File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRF_VdwCSTab_GeomW3P1_sse4_1_single.c |
Location: | line 102, column 22 |
Description: | Value stored to 'one_sixth' during its initialization is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
21 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
22 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
23 | * |
24 | * If you want to redistribute modifications to GROMACS, please |
25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
27 | * consider code for inclusion in the official distribution, but |
28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3P1_VF_sse4_1_single |
54 | * Electrostatics interaction: ReactionField |
55 | * VdW interaction: CubicSplineTable |
56 | * Geometry: Water3-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecRF_VdwCSTab_GeomW3P1_VF_sse4_1_single |
61 | (t_nblist * gmx_restrict nlist, |
62 | rvec * gmx_restrict xx, |
63 | rvec * gmx_restrict ff, |
64 | t_forcerec * gmx_restrict fr, |
65 | t_mdatoms * gmx_restrict mdatoms, |
66 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
67 | t_nrnb * gmx_restrict nrnb) |
68 | { |
69 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
70 | * just 0 for non-waters. |
71 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
72 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
73 | */ |
74 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
75 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
76 | int jnrA,jnrB,jnrC,jnrD; |
77 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
78 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
79 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
80 | real rcutoff_scalar; |
81 | real *shiftvec,*fshift,*x,*f; |
82 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
83 | real scratch[4*DIM3]; |
84 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
85 | int vdwioffset0; |
86 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
87 | int vdwioffset1; |
88 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
89 | int vdwioffset2; |
90 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
91 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
92 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
93 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
94 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
95 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
96 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
97 | real *charge; |
98 | int nvdwtype; |
99 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
100 | int *vdwtype; |
101 | real *vdwparam; |
102 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
Value stored to 'one_sixth' during its initialization is never read | |
103 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
104 | __m128i vfitab; |
105 | __m128i ifour = _mm_set1_epi32(4); |
106 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
107 | real *vftab; |
108 | __m128 dummy_mask,cutoff_mask; |
109 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
110 | __m128 one = _mm_set1_ps(1.0); |
111 | __m128 two = _mm_set1_ps(2.0); |
112 | x = xx[0]; |
113 | f = ff[0]; |
114 | |
115 | nri = nlist->nri; |
116 | iinr = nlist->iinr; |
117 | jindex = nlist->jindex; |
118 | jjnr = nlist->jjnr; |
119 | shiftidx = nlist->shift; |
120 | gid = nlist->gid; |
121 | shiftvec = fr->shift_vec[0]; |
122 | fshift = fr->fshift[0]; |
123 | facel = _mm_set1_ps(fr->epsfac); |
124 | charge = mdatoms->chargeA; |
125 | krf = _mm_set1_ps(fr->ic->k_rf); |
126 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
127 | crf = _mm_set1_ps(fr->ic->c_rf); |
128 | nvdwtype = fr->ntype; |
129 | vdwparam = fr->nbfp; |
130 | vdwtype = mdatoms->typeA; |
131 | |
132 | vftab = kernel_data->table_vdw->data; |
133 | vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale); |
134 | |
135 | /* Setup water-specific parameters */ |
136 | inr = nlist->iinr[0]; |
137 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
138 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
139 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
140 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
141 | |
142 | /* Avoid stupid compiler warnings */ |
143 | jnrA = jnrB = jnrC = jnrD = 0; |
144 | j_coord_offsetA = 0; |
145 | j_coord_offsetB = 0; |
146 | j_coord_offsetC = 0; |
147 | j_coord_offsetD = 0; |
148 | |
149 | outeriter = 0; |
150 | inneriter = 0; |
151 | |
152 | for(iidx=0;iidx<4*DIM3;iidx++) |
153 | { |
154 | scratch[iidx] = 0.0; |
155 | } |
156 | |
157 | /* Start outer loop over neighborlists */ |
158 | for(iidx=0; iidx<nri; iidx++) |
159 | { |
160 | /* Load shift vector for this list */ |
161 | i_shift_offset = DIM3*shiftidx[iidx]; |
162 | |
163 | /* Load limits for loop over neighbors */ |
164 | j_index_start = jindex[iidx]; |
165 | j_index_end = jindex[iidx+1]; |
166 | |
167 | /* Get outer coordinate index */ |
168 | inr = iinr[iidx]; |
169 | i_coord_offset = DIM3*inr; |
170 | |
171 | /* Load i particle coords and add shift vector */ |
172 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
173 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
174 | |
175 | fix0 = _mm_setzero_ps(); |
176 | fiy0 = _mm_setzero_ps(); |
177 | fiz0 = _mm_setzero_ps(); |
178 | fix1 = _mm_setzero_ps(); |
179 | fiy1 = _mm_setzero_ps(); |
180 | fiz1 = _mm_setzero_ps(); |
181 | fix2 = _mm_setzero_ps(); |
182 | fiy2 = _mm_setzero_ps(); |
183 | fiz2 = _mm_setzero_ps(); |
184 | |
185 | /* Reset potential sums */ |
186 | velecsum = _mm_setzero_ps(); |
187 | vvdwsum = _mm_setzero_ps(); |
188 | |
189 | /* Start inner kernel loop */ |
190 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
191 | { |
192 | |
193 | /* Get j neighbor index, and coordinate index */ |
194 | jnrA = jjnr[jidx]; |
195 | jnrB = jjnr[jidx+1]; |
196 | jnrC = jjnr[jidx+2]; |
197 | jnrD = jjnr[jidx+3]; |
198 | j_coord_offsetA = DIM3*jnrA; |
199 | j_coord_offsetB = DIM3*jnrB; |
200 | j_coord_offsetC = DIM3*jnrC; |
201 | j_coord_offsetD = DIM3*jnrD; |
202 | |
203 | /* load j atom coordinates */ |
204 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
205 | x+j_coord_offsetC,x+j_coord_offsetD, |
206 | &jx0,&jy0,&jz0); |
207 | |
208 | /* Calculate displacement vector */ |
209 | dx00 = _mm_sub_ps(ix0,jx0); |
210 | dy00 = _mm_sub_ps(iy0,jy0); |
211 | dz00 = _mm_sub_ps(iz0,jz0); |
212 | dx10 = _mm_sub_ps(ix1,jx0); |
213 | dy10 = _mm_sub_ps(iy1,jy0); |
214 | dz10 = _mm_sub_ps(iz1,jz0); |
215 | dx20 = _mm_sub_ps(ix2,jx0); |
216 | dy20 = _mm_sub_ps(iy2,jy0); |
217 | dz20 = _mm_sub_ps(iz2,jz0); |
218 | |
219 | /* Calculate squared distance and things based on it */ |
220 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
221 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
222 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
223 | |
224 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
225 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
226 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
227 | |
228 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
229 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
230 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
231 | |
232 | /* Load parameters for j particles */ |
233 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
234 | charge+jnrC+0,charge+jnrD+0); |
235 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
236 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
237 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
238 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
239 | |
240 | fjx0 = _mm_setzero_ps(); |
241 | fjy0 = _mm_setzero_ps(); |
242 | fjz0 = _mm_setzero_ps(); |
243 | |
244 | /************************** |
245 | * CALCULATE INTERACTIONS * |
246 | **************************/ |
247 | |
248 | r00 = _mm_mul_ps(rsq00,rinv00); |
249 | |
250 | /* Compute parameters for interactions between i and j atoms */ |
251 | qq00 = _mm_mul_ps(iq0,jq0); |
252 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
253 | vdwparam+vdwioffset0+vdwjidx0B, |
254 | vdwparam+vdwioffset0+vdwjidx0C, |
255 | vdwparam+vdwioffset0+vdwjidx0D, |
256 | &c6_00,&c12_00); |
257 | |
258 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
259 | rt = _mm_mul_ps(r00,vftabscale); |
260 | vfitab = _mm_cvttps_epi32(rt); |
261 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
262 | vfitab = _mm_slli_epi32(vfitab,3); |
263 | |
264 | /* REACTION-FIELD ELECTROSTATICS */ |
265 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
266 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
267 | |
268 | /* CUBIC SPLINE TABLE DISPERSION */ |
269 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
270 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
271 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
272 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
273 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
274 | Heps = _mm_mul_ps(vfeps,H); |
275 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
276 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
277 | vvdw6 = _mm_mul_ps(c6_00,VV); |
278 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
279 | fvdw6 = _mm_mul_ps(c6_00,FF); |
280 | |
281 | /* CUBIC SPLINE TABLE REPULSION */ |
282 | vfitab = _mm_add_epi32(vfitab,ifour); |
283 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
284 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
285 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
286 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
287 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
288 | Heps = _mm_mul_ps(vfeps,H); |
289 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
290 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
291 | vvdw12 = _mm_mul_ps(c12_00,VV); |
292 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
293 | fvdw12 = _mm_mul_ps(c12_00,FF); |
294 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
295 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
296 | |
297 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
298 | velecsum = _mm_add_ps(velecsum,velec); |
299 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
300 | |
301 | fscal = _mm_add_ps(felec,fvdw); |
302 | |
303 | /* Calculate temporary vectorial force */ |
304 | tx = _mm_mul_ps(fscal,dx00); |
305 | ty = _mm_mul_ps(fscal,dy00); |
306 | tz = _mm_mul_ps(fscal,dz00); |
307 | |
308 | /* Update vectorial force */ |
309 | fix0 = _mm_add_ps(fix0,tx); |
310 | fiy0 = _mm_add_ps(fiy0,ty); |
311 | fiz0 = _mm_add_ps(fiz0,tz); |
312 | |
313 | fjx0 = _mm_add_ps(fjx0,tx); |
314 | fjy0 = _mm_add_ps(fjy0,ty); |
315 | fjz0 = _mm_add_ps(fjz0,tz); |
316 | |
317 | /************************** |
318 | * CALCULATE INTERACTIONS * |
319 | **************************/ |
320 | |
321 | /* Compute parameters for interactions between i and j atoms */ |
322 | qq10 = _mm_mul_ps(iq1,jq0); |
323 | |
324 | /* REACTION-FIELD ELECTROSTATICS */ |
325 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
326 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
327 | |
328 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
329 | velecsum = _mm_add_ps(velecsum,velec); |
330 | |
331 | fscal = felec; |
332 | |
333 | /* Calculate temporary vectorial force */ |
334 | tx = _mm_mul_ps(fscal,dx10); |
335 | ty = _mm_mul_ps(fscal,dy10); |
336 | tz = _mm_mul_ps(fscal,dz10); |
337 | |
338 | /* Update vectorial force */ |
339 | fix1 = _mm_add_ps(fix1,tx); |
340 | fiy1 = _mm_add_ps(fiy1,ty); |
341 | fiz1 = _mm_add_ps(fiz1,tz); |
342 | |
343 | fjx0 = _mm_add_ps(fjx0,tx); |
344 | fjy0 = _mm_add_ps(fjy0,ty); |
345 | fjz0 = _mm_add_ps(fjz0,tz); |
346 | |
347 | /************************** |
348 | * CALCULATE INTERACTIONS * |
349 | **************************/ |
350 | |
351 | /* Compute parameters for interactions between i and j atoms */ |
352 | qq20 = _mm_mul_ps(iq2,jq0); |
353 | |
354 | /* REACTION-FIELD ELECTROSTATICS */ |
355 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
356 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
357 | |
358 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
359 | velecsum = _mm_add_ps(velecsum,velec); |
360 | |
361 | fscal = felec; |
362 | |
363 | /* Calculate temporary vectorial force */ |
364 | tx = _mm_mul_ps(fscal,dx20); |
365 | ty = _mm_mul_ps(fscal,dy20); |
366 | tz = _mm_mul_ps(fscal,dz20); |
367 | |
368 | /* Update vectorial force */ |
369 | fix2 = _mm_add_ps(fix2,tx); |
370 | fiy2 = _mm_add_ps(fiy2,ty); |
371 | fiz2 = _mm_add_ps(fiz2,tz); |
372 | |
373 | fjx0 = _mm_add_ps(fjx0,tx); |
374 | fjy0 = _mm_add_ps(fjy0,ty); |
375 | fjz0 = _mm_add_ps(fjz0,tz); |
376 | |
377 | fjptrA = f+j_coord_offsetA; |
378 | fjptrB = f+j_coord_offsetB; |
379 | fjptrC = f+j_coord_offsetC; |
380 | fjptrD = f+j_coord_offsetD; |
381 | |
382 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
383 | |
384 | /* Inner loop uses 131 flops */ |
385 | } |
386 | |
387 | if(jidx<j_index_end) |
388 | { |
389 | |
390 | /* Get j neighbor index, and coordinate index */ |
391 | jnrlistA = jjnr[jidx]; |
392 | jnrlistB = jjnr[jidx+1]; |
393 | jnrlistC = jjnr[jidx+2]; |
394 | jnrlistD = jjnr[jidx+3]; |
395 | /* Sign of each element will be negative for non-real atoms. |
396 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
397 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
398 | */ |
399 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
400 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
401 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
402 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
403 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
404 | j_coord_offsetA = DIM3*jnrA; |
405 | j_coord_offsetB = DIM3*jnrB; |
406 | j_coord_offsetC = DIM3*jnrC; |
407 | j_coord_offsetD = DIM3*jnrD; |
408 | |
409 | /* load j atom coordinates */ |
410 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
411 | x+j_coord_offsetC,x+j_coord_offsetD, |
412 | &jx0,&jy0,&jz0); |
413 | |
414 | /* Calculate displacement vector */ |
415 | dx00 = _mm_sub_ps(ix0,jx0); |
416 | dy00 = _mm_sub_ps(iy0,jy0); |
417 | dz00 = _mm_sub_ps(iz0,jz0); |
418 | dx10 = _mm_sub_ps(ix1,jx0); |
419 | dy10 = _mm_sub_ps(iy1,jy0); |
420 | dz10 = _mm_sub_ps(iz1,jz0); |
421 | dx20 = _mm_sub_ps(ix2,jx0); |
422 | dy20 = _mm_sub_ps(iy2,jy0); |
423 | dz20 = _mm_sub_ps(iz2,jz0); |
424 | |
425 | /* Calculate squared distance and things based on it */ |
426 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
427 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
428 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
429 | |
430 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
431 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
432 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
433 | |
434 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
435 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
436 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
437 | |
438 | /* Load parameters for j particles */ |
439 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
440 | charge+jnrC+0,charge+jnrD+0); |
441 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
442 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
443 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
444 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
445 | |
446 | fjx0 = _mm_setzero_ps(); |
447 | fjy0 = _mm_setzero_ps(); |
448 | fjz0 = _mm_setzero_ps(); |
449 | |
450 | /************************** |
451 | * CALCULATE INTERACTIONS * |
452 | **************************/ |
453 | |
454 | r00 = _mm_mul_ps(rsq00,rinv00); |
455 | r00 = _mm_andnot_ps(dummy_mask,r00); |
456 | |
457 | /* Compute parameters for interactions between i and j atoms */ |
458 | qq00 = _mm_mul_ps(iq0,jq0); |
459 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
460 | vdwparam+vdwioffset0+vdwjidx0B, |
461 | vdwparam+vdwioffset0+vdwjidx0C, |
462 | vdwparam+vdwioffset0+vdwjidx0D, |
463 | &c6_00,&c12_00); |
464 | |
465 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
466 | rt = _mm_mul_ps(r00,vftabscale); |
467 | vfitab = _mm_cvttps_epi32(rt); |
468 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
469 | vfitab = _mm_slli_epi32(vfitab,3); |
470 | |
471 | /* REACTION-FIELD ELECTROSTATICS */ |
472 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
473 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
474 | |
475 | /* CUBIC SPLINE TABLE DISPERSION */ |
476 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
477 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
478 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
479 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
480 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
481 | Heps = _mm_mul_ps(vfeps,H); |
482 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
483 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
484 | vvdw6 = _mm_mul_ps(c6_00,VV); |
485 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
486 | fvdw6 = _mm_mul_ps(c6_00,FF); |
487 | |
488 | /* CUBIC SPLINE TABLE REPULSION */ |
489 | vfitab = _mm_add_epi32(vfitab,ifour); |
490 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
491 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
492 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
493 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
494 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
495 | Heps = _mm_mul_ps(vfeps,H); |
496 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
497 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
498 | vvdw12 = _mm_mul_ps(c12_00,VV); |
499 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
500 | fvdw12 = _mm_mul_ps(c12_00,FF); |
501 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
502 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
503 | |
504 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
505 | velec = _mm_andnot_ps(dummy_mask,velec); |
506 | velecsum = _mm_add_ps(velecsum,velec); |
507 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
508 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
509 | |
510 | fscal = _mm_add_ps(felec,fvdw); |
511 | |
512 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
513 | |
514 | /* Calculate temporary vectorial force */ |
515 | tx = _mm_mul_ps(fscal,dx00); |
516 | ty = _mm_mul_ps(fscal,dy00); |
517 | tz = _mm_mul_ps(fscal,dz00); |
518 | |
519 | /* Update vectorial force */ |
520 | fix0 = _mm_add_ps(fix0,tx); |
521 | fiy0 = _mm_add_ps(fiy0,ty); |
522 | fiz0 = _mm_add_ps(fiz0,tz); |
523 | |
524 | fjx0 = _mm_add_ps(fjx0,tx); |
525 | fjy0 = _mm_add_ps(fjy0,ty); |
526 | fjz0 = _mm_add_ps(fjz0,tz); |
527 | |
528 | /************************** |
529 | * CALCULATE INTERACTIONS * |
530 | **************************/ |
531 | |
532 | /* Compute parameters for interactions between i and j atoms */ |
533 | qq10 = _mm_mul_ps(iq1,jq0); |
534 | |
535 | /* REACTION-FIELD ELECTROSTATICS */ |
536 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
537 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
538 | |
539 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
540 | velec = _mm_andnot_ps(dummy_mask,velec); |
541 | velecsum = _mm_add_ps(velecsum,velec); |
542 | |
543 | fscal = felec; |
544 | |
545 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
546 | |
547 | /* Calculate temporary vectorial force */ |
548 | tx = _mm_mul_ps(fscal,dx10); |
549 | ty = _mm_mul_ps(fscal,dy10); |
550 | tz = _mm_mul_ps(fscal,dz10); |
551 | |
552 | /* Update vectorial force */ |
553 | fix1 = _mm_add_ps(fix1,tx); |
554 | fiy1 = _mm_add_ps(fiy1,ty); |
555 | fiz1 = _mm_add_ps(fiz1,tz); |
556 | |
557 | fjx0 = _mm_add_ps(fjx0,tx); |
558 | fjy0 = _mm_add_ps(fjy0,ty); |
559 | fjz0 = _mm_add_ps(fjz0,tz); |
560 | |
561 | /************************** |
562 | * CALCULATE INTERACTIONS * |
563 | **************************/ |
564 | |
565 | /* Compute parameters for interactions between i and j atoms */ |
566 | qq20 = _mm_mul_ps(iq2,jq0); |
567 | |
568 | /* REACTION-FIELD ELECTROSTATICS */ |
569 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
570 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
571 | |
572 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
573 | velec = _mm_andnot_ps(dummy_mask,velec); |
574 | velecsum = _mm_add_ps(velecsum,velec); |
575 | |
576 | fscal = felec; |
577 | |
578 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
579 | |
580 | /* Calculate temporary vectorial force */ |
581 | tx = _mm_mul_ps(fscal,dx20); |
582 | ty = _mm_mul_ps(fscal,dy20); |
583 | tz = _mm_mul_ps(fscal,dz20); |
584 | |
585 | /* Update vectorial force */ |
586 | fix2 = _mm_add_ps(fix2,tx); |
587 | fiy2 = _mm_add_ps(fiy2,ty); |
588 | fiz2 = _mm_add_ps(fiz2,tz); |
589 | |
590 | fjx0 = _mm_add_ps(fjx0,tx); |
591 | fjy0 = _mm_add_ps(fjy0,ty); |
592 | fjz0 = _mm_add_ps(fjz0,tz); |
593 | |
594 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
595 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
596 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
597 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
598 | |
599 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
600 | |
601 | /* Inner loop uses 132 flops */ |
602 | } |
603 | |
604 | /* End of innermost loop */ |
605 | |
606 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
607 | f+i_coord_offset,fshift+i_shift_offset); |
608 | |
609 | ggid = gid[iidx]; |
610 | /* Update potential energies */ |
611 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
612 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
613 | |
614 | /* Increment number of inner iterations */ |
615 | inneriter += j_index_end - j_index_start; |
616 | |
617 | /* Outer loop uses 20 flops */ |
618 | } |
619 | |
620 | /* Increment number of outer iterations */ |
621 | outeriter += nri; |
622 | |
623 | /* Update outer/inner flops */ |
624 | |
625 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*132)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_VF] += outeriter*20 + inneriter *132; |
626 | } |
627 | /* |
628 | * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_sse4_1_single |
629 | * Electrostatics interaction: ReactionField |
630 | * VdW interaction: CubicSplineTable |
631 | * Geometry: Water3-Particle |
632 | * Calculate force/pot: Force |
633 | */ |
634 | void |
635 | nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_sse4_1_single |
636 | (t_nblist * gmx_restrict nlist, |
637 | rvec * gmx_restrict xx, |
638 | rvec * gmx_restrict ff, |
639 | t_forcerec * gmx_restrict fr, |
640 | t_mdatoms * gmx_restrict mdatoms, |
641 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
642 | t_nrnb * gmx_restrict nrnb) |
643 | { |
644 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
645 | * just 0 for non-waters. |
646 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
647 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
648 | */ |
649 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
650 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
651 | int jnrA,jnrB,jnrC,jnrD; |
652 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
653 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
654 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
655 | real rcutoff_scalar; |
656 | real *shiftvec,*fshift,*x,*f; |
657 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
658 | real scratch[4*DIM3]; |
659 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
660 | int vdwioffset0; |
661 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
662 | int vdwioffset1; |
663 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
664 | int vdwioffset2; |
665 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
666 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
667 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
668 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
669 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
670 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
671 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
672 | real *charge; |
673 | int nvdwtype; |
674 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
675 | int *vdwtype; |
676 | real *vdwparam; |
677 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
678 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
679 | __m128i vfitab; |
680 | __m128i ifour = _mm_set1_epi32(4); |
681 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
682 | real *vftab; |
683 | __m128 dummy_mask,cutoff_mask; |
684 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
685 | __m128 one = _mm_set1_ps(1.0); |
686 | __m128 two = _mm_set1_ps(2.0); |
687 | x = xx[0]; |
688 | f = ff[0]; |
689 | |
690 | nri = nlist->nri; |
691 | iinr = nlist->iinr; |
692 | jindex = nlist->jindex; |
693 | jjnr = nlist->jjnr; |
694 | shiftidx = nlist->shift; |
695 | gid = nlist->gid; |
696 | shiftvec = fr->shift_vec[0]; |
697 | fshift = fr->fshift[0]; |
698 | facel = _mm_set1_ps(fr->epsfac); |
699 | charge = mdatoms->chargeA; |
700 | krf = _mm_set1_ps(fr->ic->k_rf); |
701 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
702 | crf = _mm_set1_ps(fr->ic->c_rf); |
703 | nvdwtype = fr->ntype; |
704 | vdwparam = fr->nbfp; |
705 | vdwtype = mdatoms->typeA; |
706 | |
707 | vftab = kernel_data->table_vdw->data; |
708 | vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale); |
709 | |
710 | /* Setup water-specific parameters */ |
711 | inr = nlist->iinr[0]; |
712 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
713 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
714 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
715 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
716 | |
717 | /* Avoid stupid compiler warnings */ |
718 | jnrA = jnrB = jnrC = jnrD = 0; |
719 | j_coord_offsetA = 0; |
720 | j_coord_offsetB = 0; |
721 | j_coord_offsetC = 0; |
722 | j_coord_offsetD = 0; |
723 | |
724 | outeriter = 0; |
725 | inneriter = 0; |
726 | |
727 | for(iidx=0;iidx<4*DIM3;iidx++) |
728 | { |
729 | scratch[iidx] = 0.0; |
730 | } |
731 | |
732 | /* Start outer loop over neighborlists */ |
733 | for(iidx=0; iidx<nri; iidx++) |
734 | { |
735 | /* Load shift vector for this list */ |
736 | i_shift_offset = DIM3*shiftidx[iidx]; |
737 | |
738 | /* Load limits for loop over neighbors */ |
739 | j_index_start = jindex[iidx]; |
740 | j_index_end = jindex[iidx+1]; |
741 | |
742 | /* Get outer coordinate index */ |
743 | inr = iinr[iidx]; |
744 | i_coord_offset = DIM3*inr; |
745 | |
746 | /* Load i particle coords and add shift vector */ |
747 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
748 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
749 | |
750 | fix0 = _mm_setzero_ps(); |
751 | fiy0 = _mm_setzero_ps(); |
752 | fiz0 = _mm_setzero_ps(); |
753 | fix1 = _mm_setzero_ps(); |
754 | fiy1 = _mm_setzero_ps(); |
755 | fiz1 = _mm_setzero_ps(); |
756 | fix2 = _mm_setzero_ps(); |
757 | fiy2 = _mm_setzero_ps(); |
758 | fiz2 = _mm_setzero_ps(); |
759 | |
760 | /* Start inner kernel loop */ |
761 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
762 | { |
763 | |
764 | /* Get j neighbor index, and coordinate index */ |
765 | jnrA = jjnr[jidx]; |
766 | jnrB = jjnr[jidx+1]; |
767 | jnrC = jjnr[jidx+2]; |
768 | jnrD = jjnr[jidx+3]; |
769 | j_coord_offsetA = DIM3*jnrA; |
770 | j_coord_offsetB = DIM3*jnrB; |
771 | j_coord_offsetC = DIM3*jnrC; |
772 | j_coord_offsetD = DIM3*jnrD; |
773 | |
774 | /* load j atom coordinates */ |
775 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
776 | x+j_coord_offsetC,x+j_coord_offsetD, |
777 | &jx0,&jy0,&jz0); |
778 | |
779 | /* Calculate displacement vector */ |
780 | dx00 = _mm_sub_ps(ix0,jx0); |
781 | dy00 = _mm_sub_ps(iy0,jy0); |
782 | dz00 = _mm_sub_ps(iz0,jz0); |
783 | dx10 = _mm_sub_ps(ix1,jx0); |
784 | dy10 = _mm_sub_ps(iy1,jy0); |
785 | dz10 = _mm_sub_ps(iz1,jz0); |
786 | dx20 = _mm_sub_ps(ix2,jx0); |
787 | dy20 = _mm_sub_ps(iy2,jy0); |
788 | dz20 = _mm_sub_ps(iz2,jz0); |
789 | |
790 | /* Calculate squared distance and things based on it */ |
791 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
792 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
793 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
794 | |
795 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
796 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
797 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
798 | |
799 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
800 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
801 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
802 | |
803 | /* Load parameters for j particles */ |
804 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
805 | charge+jnrC+0,charge+jnrD+0); |
806 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
807 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
808 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
809 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
810 | |
811 | fjx0 = _mm_setzero_ps(); |
812 | fjy0 = _mm_setzero_ps(); |
813 | fjz0 = _mm_setzero_ps(); |
814 | |
815 | /************************** |
816 | * CALCULATE INTERACTIONS * |
817 | **************************/ |
818 | |
819 | r00 = _mm_mul_ps(rsq00,rinv00); |
820 | |
821 | /* Compute parameters for interactions between i and j atoms */ |
822 | qq00 = _mm_mul_ps(iq0,jq0); |
823 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
824 | vdwparam+vdwioffset0+vdwjidx0B, |
825 | vdwparam+vdwioffset0+vdwjidx0C, |
826 | vdwparam+vdwioffset0+vdwjidx0D, |
827 | &c6_00,&c12_00); |
828 | |
829 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
830 | rt = _mm_mul_ps(r00,vftabscale); |
831 | vfitab = _mm_cvttps_epi32(rt); |
832 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
833 | vfitab = _mm_slli_epi32(vfitab,3); |
834 | |
835 | /* REACTION-FIELD ELECTROSTATICS */ |
836 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
837 | |
838 | /* CUBIC SPLINE TABLE DISPERSION */ |
839 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
840 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
841 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
842 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
843 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
844 | Heps = _mm_mul_ps(vfeps,H); |
845 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
846 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
847 | fvdw6 = _mm_mul_ps(c6_00,FF); |
848 | |
849 | /* CUBIC SPLINE TABLE REPULSION */ |
850 | vfitab = _mm_add_epi32(vfitab,ifour); |
851 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
852 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
853 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
854 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
855 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
856 | Heps = _mm_mul_ps(vfeps,H); |
857 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
858 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
859 | fvdw12 = _mm_mul_ps(c12_00,FF); |
860 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
861 | |
862 | fscal = _mm_add_ps(felec,fvdw); |
863 | |
864 | /* Calculate temporary vectorial force */ |
865 | tx = _mm_mul_ps(fscal,dx00); |
866 | ty = _mm_mul_ps(fscal,dy00); |
867 | tz = _mm_mul_ps(fscal,dz00); |
868 | |
869 | /* Update vectorial force */ |
870 | fix0 = _mm_add_ps(fix0,tx); |
871 | fiy0 = _mm_add_ps(fiy0,ty); |
872 | fiz0 = _mm_add_ps(fiz0,tz); |
873 | |
874 | fjx0 = _mm_add_ps(fjx0,tx); |
875 | fjy0 = _mm_add_ps(fjy0,ty); |
876 | fjz0 = _mm_add_ps(fjz0,tz); |
877 | |
878 | /************************** |
879 | * CALCULATE INTERACTIONS * |
880 | **************************/ |
881 | |
882 | /* Compute parameters for interactions between i and j atoms */ |
883 | qq10 = _mm_mul_ps(iq1,jq0); |
884 | |
885 | /* REACTION-FIELD ELECTROSTATICS */ |
886 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
887 | |
888 | fscal = felec; |
889 | |
890 | /* Calculate temporary vectorial force */ |
891 | tx = _mm_mul_ps(fscal,dx10); |
892 | ty = _mm_mul_ps(fscal,dy10); |
893 | tz = _mm_mul_ps(fscal,dz10); |
894 | |
895 | /* Update vectorial force */ |
896 | fix1 = _mm_add_ps(fix1,tx); |
897 | fiy1 = _mm_add_ps(fiy1,ty); |
898 | fiz1 = _mm_add_ps(fiz1,tz); |
899 | |
900 | fjx0 = _mm_add_ps(fjx0,tx); |
901 | fjy0 = _mm_add_ps(fjy0,ty); |
902 | fjz0 = _mm_add_ps(fjz0,tz); |
903 | |
904 | /************************** |
905 | * CALCULATE INTERACTIONS * |
906 | **************************/ |
907 | |
908 | /* Compute parameters for interactions between i and j atoms */ |
909 | qq20 = _mm_mul_ps(iq2,jq0); |
910 | |
911 | /* REACTION-FIELD ELECTROSTATICS */ |
912 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
913 | |
914 | fscal = felec; |
915 | |
916 | /* Calculate temporary vectorial force */ |
917 | tx = _mm_mul_ps(fscal,dx20); |
918 | ty = _mm_mul_ps(fscal,dy20); |
919 | tz = _mm_mul_ps(fscal,dz20); |
920 | |
921 | /* Update vectorial force */ |
922 | fix2 = _mm_add_ps(fix2,tx); |
923 | fiy2 = _mm_add_ps(fiy2,ty); |
924 | fiz2 = _mm_add_ps(fiz2,tz); |
925 | |
926 | fjx0 = _mm_add_ps(fjx0,tx); |
927 | fjy0 = _mm_add_ps(fjy0,ty); |
928 | fjz0 = _mm_add_ps(fjz0,tz); |
929 | |
930 | fjptrA = f+j_coord_offsetA; |
931 | fjptrB = f+j_coord_offsetB; |
932 | fjptrC = f+j_coord_offsetC; |
933 | fjptrD = f+j_coord_offsetD; |
934 | |
935 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
936 | |
937 | /* Inner loop uses 108 flops */ |
938 | } |
939 | |
940 | if(jidx<j_index_end) |
941 | { |
942 | |
943 | /* Get j neighbor index, and coordinate index */ |
944 | jnrlistA = jjnr[jidx]; |
945 | jnrlistB = jjnr[jidx+1]; |
946 | jnrlistC = jjnr[jidx+2]; |
947 | jnrlistD = jjnr[jidx+3]; |
948 | /* Sign of each element will be negative for non-real atoms. |
949 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
950 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
951 | */ |
952 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
953 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
954 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
955 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
956 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
957 | j_coord_offsetA = DIM3*jnrA; |
958 | j_coord_offsetB = DIM3*jnrB; |
959 | j_coord_offsetC = DIM3*jnrC; |
960 | j_coord_offsetD = DIM3*jnrD; |
961 | |
962 | /* load j atom coordinates */ |
963 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
964 | x+j_coord_offsetC,x+j_coord_offsetD, |
965 | &jx0,&jy0,&jz0); |
966 | |
967 | /* Calculate displacement vector */ |
968 | dx00 = _mm_sub_ps(ix0,jx0); |
969 | dy00 = _mm_sub_ps(iy0,jy0); |
970 | dz00 = _mm_sub_ps(iz0,jz0); |
971 | dx10 = _mm_sub_ps(ix1,jx0); |
972 | dy10 = _mm_sub_ps(iy1,jy0); |
973 | dz10 = _mm_sub_ps(iz1,jz0); |
974 | dx20 = _mm_sub_ps(ix2,jx0); |
975 | dy20 = _mm_sub_ps(iy2,jy0); |
976 | dz20 = _mm_sub_ps(iz2,jz0); |
977 | |
978 | /* Calculate squared distance and things based on it */ |
979 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
980 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
981 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
982 | |
983 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
984 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
985 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
986 | |
987 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
988 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
989 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
990 | |
991 | /* Load parameters for j particles */ |
992 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
993 | charge+jnrC+0,charge+jnrD+0); |
994 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
995 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
996 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
997 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
998 | |
999 | fjx0 = _mm_setzero_ps(); |
1000 | fjy0 = _mm_setzero_ps(); |
1001 | fjz0 = _mm_setzero_ps(); |
1002 | |
1003 | /************************** |
1004 | * CALCULATE INTERACTIONS * |
1005 | **************************/ |
1006 | |
1007 | r00 = _mm_mul_ps(rsq00,rinv00); |
1008 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1009 | |
1010 | /* Compute parameters for interactions between i and j atoms */ |
1011 | qq00 = _mm_mul_ps(iq0,jq0); |
1012 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1013 | vdwparam+vdwioffset0+vdwjidx0B, |
1014 | vdwparam+vdwioffset0+vdwjidx0C, |
1015 | vdwparam+vdwioffset0+vdwjidx0D, |
1016 | &c6_00,&c12_00); |
1017 | |
1018 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1019 | rt = _mm_mul_ps(r00,vftabscale); |
1020 | vfitab = _mm_cvttps_epi32(rt); |
1021 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1022 | vfitab = _mm_slli_epi32(vfitab,3); |
1023 | |
1024 | /* REACTION-FIELD ELECTROSTATICS */ |
1025 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
1026 | |
1027 | /* CUBIC SPLINE TABLE DISPERSION */ |
1028 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1029 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1030 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1031 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1032 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
1033 | Heps = _mm_mul_ps(vfeps,H); |
1034 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1035 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1036 | fvdw6 = _mm_mul_ps(c6_00,FF); |
1037 | |
1038 | /* CUBIC SPLINE TABLE REPULSION */ |
1039 | vfitab = _mm_add_epi32(vfitab,ifour); |
1040 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1041 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1042 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1043 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1044 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
1045 | Heps = _mm_mul_ps(vfeps,H); |
1046 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1047 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1048 | fvdw12 = _mm_mul_ps(c12_00,FF); |
1049 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
1050 | |
1051 | fscal = _mm_add_ps(felec,fvdw); |
1052 | |
1053 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1054 | |
1055 | /* Calculate temporary vectorial force */ |
1056 | tx = _mm_mul_ps(fscal,dx00); |
1057 | ty = _mm_mul_ps(fscal,dy00); |
1058 | tz = _mm_mul_ps(fscal,dz00); |
1059 | |
1060 | /* Update vectorial force */ |
1061 | fix0 = _mm_add_ps(fix0,tx); |
1062 | fiy0 = _mm_add_ps(fiy0,ty); |
1063 | fiz0 = _mm_add_ps(fiz0,tz); |
1064 | |
1065 | fjx0 = _mm_add_ps(fjx0,tx); |
1066 | fjy0 = _mm_add_ps(fjy0,ty); |
1067 | fjz0 = _mm_add_ps(fjz0,tz); |
1068 | |
1069 | /************************** |
1070 | * CALCULATE INTERACTIONS * |
1071 | **************************/ |
1072 | |
1073 | /* Compute parameters for interactions between i and j atoms */ |
1074 | qq10 = _mm_mul_ps(iq1,jq0); |
1075 | |
1076 | /* REACTION-FIELD ELECTROSTATICS */ |
1077 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
1078 | |
1079 | fscal = felec; |
1080 | |
1081 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1082 | |
1083 | /* Calculate temporary vectorial force */ |
1084 | tx = _mm_mul_ps(fscal,dx10); |
1085 | ty = _mm_mul_ps(fscal,dy10); |
1086 | tz = _mm_mul_ps(fscal,dz10); |
1087 | |
1088 | /* Update vectorial force */ |
1089 | fix1 = _mm_add_ps(fix1,tx); |
1090 | fiy1 = _mm_add_ps(fiy1,ty); |
1091 | fiz1 = _mm_add_ps(fiz1,tz); |
1092 | |
1093 | fjx0 = _mm_add_ps(fjx0,tx); |
1094 | fjy0 = _mm_add_ps(fjy0,ty); |
1095 | fjz0 = _mm_add_ps(fjz0,tz); |
1096 | |
1097 | /************************** |
1098 | * CALCULATE INTERACTIONS * |
1099 | **************************/ |
1100 | |
1101 | /* Compute parameters for interactions between i and j atoms */ |
1102 | qq20 = _mm_mul_ps(iq2,jq0); |
1103 | |
1104 | /* REACTION-FIELD ELECTROSTATICS */ |
1105 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
1106 | |
1107 | fscal = felec; |
1108 | |
1109 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1110 | |
1111 | /* Calculate temporary vectorial force */ |
1112 | tx = _mm_mul_ps(fscal,dx20); |
1113 | ty = _mm_mul_ps(fscal,dy20); |
1114 | tz = _mm_mul_ps(fscal,dz20); |
1115 | |
1116 | /* Update vectorial force */ |
1117 | fix2 = _mm_add_ps(fix2,tx); |
1118 | fiy2 = _mm_add_ps(fiy2,ty); |
1119 | fiz2 = _mm_add_ps(fiz2,tz); |
1120 | |
1121 | fjx0 = _mm_add_ps(fjx0,tx); |
1122 | fjy0 = _mm_add_ps(fjy0,ty); |
1123 | fjz0 = _mm_add_ps(fjz0,tz); |
1124 | |
1125 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1126 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1127 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1128 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1129 | |
1130 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1131 | |
1132 | /* Inner loop uses 109 flops */ |
1133 | } |
1134 | |
1135 | /* End of innermost loop */ |
1136 | |
1137 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1138 | f+i_coord_offset,fshift+i_shift_offset); |
1139 | |
1140 | /* Increment number of inner iterations */ |
1141 | inneriter += j_index_end - j_index_start; |
1142 | |
1143 | /* Outer loop uses 18 flops */ |
1144 | } |
1145 | |
1146 | /* Increment number of outer iterations */ |
1147 | outeriter += nri; |
1148 | |
1149 | /* Update outer/inner flops */ |
1150 | |
1151 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*109)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_F] += outeriter*18 + inneriter *109; |
1152 | } |