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38 #include "nbnxn_kernel_simd_2xnn_prune.h"
40 #include "gromacs/mdlib/nbnxn_pairlist.h"
41 #include "gromacs/mdlib/nbnxn_simd.h"
42 #include "gromacs/utility/gmxassert.h"
44 #ifdef GMX_NBNXN_SIMD_2XNN
45 #define GMX_SIMD_J_UNROLL_SIZE 2
46 #include "gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_common.h"
49 /* Prune a single nbnxn_pairtlist_t entry with distance rlistInner */
51 nbnxn_kernel_prune_2xnn(nbnxn_pairlist_t
* nbl
,
52 const nbnxn_atomdata_t
* nbat
,
53 const rvec
* gmx_restrict shift_vec
,
56 #ifdef GMX_NBNXN_SIMD_2XNN
57 const nbnxn_ci_t
* gmx_restrict ciOuter
= nbl
->ciOuter
;
58 nbnxn_ci_t
* gmx_restrict ciInner
= nbl
->ci
;
60 const nbnxn_cj_t
* gmx_restrict cjOuter
= nbl
->cjOuter
;
61 nbnxn_cj_t
* gmx_restrict cjInner
= nbl
->cj
;
63 const real
* gmx_restrict shiftvec
= shift_vec
[0];
64 const real
* gmx_restrict x
= nbat
->x
;
66 const SimdReal
rlist2_S(rlistInner
*rlistInner
);
68 /* Initialize the new list as empty and add pairs that are in range */
71 for (int i
= 0; i
< nbl
->nciOuter
; i
++)
73 const nbnxn_ci_t
* gmx_restrict ciEntry
= &ciOuter
[i
];
75 /* Copy the original list entry to the pruned entry */
76 ciInner
[nciInner
].ci
= ciEntry
->ci
;
77 ciInner
[nciInner
].shift
= ciEntry
->shift
;
78 ciInner
[nciInner
].cj_ind_start
= ncjInner
;
80 /* Extract shift data */
81 int ish
= (ciEntry
->shift
& NBNXN_CI_SHIFT
);
85 SimdReal shX_S
= SimdReal(shiftvec
[ish3
]);
86 SimdReal shY_S
= SimdReal(shiftvec
[ish3
+ 1]);
87 SimdReal shZ_S
= SimdReal(shiftvec
[ish3
+ 2]);
93 int sci
= (ci
>> 1)*STRIDE
;
94 int scix
= sci
*DIM
+ (ci
& 1)*(STRIDE
>> 1);
95 sci
+= (ci
& 1)*(STRIDE
>> 1);
98 /* Load i atom data */
99 int sciy
= scix
+ STRIDE
;
100 int sciz
= sciy
+ STRIDE
;
101 SimdReal ix_S0
= load1DualHsimd(x
+ scix
) + shX_S
;
102 SimdReal ix_S2
= load1DualHsimd(x
+ scix
+ 2) + shX_S
;
103 SimdReal iy_S0
= load1DualHsimd(x
+ sciy
) + shY_S
;
104 SimdReal iy_S2
= load1DualHsimd(x
+ sciy
+ 2) + shY_S
;
105 SimdReal iz_S0
= load1DualHsimd(x
+ sciz
) + shZ_S
;
106 SimdReal iz_S2
= load1DualHsimd(x
+ sciz
+ 2) + shZ_S
;
108 for (int cjind
= ciEntry
->cj_ind_start
; cjind
< ciEntry
->cj_ind_end
; cjind
++)
110 /* j-cluster index */
111 int cj
= cjOuter
[cjind
].cj
;
113 /* Atom indices (of the first atom in the cluster) */
115 #if UNROLLJ == STRIDE
118 int ajx
= (cj
>> 1)*DIM
*STRIDE
+ (cj
& 1)*UNROLLJ
;
120 int ajy
= ajx
+ STRIDE
;
121 int ajz
= ajy
+ STRIDE
;
123 /* load j atom coordinates */
124 SimdReal jx_S
= loadDuplicateHsimd(x
+ ajx
);
125 SimdReal jy_S
= loadDuplicateHsimd(x
+ ajy
);
126 SimdReal jz_S
= loadDuplicateHsimd(x
+ ajz
);
128 /* Calculate distance */
129 SimdReal dx_S0
= ix_S0
- jx_S
;
130 SimdReal dy_S0
= iy_S0
- jy_S
;
131 SimdReal dz_S0
= iz_S0
- jz_S
;
132 SimdReal dx_S2
= ix_S2
- jx_S
;
133 SimdReal dy_S2
= iy_S2
- jy_S
;
134 SimdReal dz_S2
= iz_S2
- jz_S
;
136 /* rsq = dx*dx+dy*dy+dz*dz */
137 SimdReal rsq_S0
= norm2(dx_S0
, dy_S0
, dz_S0
);
138 SimdReal rsq_S2
= norm2(dx_S2
, dy_S2
, dz_S2
);
140 /* Do the cut-off check */
141 SimdBool wco_S0
= (rsq_S0
< rlist2_S
);
142 SimdBool wco_S2
= (rsq_S2
< rlist2_S
);
144 wco_S0
= wco_S0
|| wco_S2
;
146 /* Putting the assignment inside the conditional is slower */
147 cjInner
[ncjInner
] = cjOuter
[cjind
];
154 if (ncjInner
> ciInner
[nciInner
].cj_ind_start
)
156 ciInner
[nciInner
].cj_ind_end
= ncjInner
;
163 #else /* GMX_NBNXN_SIMD_2XNN */
165 GMX_RELEASE_ASSERT(false, "2xNN kernel called without 2xNN support");
167 GMX_UNUSED_VALUE(nbl
);
168 GMX_UNUSED_VALUE(nbat
);
169 GMX_UNUSED_VALUE(shift_vec
);
170 GMX_UNUSED_VALUE(rlistInner
);
172 #endif /* GMX_NBNXN_SIMD_2XNN */