File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_sse4_1_single.c |
Location: | line 753, column 22 |
Description: | Value stored to 'two' 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 |
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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 |
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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_ElecRFCut_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_ElecRFCut_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); |
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 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
143 | rcutoff_scalar = fr->rcoulomb; |
144 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
145 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
146 | |
147 | /* Avoid stupid compiler warnings */ |
148 | jnrA = jnrB = jnrC = jnrD = 0; |
149 | j_coord_offsetA = 0; |
150 | j_coord_offsetB = 0; |
151 | j_coord_offsetC = 0; |
152 | j_coord_offsetD = 0; |
153 | |
154 | outeriter = 0; |
155 | inneriter = 0; |
156 | |
157 | for(iidx=0;iidx<4*DIM3;iidx++) |
158 | { |
159 | scratch[iidx] = 0.0; |
160 | } |
161 | |
162 | /* Start outer loop over neighborlists */ |
163 | for(iidx=0; iidx<nri; iidx++) |
164 | { |
165 | /* Load shift vector for this list */ |
166 | i_shift_offset = DIM3*shiftidx[iidx]; |
167 | |
168 | /* Load limits for loop over neighbors */ |
169 | j_index_start = jindex[iidx]; |
170 | j_index_end = jindex[iidx+1]; |
171 | |
172 | /* Get outer coordinate index */ |
173 | inr = iinr[iidx]; |
174 | i_coord_offset = DIM3*inr; |
175 | |
176 | /* Load i particle coords and add shift vector */ |
177 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
178 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
179 | |
180 | fix0 = _mm_setzero_ps(); |
181 | fiy0 = _mm_setzero_ps(); |
182 | fiz0 = _mm_setzero_ps(); |
183 | fix1 = _mm_setzero_ps(); |
184 | fiy1 = _mm_setzero_ps(); |
185 | fiz1 = _mm_setzero_ps(); |
186 | fix2 = _mm_setzero_ps(); |
187 | fiy2 = _mm_setzero_ps(); |
188 | fiz2 = _mm_setzero_ps(); |
189 | |
190 | /* Reset potential sums */ |
191 | velecsum = _mm_setzero_ps(); |
192 | vvdwsum = _mm_setzero_ps(); |
193 | |
194 | /* Start inner kernel loop */ |
195 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
196 | { |
197 | |
198 | /* Get j neighbor index, and coordinate index */ |
199 | jnrA = jjnr[jidx]; |
200 | jnrB = jjnr[jidx+1]; |
201 | jnrC = jjnr[jidx+2]; |
202 | jnrD = jjnr[jidx+3]; |
203 | j_coord_offsetA = DIM3*jnrA; |
204 | j_coord_offsetB = DIM3*jnrB; |
205 | j_coord_offsetC = DIM3*jnrC; |
206 | j_coord_offsetD = DIM3*jnrD; |
207 | |
208 | /* load j atom coordinates */ |
209 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
210 | x+j_coord_offsetC,x+j_coord_offsetD, |
211 | &jx0,&jy0,&jz0); |
212 | |
213 | /* Calculate displacement vector */ |
214 | dx00 = _mm_sub_ps(ix0,jx0); |
215 | dy00 = _mm_sub_ps(iy0,jy0); |
216 | dz00 = _mm_sub_ps(iz0,jz0); |
217 | dx10 = _mm_sub_ps(ix1,jx0); |
218 | dy10 = _mm_sub_ps(iy1,jy0); |
219 | dz10 = _mm_sub_ps(iz1,jz0); |
220 | dx20 = _mm_sub_ps(ix2,jx0); |
221 | dy20 = _mm_sub_ps(iy2,jy0); |
222 | dz20 = _mm_sub_ps(iz2,jz0); |
223 | |
224 | /* Calculate squared distance and things based on it */ |
225 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
226 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
227 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
228 | |
229 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
230 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
231 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
232 | |
233 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
234 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
235 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
236 | |
237 | /* Load parameters for j particles */ |
238 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
239 | charge+jnrC+0,charge+jnrD+0); |
240 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
241 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
242 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
243 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
244 | |
245 | fjx0 = _mm_setzero_ps(); |
246 | fjy0 = _mm_setzero_ps(); |
247 | fjz0 = _mm_setzero_ps(); |
248 | |
249 | /************************** |
250 | * CALCULATE INTERACTIONS * |
251 | **************************/ |
252 | |
253 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
254 | { |
255 | |
256 | r00 = _mm_mul_ps(rsq00,rinv00); |
257 | |
258 | /* Compute parameters for interactions between i and j atoms */ |
259 | qq00 = _mm_mul_ps(iq0,jq0); |
260 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
261 | vdwparam+vdwioffset0+vdwjidx0B, |
262 | vdwparam+vdwioffset0+vdwjidx0C, |
263 | vdwparam+vdwioffset0+vdwjidx0D, |
264 | &c6_00,&c12_00); |
265 | |
266 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
267 | rt = _mm_mul_ps(r00,vftabscale); |
268 | vfitab = _mm_cvttps_epi32(rt); |
269 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
270 | vfitab = _mm_slli_epi32(vfitab,3); |
271 | |
272 | /* REACTION-FIELD ELECTROSTATICS */ |
273 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
274 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
275 | |
276 | /* CUBIC SPLINE TABLE DISPERSION */ |
277 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
278 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
279 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
280 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
281 | _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); |
282 | Heps = _mm_mul_ps(vfeps,H); |
283 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
284 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
285 | vvdw6 = _mm_mul_ps(c6_00,VV); |
286 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
287 | fvdw6 = _mm_mul_ps(c6_00,FF); |
288 | |
289 | /* CUBIC SPLINE TABLE REPULSION */ |
290 | vfitab = _mm_add_epi32(vfitab,ifour); |
291 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
292 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
293 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
294 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
295 | _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); |
296 | Heps = _mm_mul_ps(vfeps,H); |
297 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
298 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
299 | vvdw12 = _mm_mul_ps(c12_00,VV); |
300 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
301 | fvdw12 = _mm_mul_ps(c12_00,FF); |
302 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
303 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
304 | |
305 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
306 | |
307 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
308 | velec = _mm_and_ps(velec,cutoff_mask); |
309 | velecsum = _mm_add_ps(velecsum,velec); |
310 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
311 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
312 | |
313 | fscal = _mm_add_ps(felec,fvdw); |
314 | |
315 | fscal = _mm_and_ps(fscal,cutoff_mask); |
316 | |
317 | /* Calculate temporary vectorial force */ |
318 | tx = _mm_mul_ps(fscal,dx00); |
319 | ty = _mm_mul_ps(fscal,dy00); |
320 | tz = _mm_mul_ps(fscal,dz00); |
321 | |
322 | /* Update vectorial force */ |
323 | fix0 = _mm_add_ps(fix0,tx); |
324 | fiy0 = _mm_add_ps(fiy0,ty); |
325 | fiz0 = _mm_add_ps(fiz0,tz); |
326 | |
327 | fjx0 = _mm_add_ps(fjx0,tx); |
328 | fjy0 = _mm_add_ps(fjy0,ty); |
329 | fjz0 = _mm_add_ps(fjz0,tz); |
330 | |
331 | } |
332 | |
333 | /************************** |
334 | * CALCULATE INTERACTIONS * |
335 | **************************/ |
336 | |
337 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
338 | { |
339 | |
340 | /* Compute parameters for interactions between i and j atoms */ |
341 | qq10 = _mm_mul_ps(iq1,jq0); |
342 | |
343 | /* REACTION-FIELD ELECTROSTATICS */ |
344 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
345 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
346 | |
347 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
348 | |
349 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
350 | velec = _mm_and_ps(velec,cutoff_mask); |
351 | velecsum = _mm_add_ps(velecsum,velec); |
352 | |
353 | fscal = felec; |
354 | |
355 | fscal = _mm_and_ps(fscal,cutoff_mask); |
356 | |
357 | /* Calculate temporary vectorial force */ |
358 | tx = _mm_mul_ps(fscal,dx10); |
359 | ty = _mm_mul_ps(fscal,dy10); |
360 | tz = _mm_mul_ps(fscal,dz10); |
361 | |
362 | /* Update vectorial force */ |
363 | fix1 = _mm_add_ps(fix1,tx); |
364 | fiy1 = _mm_add_ps(fiy1,ty); |
365 | fiz1 = _mm_add_ps(fiz1,tz); |
366 | |
367 | fjx0 = _mm_add_ps(fjx0,tx); |
368 | fjy0 = _mm_add_ps(fjy0,ty); |
369 | fjz0 = _mm_add_ps(fjz0,tz); |
370 | |
371 | } |
372 | |
373 | /************************** |
374 | * CALCULATE INTERACTIONS * |
375 | **************************/ |
376 | |
377 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
378 | { |
379 | |
380 | /* Compute parameters for interactions between i and j atoms */ |
381 | qq20 = _mm_mul_ps(iq2,jq0); |
382 | |
383 | /* REACTION-FIELD ELECTROSTATICS */ |
384 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
385 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
386 | |
387 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
388 | |
389 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
390 | velec = _mm_and_ps(velec,cutoff_mask); |
391 | velecsum = _mm_add_ps(velecsum,velec); |
392 | |
393 | fscal = felec; |
394 | |
395 | fscal = _mm_and_ps(fscal,cutoff_mask); |
396 | |
397 | /* Calculate temporary vectorial force */ |
398 | tx = _mm_mul_ps(fscal,dx20); |
399 | ty = _mm_mul_ps(fscal,dy20); |
400 | tz = _mm_mul_ps(fscal,dz20); |
401 | |
402 | /* Update vectorial force */ |
403 | fix2 = _mm_add_ps(fix2,tx); |
404 | fiy2 = _mm_add_ps(fiy2,ty); |
405 | fiz2 = _mm_add_ps(fiz2,tz); |
406 | |
407 | fjx0 = _mm_add_ps(fjx0,tx); |
408 | fjy0 = _mm_add_ps(fjy0,ty); |
409 | fjz0 = _mm_add_ps(fjz0,tz); |
410 | |
411 | } |
412 | |
413 | fjptrA = f+j_coord_offsetA; |
414 | fjptrB = f+j_coord_offsetB; |
415 | fjptrC = f+j_coord_offsetC; |
416 | fjptrD = f+j_coord_offsetD; |
417 | |
418 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
419 | |
420 | /* Inner loop uses 144 flops */ |
421 | } |
422 | |
423 | if(jidx<j_index_end) |
424 | { |
425 | |
426 | /* Get j neighbor index, and coordinate index */ |
427 | jnrlistA = jjnr[jidx]; |
428 | jnrlistB = jjnr[jidx+1]; |
429 | jnrlistC = jjnr[jidx+2]; |
430 | jnrlistD = jjnr[jidx+3]; |
431 | /* Sign of each element will be negative for non-real atoms. |
432 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
433 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
434 | */ |
435 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
436 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
437 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
438 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
439 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
440 | j_coord_offsetA = DIM3*jnrA; |
441 | j_coord_offsetB = DIM3*jnrB; |
442 | j_coord_offsetC = DIM3*jnrC; |
443 | j_coord_offsetD = DIM3*jnrD; |
444 | |
445 | /* load j atom coordinates */ |
446 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
447 | x+j_coord_offsetC,x+j_coord_offsetD, |
448 | &jx0,&jy0,&jz0); |
449 | |
450 | /* Calculate displacement vector */ |
451 | dx00 = _mm_sub_ps(ix0,jx0); |
452 | dy00 = _mm_sub_ps(iy0,jy0); |
453 | dz00 = _mm_sub_ps(iz0,jz0); |
454 | dx10 = _mm_sub_ps(ix1,jx0); |
455 | dy10 = _mm_sub_ps(iy1,jy0); |
456 | dz10 = _mm_sub_ps(iz1,jz0); |
457 | dx20 = _mm_sub_ps(ix2,jx0); |
458 | dy20 = _mm_sub_ps(iy2,jy0); |
459 | dz20 = _mm_sub_ps(iz2,jz0); |
460 | |
461 | /* Calculate squared distance and things based on it */ |
462 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
463 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
464 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
465 | |
466 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
467 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
468 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
469 | |
470 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
471 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
472 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
473 | |
474 | /* Load parameters for j particles */ |
475 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
476 | charge+jnrC+0,charge+jnrD+0); |
477 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
478 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
479 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
480 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
481 | |
482 | fjx0 = _mm_setzero_ps(); |
483 | fjy0 = _mm_setzero_ps(); |
484 | fjz0 = _mm_setzero_ps(); |
485 | |
486 | /************************** |
487 | * CALCULATE INTERACTIONS * |
488 | **************************/ |
489 | |
490 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
491 | { |
492 | |
493 | r00 = _mm_mul_ps(rsq00,rinv00); |
494 | r00 = _mm_andnot_ps(dummy_mask,r00); |
495 | |
496 | /* Compute parameters for interactions between i and j atoms */ |
497 | qq00 = _mm_mul_ps(iq0,jq0); |
498 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
499 | vdwparam+vdwioffset0+vdwjidx0B, |
500 | vdwparam+vdwioffset0+vdwjidx0C, |
501 | vdwparam+vdwioffset0+vdwjidx0D, |
502 | &c6_00,&c12_00); |
503 | |
504 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
505 | rt = _mm_mul_ps(r00,vftabscale); |
506 | vfitab = _mm_cvttps_epi32(rt); |
507 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
508 | vfitab = _mm_slli_epi32(vfitab,3); |
509 | |
510 | /* REACTION-FIELD ELECTROSTATICS */ |
511 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
512 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
513 | |
514 | /* CUBIC SPLINE TABLE DISPERSION */ |
515 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
516 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
517 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
518 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
519 | _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); |
520 | Heps = _mm_mul_ps(vfeps,H); |
521 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
522 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
523 | vvdw6 = _mm_mul_ps(c6_00,VV); |
524 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
525 | fvdw6 = _mm_mul_ps(c6_00,FF); |
526 | |
527 | /* CUBIC SPLINE TABLE REPULSION */ |
528 | vfitab = _mm_add_epi32(vfitab,ifour); |
529 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
530 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
531 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
532 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
533 | _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); |
534 | Heps = _mm_mul_ps(vfeps,H); |
535 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
536 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
537 | vvdw12 = _mm_mul_ps(c12_00,VV); |
538 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
539 | fvdw12 = _mm_mul_ps(c12_00,FF); |
540 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
541 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
542 | |
543 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
544 | |
545 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
546 | velec = _mm_and_ps(velec,cutoff_mask); |
547 | velec = _mm_andnot_ps(dummy_mask,velec); |
548 | velecsum = _mm_add_ps(velecsum,velec); |
549 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
550 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
551 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
552 | |
553 | fscal = _mm_add_ps(felec,fvdw); |
554 | |
555 | fscal = _mm_and_ps(fscal,cutoff_mask); |
556 | |
557 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
558 | |
559 | /* Calculate temporary vectorial force */ |
560 | tx = _mm_mul_ps(fscal,dx00); |
561 | ty = _mm_mul_ps(fscal,dy00); |
562 | tz = _mm_mul_ps(fscal,dz00); |
563 | |
564 | /* Update vectorial force */ |
565 | fix0 = _mm_add_ps(fix0,tx); |
566 | fiy0 = _mm_add_ps(fiy0,ty); |
567 | fiz0 = _mm_add_ps(fiz0,tz); |
568 | |
569 | fjx0 = _mm_add_ps(fjx0,tx); |
570 | fjy0 = _mm_add_ps(fjy0,ty); |
571 | fjz0 = _mm_add_ps(fjz0,tz); |
572 | |
573 | } |
574 | |
575 | /************************** |
576 | * CALCULATE INTERACTIONS * |
577 | **************************/ |
578 | |
579 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
580 | { |
581 | |
582 | /* Compute parameters for interactions between i and j atoms */ |
583 | qq10 = _mm_mul_ps(iq1,jq0); |
584 | |
585 | /* REACTION-FIELD ELECTROSTATICS */ |
586 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
587 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
588 | |
589 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
590 | |
591 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
592 | velec = _mm_and_ps(velec,cutoff_mask); |
593 | velec = _mm_andnot_ps(dummy_mask,velec); |
594 | velecsum = _mm_add_ps(velecsum,velec); |
595 | |
596 | fscal = felec; |
597 | |
598 | fscal = _mm_and_ps(fscal,cutoff_mask); |
599 | |
600 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
601 | |
602 | /* Calculate temporary vectorial force */ |
603 | tx = _mm_mul_ps(fscal,dx10); |
604 | ty = _mm_mul_ps(fscal,dy10); |
605 | tz = _mm_mul_ps(fscal,dz10); |
606 | |
607 | /* Update vectorial force */ |
608 | fix1 = _mm_add_ps(fix1,tx); |
609 | fiy1 = _mm_add_ps(fiy1,ty); |
610 | fiz1 = _mm_add_ps(fiz1,tz); |
611 | |
612 | fjx0 = _mm_add_ps(fjx0,tx); |
613 | fjy0 = _mm_add_ps(fjy0,ty); |
614 | fjz0 = _mm_add_ps(fjz0,tz); |
615 | |
616 | } |
617 | |
618 | /************************** |
619 | * CALCULATE INTERACTIONS * |
620 | **************************/ |
621 | |
622 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
623 | { |
624 | |
625 | /* Compute parameters for interactions between i and j atoms */ |
626 | qq20 = _mm_mul_ps(iq2,jq0); |
627 | |
628 | /* REACTION-FIELD ELECTROSTATICS */ |
629 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
630 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
631 | |
632 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
633 | |
634 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
635 | velec = _mm_and_ps(velec,cutoff_mask); |
636 | velec = _mm_andnot_ps(dummy_mask,velec); |
637 | velecsum = _mm_add_ps(velecsum,velec); |
638 | |
639 | fscal = felec; |
640 | |
641 | fscal = _mm_and_ps(fscal,cutoff_mask); |
642 | |
643 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
644 | |
645 | /* Calculate temporary vectorial force */ |
646 | tx = _mm_mul_ps(fscal,dx20); |
647 | ty = _mm_mul_ps(fscal,dy20); |
648 | tz = _mm_mul_ps(fscal,dz20); |
649 | |
650 | /* Update vectorial force */ |
651 | fix2 = _mm_add_ps(fix2,tx); |
652 | fiy2 = _mm_add_ps(fiy2,ty); |
653 | fiz2 = _mm_add_ps(fiz2,tz); |
654 | |
655 | fjx0 = _mm_add_ps(fjx0,tx); |
656 | fjy0 = _mm_add_ps(fjy0,ty); |
657 | fjz0 = _mm_add_ps(fjz0,tz); |
658 | |
659 | } |
660 | |
661 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
662 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
663 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
664 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
665 | |
666 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
667 | |
668 | /* Inner loop uses 145 flops */ |
669 | } |
670 | |
671 | /* End of innermost loop */ |
672 | |
673 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
674 | f+i_coord_offset,fshift+i_shift_offset); |
675 | |
676 | ggid = gid[iidx]; |
677 | /* Update potential energies */ |
678 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
679 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
680 | |
681 | /* Increment number of inner iterations */ |
682 | inneriter += j_index_end - j_index_start; |
683 | |
684 | /* Outer loop uses 20 flops */ |
685 | } |
686 | |
687 | /* Increment number of outer iterations */ |
688 | outeriter += nri; |
689 | |
690 | /* Update outer/inner flops */ |
691 | |
692 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*145)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_VF] += outeriter*20 + inneriter *145; |
693 | } |
694 | /* |
695 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_sse4_1_single |
696 | * Electrostatics interaction: ReactionField |
697 | * VdW interaction: CubicSplineTable |
698 | * Geometry: Water3-Particle |
699 | * Calculate force/pot: Force |
700 | */ |
701 | void |
702 | nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_sse4_1_single |
703 | (t_nblist * gmx_restrict nlist, |
704 | rvec * gmx_restrict xx, |
705 | rvec * gmx_restrict ff, |
706 | t_forcerec * gmx_restrict fr, |
707 | t_mdatoms * gmx_restrict mdatoms, |
708 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
709 | t_nrnb * gmx_restrict nrnb) |
710 | { |
711 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
712 | * just 0 for non-waters. |
713 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
714 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
715 | */ |
716 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
717 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
718 | int jnrA,jnrB,jnrC,jnrD; |
719 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
720 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
721 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
722 | real rcutoff_scalar; |
723 | real *shiftvec,*fshift,*x,*f; |
724 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
725 | real scratch[4*DIM3]; |
726 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
727 | int vdwioffset0; |
728 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
729 | int vdwioffset1; |
730 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
731 | int vdwioffset2; |
732 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
733 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
734 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
735 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
736 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
737 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
738 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
739 | real *charge; |
740 | int nvdwtype; |
741 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
742 | int *vdwtype; |
743 | real *vdwparam; |
744 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
745 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
746 | __m128i vfitab; |
747 | __m128i ifour = _mm_set1_epi32(4); |
748 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
749 | real *vftab; |
750 | __m128 dummy_mask,cutoff_mask; |
751 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
752 | __m128 one = _mm_set1_ps(1.0); |
753 | __m128 two = _mm_set1_ps(2.0); |
Value stored to 'two' during its initialization is never read | |
754 | x = xx[0]; |
755 | f = ff[0]; |
756 | |
757 | nri = nlist->nri; |
758 | iinr = nlist->iinr; |
759 | jindex = nlist->jindex; |
760 | jjnr = nlist->jjnr; |
761 | shiftidx = nlist->shift; |
762 | gid = nlist->gid; |
763 | shiftvec = fr->shift_vec[0]; |
764 | fshift = fr->fshift[0]; |
765 | facel = _mm_set1_ps(fr->epsfac); |
766 | charge = mdatoms->chargeA; |
767 | krf = _mm_set1_ps(fr->ic->k_rf); |
768 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
769 | crf = _mm_set1_ps(fr->ic->c_rf); |
770 | nvdwtype = fr->ntype; |
771 | vdwparam = fr->nbfp; |
772 | vdwtype = mdatoms->typeA; |
773 | |
774 | vftab = kernel_data->table_vdw->data; |
775 | vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale); |
776 | |
777 | /* Setup water-specific parameters */ |
778 | inr = nlist->iinr[0]; |
779 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
780 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
781 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
782 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
783 | |
784 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
785 | rcutoff_scalar = fr->rcoulomb; |
786 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
787 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
788 | |
789 | /* Avoid stupid compiler warnings */ |
790 | jnrA = jnrB = jnrC = jnrD = 0; |
791 | j_coord_offsetA = 0; |
792 | j_coord_offsetB = 0; |
793 | j_coord_offsetC = 0; |
794 | j_coord_offsetD = 0; |
795 | |
796 | outeriter = 0; |
797 | inneriter = 0; |
798 | |
799 | for(iidx=0;iidx<4*DIM3;iidx++) |
800 | { |
801 | scratch[iidx] = 0.0; |
802 | } |
803 | |
804 | /* Start outer loop over neighborlists */ |
805 | for(iidx=0; iidx<nri; iidx++) |
806 | { |
807 | /* Load shift vector for this list */ |
808 | i_shift_offset = DIM3*shiftidx[iidx]; |
809 | |
810 | /* Load limits for loop over neighbors */ |
811 | j_index_start = jindex[iidx]; |
812 | j_index_end = jindex[iidx+1]; |
813 | |
814 | /* Get outer coordinate index */ |
815 | inr = iinr[iidx]; |
816 | i_coord_offset = DIM3*inr; |
817 | |
818 | /* Load i particle coords and add shift vector */ |
819 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
820 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
821 | |
822 | fix0 = _mm_setzero_ps(); |
823 | fiy0 = _mm_setzero_ps(); |
824 | fiz0 = _mm_setzero_ps(); |
825 | fix1 = _mm_setzero_ps(); |
826 | fiy1 = _mm_setzero_ps(); |
827 | fiz1 = _mm_setzero_ps(); |
828 | fix2 = _mm_setzero_ps(); |
829 | fiy2 = _mm_setzero_ps(); |
830 | fiz2 = _mm_setzero_ps(); |
831 | |
832 | /* Start inner kernel loop */ |
833 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
834 | { |
835 | |
836 | /* Get j neighbor index, and coordinate index */ |
837 | jnrA = jjnr[jidx]; |
838 | jnrB = jjnr[jidx+1]; |
839 | jnrC = jjnr[jidx+2]; |
840 | jnrD = jjnr[jidx+3]; |
841 | j_coord_offsetA = DIM3*jnrA; |
842 | j_coord_offsetB = DIM3*jnrB; |
843 | j_coord_offsetC = DIM3*jnrC; |
844 | j_coord_offsetD = DIM3*jnrD; |
845 | |
846 | /* load j atom coordinates */ |
847 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
848 | x+j_coord_offsetC,x+j_coord_offsetD, |
849 | &jx0,&jy0,&jz0); |
850 | |
851 | /* Calculate displacement vector */ |
852 | dx00 = _mm_sub_ps(ix0,jx0); |
853 | dy00 = _mm_sub_ps(iy0,jy0); |
854 | dz00 = _mm_sub_ps(iz0,jz0); |
855 | dx10 = _mm_sub_ps(ix1,jx0); |
856 | dy10 = _mm_sub_ps(iy1,jy0); |
857 | dz10 = _mm_sub_ps(iz1,jz0); |
858 | dx20 = _mm_sub_ps(ix2,jx0); |
859 | dy20 = _mm_sub_ps(iy2,jy0); |
860 | dz20 = _mm_sub_ps(iz2,jz0); |
861 | |
862 | /* Calculate squared distance and things based on it */ |
863 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
864 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
865 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
866 | |
867 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
868 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
869 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
870 | |
871 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
872 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
873 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
874 | |
875 | /* Load parameters for j particles */ |
876 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
877 | charge+jnrC+0,charge+jnrD+0); |
878 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
879 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
880 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
881 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
882 | |
883 | fjx0 = _mm_setzero_ps(); |
884 | fjy0 = _mm_setzero_ps(); |
885 | fjz0 = _mm_setzero_ps(); |
886 | |
887 | /************************** |
888 | * CALCULATE INTERACTIONS * |
889 | **************************/ |
890 | |
891 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
892 | { |
893 | |
894 | r00 = _mm_mul_ps(rsq00,rinv00); |
895 | |
896 | /* Compute parameters for interactions between i and j atoms */ |
897 | qq00 = _mm_mul_ps(iq0,jq0); |
898 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
899 | vdwparam+vdwioffset0+vdwjidx0B, |
900 | vdwparam+vdwioffset0+vdwjidx0C, |
901 | vdwparam+vdwioffset0+vdwjidx0D, |
902 | &c6_00,&c12_00); |
903 | |
904 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
905 | rt = _mm_mul_ps(r00,vftabscale); |
906 | vfitab = _mm_cvttps_epi32(rt); |
907 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
908 | vfitab = _mm_slli_epi32(vfitab,3); |
909 | |
910 | /* REACTION-FIELD ELECTROSTATICS */ |
911 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
912 | |
913 | /* CUBIC SPLINE TABLE DISPERSION */ |
914 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
915 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
916 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
917 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
918 | _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); |
919 | Heps = _mm_mul_ps(vfeps,H); |
920 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
921 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
922 | fvdw6 = _mm_mul_ps(c6_00,FF); |
923 | |
924 | /* CUBIC SPLINE TABLE REPULSION */ |
925 | vfitab = _mm_add_epi32(vfitab,ifour); |
926 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
927 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
928 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
929 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
930 | _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); |
931 | Heps = _mm_mul_ps(vfeps,H); |
932 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
933 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
934 | fvdw12 = _mm_mul_ps(c12_00,FF); |
935 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
936 | |
937 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
938 | |
939 | fscal = _mm_add_ps(felec,fvdw); |
940 | |
941 | fscal = _mm_and_ps(fscal,cutoff_mask); |
942 | |
943 | /* Calculate temporary vectorial force */ |
944 | tx = _mm_mul_ps(fscal,dx00); |
945 | ty = _mm_mul_ps(fscal,dy00); |
946 | tz = _mm_mul_ps(fscal,dz00); |
947 | |
948 | /* Update vectorial force */ |
949 | fix0 = _mm_add_ps(fix0,tx); |
950 | fiy0 = _mm_add_ps(fiy0,ty); |
951 | fiz0 = _mm_add_ps(fiz0,tz); |
952 | |
953 | fjx0 = _mm_add_ps(fjx0,tx); |
954 | fjy0 = _mm_add_ps(fjy0,ty); |
955 | fjz0 = _mm_add_ps(fjz0,tz); |
956 | |
957 | } |
958 | |
959 | /************************** |
960 | * CALCULATE INTERACTIONS * |
961 | **************************/ |
962 | |
963 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
964 | { |
965 | |
966 | /* Compute parameters for interactions between i and j atoms */ |
967 | qq10 = _mm_mul_ps(iq1,jq0); |
968 | |
969 | /* REACTION-FIELD ELECTROSTATICS */ |
970 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
971 | |
972 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
973 | |
974 | fscal = felec; |
975 | |
976 | fscal = _mm_and_ps(fscal,cutoff_mask); |
977 | |
978 | /* Calculate temporary vectorial force */ |
979 | tx = _mm_mul_ps(fscal,dx10); |
980 | ty = _mm_mul_ps(fscal,dy10); |
981 | tz = _mm_mul_ps(fscal,dz10); |
982 | |
983 | /* Update vectorial force */ |
984 | fix1 = _mm_add_ps(fix1,tx); |
985 | fiy1 = _mm_add_ps(fiy1,ty); |
986 | fiz1 = _mm_add_ps(fiz1,tz); |
987 | |
988 | fjx0 = _mm_add_ps(fjx0,tx); |
989 | fjy0 = _mm_add_ps(fjy0,ty); |
990 | fjz0 = _mm_add_ps(fjz0,tz); |
991 | |
992 | } |
993 | |
994 | /************************** |
995 | * CALCULATE INTERACTIONS * |
996 | **************************/ |
997 | |
998 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
999 | { |
1000 | |
1001 | /* Compute parameters for interactions between i and j atoms */ |
1002 | qq20 = _mm_mul_ps(iq2,jq0); |
1003 | |
1004 | /* REACTION-FIELD ELECTROSTATICS */ |
1005 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
1006 | |
1007 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1008 | |
1009 | fscal = felec; |
1010 | |
1011 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1012 | |
1013 | /* Calculate temporary vectorial force */ |
1014 | tx = _mm_mul_ps(fscal,dx20); |
1015 | ty = _mm_mul_ps(fscal,dy20); |
1016 | tz = _mm_mul_ps(fscal,dz20); |
1017 | |
1018 | /* Update vectorial force */ |
1019 | fix2 = _mm_add_ps(fix2,tx); |
1020 | fiy2 = _mm_add_ps(fiy2,ty); |
1021 | fiz2 = _mm_add_ps(fiz2,tz); |
1022 | |
1023 | fjx0 = _mm_add_ps(fjx0,tx); |
1024 | fjy0 = _mm_add_ps(fjy0,ty); |
1025 | fjz0 = _mm_add_ps(fjz0,tz); |
1026 | |
1027 | } |
1028 | |
1029 | fjptrA = f+j_coord_offsetA; |
1030 | fjptrB = f+j_coord_offsetB; |
1031 | fjptrC = f+j_coord_offsetC; |
1032 | fjptrD = f+j_coord_offsetD; |
1033 | |
1034 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1035 | |
1036 | /* Inner loop uses 117 flops */ |
1037 | } |
1038 | |
1039 | if(jidx<j_index_end) |
1040 | { |
1041 | |
1042 | /* Get j neighbor index, and coordinate index */ |
1043 | jnrlistA = jjnr[jidx]; |
1044 | jnrlistB = jjnr[jidx+1]; |
1045 | jnrlistC = jjnr[jidx+2]; |
1046 | jnrlistD = jjnr[jidx+3]; |
1047 | /* Sign of each element will be negative for non-real atoms. |
1048 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1049 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1050 | */ |
1051 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1052 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1053 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1054 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1055 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1056 | j_coord_offsetA = DIM3*jnrA; |
1057 | j_coord_offsetB = DIM3*jnrB; |
1058 | j_coord_offsetC = DIM3*jnrC; |
1059 | j_coord_offsetD = DIM3*jnrD; |
1060 | |
1061 | /* load j atom coordinates */ |
1062 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1063 | x+j_coord_offsetC,x+j_coord_offsetD, |
1064 | &jx0,&jy0,&jz0); |
1065 | |
1066 | /* Calculate displacement vector */ |
1067 | dx00 = _mm_sub_ps(ix0,jx0); |
1068 | dy00 = _mm_sub_ps(iy0,jy0); |
1069 | dz00 = _mm_sub_ps(iz0,jz0); |
1070 | dx10 = _mm_sub_ps(ix1,jx0); |
1071 | dy10 = _mm_sub_ps(iy1,jy0); |
1072 | dz10 = _mm_sub_ps(iz1,jz0); |
1073 | dx20 = _mm_sub_ps(ix2,jx0); |
1074 | dy20 = _mm_sub_ps(iy2,jy0); |
1075 | dz20 = _mm_sub_ps(iz2,jz0); |
1076 | |
1077 | /* Calculate squared distance and things based on it */ |
1078 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1079 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1080 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1081 | |
1082 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1083 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1084 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1085 | |
1086 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1087 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1088 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1089 | |
1090 | /* Load parameters for j particles */ |
1091 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1092 | charge+jnrC+0,charge+jnrD+0); |
1093 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1094 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1095 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1096 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1097 | |
1098 | fjx0 = _mm_setzero_ps(); |
1099 | fjy0 = _mm_setzero_ps(); |
1100 | fjz0 = _mm_setzero_ps(); |
1101 | |
1102 | /************************** |
1103 | * CALCULATE INTERACTIONS * |
1104 | **************************/ |
1105 | |
1106 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1107 | { |
1108 | |
1109 | r00 = _mm_mul_ps(rsq00,rinv00); |
1110 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1111 | |
1112 | /* Compute parameters for interactions between i and j atoms */ |
1113 | qq00 = _mm_mul_ps(iq0,jq0); |
1114 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1115 | vdwparam+vdwioffset0+vdwjidx0B, |
1116 | vdwparam+vdwioffset0+vdwjidx0C, |
1117 | vdwparam+vdwioffset0+vdwjidx0D, |
1118 | &c6_00,&c12_00); |
1119 | |
1120 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1121 | rt = _mm_mul_ps(r00,vftabscale); |
1122 | vfitab = _mm_cvttps_epi32(rt); |
1123 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1124 | vfitab = _mm_slli_epi32(vfitab,3); |
1125 | |
1126 | /* REACTION-FIELD ELECTROSTATICS */ |
1127 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
1128 | |
1129 | /* CUBIC SPLINE TABLE DISPERSION */ |
1130 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1131 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1132 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1133 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1134 | _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); |
1135 | Heps = _mm_mul_ps(vfeps,H); |
1136 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1137 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1138 | fvdw6 = _mm_mul_ps(c6_00,FF); |
1139 | |
1140 | /* CUBIC SPLINE TABLE REPULSION */ |
1141 | vfitab = _mm_add_epi32(vfitab,ifour); |
1142 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1143 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1144 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1145 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1146 | _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); |
1147 | Heps = _mm_mul_ps(vfeps,H); |
1148 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1149 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1150 | fvdw12 = _mm_mul_ps(c12_00,FF); |
1151 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
1152 | |
1153 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1154 | |
1155 | fscal = _mm_add_ps(felec,fvdw); |
1156 | |
1157 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1158 | |
1159 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1160 | |
1161 | /* Calculate temporary vectorial force */ |
1162 | tx = _mm_mul_ps(fscal,dx00); |
1163 | ty = _mm_mul_ps(fscal,dy00); |
1164 | tz = _mm_mul_ps(fscal,dz00); |
1165 | |
1166 | /* Update vectorial force */ |
1167 | fix0 = _mm_add_ps(fix0,tx); |
1168 | fiy0 = _mm_add_ps(fiy0,ty); |
1169 | fiz0 = _mm_add_ps(fiz0,tz); |
1170 | |
1171 | fjx0 = _mm_add_ps(fjx0,tx); |
1172 | fjy0 = _mm_add_ps(fjy0,ty); |
1173 | fjz0 = _mm_add_ps(fjz0,tz); |
1174 | |
1175 | } |
1176 | |
1177 | /************************** |
1178 | * CALCULATE INTERACTIONS * |
1179 | **************************/ |
1180 | |
1181 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1182 | { |
1183 | |
1184 | /* Compute parameters for interactions between i and j atoms */ |
1185 | qq10 = _mm_mul_ps(iq1,jq0); |
1186 | |
1187 | /* REACTION-FIELD ELECTROSTATICS */ |
1188 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
1189 | |
1190 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1191 | |
1192 | fscal = felec; |
1193 | |
1194 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1195 | |
1196 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1197 | |
1198 | /* Calculate temporary vectorial force */ |
1199 | tx = _mm_mul_ps(fscal,dx10); |
1200 | ty = _mm_mul_ps(fscal,dy10); |
1201 | tz = _mm_mul_ps(fscal,dz10); |
1202 | |
1203 | /* Update vectorial force */ |
1204 | fix1 = _mm_add_ps(fix1,tx); |
1205 | fiy1 = _mm_add_ps(fiy1,ty); |
1206 | fiz1 = _mm_add_ps(fiz1,tz); |
1207 | |
1208 | fjx0 = _mm_add_ps(fjx0,tx); |
1209 | fjy0 = _mm_add_ps(fjy0,ty); |
1210 | fjz0 = _mm_add_ps(fjz0,tz); |
1211 | |
1212 | } |
1213 | |
1214 | /************************** |
1215 | * CALCULATE INTERACTIONS * |
1216 | **************************/ |
1217 | |
1218 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1219 | { |
1220 | |
1221 | /* Compute parameters for interactions between i and j atoms */ |
1222 | qq20 = _mm_mul_ps(iq2,jq0); |
1223 | |
1224 | /* REACTION-FIELD ELECTROSTATICS */ |
1225 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
1226 | |
1227 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1228 | |
1229 | fscal = felec; |
1230 | |
1231 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1232 | |
1233 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1234 | |
1235 | /* Calculate temporary vectorial force */ |
1236 | tx = _mm_mul_ps(fscal,dx20); |
1237 | ty = _mm_mul_ps(fscal,dy20); |
1238 | tz = _mm_mul_ps(fscal,dz20); |
1239 | |
1240 | /* Update vectorial force */ |
1241 | fix2 = _mm_add_ps(fix2,tx); |
1242 | fiy2 = _mm_add_ps(fiy2,ty); |
1243 | fiz2 = _mm_add_ps(fiz2,tz); |
1244 | |
1245 | fjx0 = _mm_add_ps(fjx0,tx); |
1246 | fjy0 = _mm_add_ps(fjy0,ty); |
1247 | fjz0 = _mm_add_ps(fjz0,tz); |
1248 | |
1249 | } |
1250 | |
1251 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1252 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1253 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1254 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1255 | |
1256 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1257 | |
1258 | /* Inner loop uses 118 flops */ |
1259 | } |
1260 | |
1261 | /* End of innermost loop */ |
1262 | |
1263 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1264 | f+i_coord_offset,fshift+i_shift_offset); |
1265 | |
1266 | /* Increment number of inner iterations */ |
1267 | inneriter += j_index_end - j_index_start; |
1268 | |
1269 | /* Outer loop uses 18 flops */ |
1270 | } |
1271 | |
1272 | /* Increment number of outer iterations */ |
1273 | outeriter += nri; |
1274 | |
1275 | /* Update outer/inner flops */ |
1276 | |
1277 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*118)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_F] += outeriter*18 + inneriter *118; |
1278 | } |