbnxn_atomdata_t *nbat,
112 for (nb = 0; nb < nlist; nb++)
114 for (i = 0; i < nbat->nenergrp; i++)
116 /* Reduce the diagonal terms */
117 ind = i*nbat->nenergrp + i;
118 Vvdw[ind] += nbat->out[nb].Vvdw[ind];
119 Vc[ind] += nbat->out[nb].Vc[ind];
121 /* Reduce the off-diagonal terms */
122 for (j = i+1; j < nbat->nenergrp; j++)
124 /* The output should contain only one off-diagonal part */
125 ind = i*nbat->nenergrp + j;
126 indr = j*nbat->nenergrp + i;
127 Vvdw[ind] += nbat->out[nb].Vvdw[ind] + nbat->out[nb].Vvdw[indr];
128 Vc[ind] += nbat->out[nb].Vc[ind] + nbat->out[nb].Vc[indr];