File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRFCut_VdwNone_GeomW3P1_sse4_1_single.c |
Location: | line 659, column 5 |
Description: | Value stored to 'j_coord_offsetC' 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_VdwNone_GeomW3P1_VF_sse4_1_single |
54 | * Electrostatics interaction: ReactionField |
55 | * VdW interaction: None |
56 | * Geometry: Water3-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecRFCut_VdwNone_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 | __m128 dummy_mask,cutoff_mask; |
99 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
100 | __m128 one = _mm_set1_ps(1.0); |
101 | __m128 two = _mm_set1_ps(2.0); |
102 | x = xx[0]; |
103 | f = ff[0]; |
104 | |
105 | nri = nlist->nri; |
106 | iinr = nlist->iinr; |
107 | jindex = nlist->jindex; |
108 | jjnr = nlist->jjnr; |
109 | shiftidx = nlist->shift; |
110 | gid = nlist->gid; |
111 | shiftvec = fr->shift_vec[0]; |
112 | fshift = fr->fshift[0]; |
113 | facel = _mm_set1_ps(fr->epsfac); |
114 | charge = mdatoms->chargeA; |
115 | krf = _mm_set1_ps(fr->ic->k_rf); |
116 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
117 | crf = _mm_set1_ps(fr->ic->c_rf); |
118 | |
119 | /* Setup water-specific parameters */ |
120 | inr = nlist->iinr[0]; |
121 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
122 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
123 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
124 | |
125 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
126 | rcutoff_scalar = fr->rcoulomb; |
127 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
128 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
129 | |
130 | /* Avoid stupid compiler warnings */ |
131 | jnrA = jnrB = jnrC = jnrD = 0; |
132 | j_coord_offsetA = 0; |
133 | j_coord_offsetB = 0; |
134 | j_coord_offsetC = 0; |
135 | j_coord_offsetD = 0; |
136 | |
137 | outeriter = 0; |
138 | inneriter = 0; |
139 | |
140 | for(iidx=0;iidx<4*DIM3;iidx++) |
141 | { |
142 | scratch[iidx] = 0.0; |
143 | } |
144 | |
145 | /* Start outer loop over neighborlists */ |
146 | for(iidx=0; iidx<nri; iidx++) |
147 | { |
148 | /* Load shift vector for this list */ |
149 | i_shift_offset = DIM3*shiftidx[iidx]; |
150 | |
151 | /* Load limits for loop over neighbors */ |
152 | j_index_start = jindex[iidx]; |
153 | j_index_end = jindex[iidx+1]; |
154 | |
155 | /* Get outer coordinate index */ |
156 | inr = iinr[iidx]; |
157 | i_coord_offset = DIM3*inr; |
158 | |
159 | /* Load i particle coords and add shift vector */ |
160 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
161 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
162 | |
163 | fix0 = _mm_setzero_ps(); |
164 | fiy0 = _mm_setzero_ps(); |
165 | fiz0 = _mm_setzero_ps(); |
166 | fix1 = _mm_setzero_ps(); |
167 | fiy1 = _mm_setzero_ps(); |
168 | fiz1 = _mm_setzero_ps(); |
169 | fix2 = _mm_setzero_ps(); |
170 | fiy2 = _mm_setzero_ps(); |
171 | fiz2 = _mm_setzero_ps(); |
172 | |
173 | /* Reset potential sums */ |
174 | velecsum = _mm_setzero_ps(); |
175 | |
176 | /* Start inner kernel loop */ |
177 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
178 | { |
179 | |
180 | /* Get j neighbor index, and coordinate index */ |
181 | jnrA = jjnr[jidx]; |
182 | jnrB = jjnr[jidx+1]; |
183 | jnrC = jjnr[jidx+2]; |
184 | jnrD = jjnr[jidx+3]; |
185 | j_coord_offsetA = DIM3*jnrA; |
186 | j_coord_offsetB = DIM3*jnrB; |
187 | j_coord_offsetC = DIM3*jnrC; |
188 | j_coord_offsetD = DIM3*jnrD; |
189 | |
190 | /* load j atom coordinates */ |
191 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
192 | x+j_coord_offsetC,x+j_coord_offsetD, |
193 | &jx0,&jy0,&jz0); |
194 | |
195 | /* Calculate displacement vector */ |
196 | dx00 = _mm_sub_ps(ix0,jx0); |
197 | dy00 = _mm_sub_ps(iy0,jy0); |
198 | dz00 = _mm_sub_ps(iz0,jz0); |
199 | dx10 = _mm_sub_ps(ix1,jx0); |
200 | dy10 = _mm_sub_ps(iy1,jy0); |
201 | dz10 = _mm_sub_ps(iz1,jz0); |
202 | dx20 = _mm_sub_ps(ix2,jx0); |
203 | dy20 = _mm_sub_ps(iy2,jy0); |
204 | dz20 = _mm_sub_ps(iz2,jz0); |
205 | |
206 | /* Calculate squared distance and things based on it */ |
207 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
208 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
209 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
210 | |
211 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
212 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
213 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
214 | |
215 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
216 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
217 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
218 | |
219 | /* Load parameters for j particles */ |
220 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
221 | charge+jnrC+0,charge+jnrD+0); |
222 | |
223 | fjx0 = _mm_setzero_ps(); |
224 | fjy0 = _mm_setzero_ps(); |
225 | fjz0 = _mm_setzero_ps(); |
226 | |
227 | /************************** |
228 | * CALCULATE INTERACTIONS * |
229 | **************************/ |
230 | |
231 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
232 | { |
233 | |
234 | /* Compute parameters for interactions between i and j atoms */ |
235 | qq00 = _mm_mul_ps(iq0,jq0); |
236 | |
237 | /* REACTION-FIELD ELECTROSTATICS */ |
238 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
239 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
240 | |
241 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
242 | |
243 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
244 | velec = _mm_and_ps(velec,cutoff_mask); |
245 | velecsum = _mm_add_ps(velecsum,velec); |
246 | |
247 | fscal = felec; |
248 | |
249 | fscal = _mm_and_ps(fscal,cutoff_mask); |
250 | |
251 | /* Calculate temporary vectorial force */ |
252 | tx = _mm_mul_ps(fscal,dx00); |
253 | ty = _mm_mul_ps(fscal,dy00); |
254 | tz = _mm_mul_ps(fscal,dz00); |
255 | |
256 | /* Update vectorial force */ |
257 | fix0 = _mm_add_ps(fix0,tx); |
258 | fiy0 = _mm_add_ps(fiy0,ty); |
259 | fiz0 = _mm_add_ps(fiz0,tz); |
260 | |
261 | fjx0 = _mm_add_ps(fjx0,tx); |
262 | fjy0 = _mm_add_ps(fjy0,ty); |
263 | fjz0 = _mm_add_ps(fjz0,tz); |
264 | |
265 | } |
266 | |
267 | /************************** |
268 | * CALCULATE INTERACTIONS * |
269 | **************************/ |
270 | |
271 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
272 | { |
273 | |
274 | /* Compute parameters for interactions between i and j atoms */ |
275 | qq10 = _mm_mul_ps(iq1,jq0); |
276 | |
277 | /* REACTION-FIELD ELECTROSTATICS */ |
278 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
279 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
280 | |
281 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
282 | |
283 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
284 | velec = _mm_and_ps(velec,cutoff_mask); |
285 | velecsum = _mm_add_ps(velecsum,velec); |
286 | |
287 | fscal = felec; |
288 | |
289 | fscal = _mm_and_ps(fscal,cutoff_mask); |
290 | |
291 | /* Calculate temporary vectorial force */ |
292 | tx = _mm_mul_ps(fscal,dx10); |
293 | ty = _mm_mul_ps(fscal,dy10); |
294 | tz = _mm_mul_ps(fscal,dz10); |
295 | |
296 | /* Update vectorial force */ |
297 | fix1 = _mm_add_ps(fix1,tx); |
298 | fiy1 = _mm_add_ps(fiy1,ty); |
299 | fiz1 = _mm_add_ps(fiz1,tz); |
300 | |
301 | fjx0 = _mm_add_ps(fjx0,tx); |
302 | fjy0 = _mm_add_ps(fjy0,ty); |
303 | fjz0 = _mm_add_ps(fjz0,tz); |
304 | |
305 | } |
306 | |
307 | /************************** |
308 | * CALCULATE INTERACTIONS * |
309 | **************************/ |
310 | |
311 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
312 | { |
313 | |
314 | /* Compute parameters for interactions between i and j atoms */ |
315 | qq20 = _mm_mul_ps(iq2,jq0); |
316 | |
317 | /* REACTION-FIELD ELECTROSTATICS */ |
318 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
319 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
320 | |
321 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
322 | |
323 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
324 | velec = _mm_and_ps(velec,cutoff_mask); |
325 | velecsum = _mm_add_ps(velecsum,velec); |
326 | |
327 | fscal = felec; |
328 | |
329 | fscal = _mm_and_ps(fscal,cutoff_mask); |
330 | |
331 | /* Calculate temporary vectorial force */ |
332 | tx = _mm_mul_ps(fscal,dx20); |
333 | ty = _mm_mul_ps(fscal,dy20); |
334 | tz = _mm_mul_ps(fscal,dz20); |
335 | |
336 | /* Update vectorial force */ |
337 | fix2 = _mm_add_ps(fix2,tx); |
338 | fiy2 = _mm_add_ps(fiy2,ty); |
339 | fiz2 = _mm_add_ps(fiz2,tz); |
340 | |
341 | fjx0 = _mm_add_ps(fjx0,tx); |
342 | fjy0 = _mm_add_ps(fjy0,ty); |
343 | fjz0 = _mm_add_ps(fjz0,tz); |
344 | |
345 | } |
346 | |
347 | fjptrA = f+j_coord_offsetA; |
348 | fjptrB = f+j_coord_offsetB; |
349 | fjptrC = f+j_coord_offsetC; |
350 | fjptrD = f+j_coord_offsetD; |
351 | |
352 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
353 | |
354 | /* Inner loop uses 108 flops */ |
355 | } |
356 | |
357 | if(jidx<j_index_end) |
358 | { |
359 | |
360 | /* Get j neighbor index, and coordinate index */ |
361 | jnrlistA = jjnr[jidx]; |
362 | jnrlistB = jjnr[jidx+1]; |
363 | jnrlistC = jjnr[jidx+2]; |
364 | jnrlistD = jjnr[jidx+3]; |
365 | /* Sign of each element will be negative for non-real atoms. |
366 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
367 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
368 | */ |
369 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
370 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
371 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
372 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
373 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
374 | j_coord_offsetA = DIM3*jnrA; |
375 | j_coord_offsetB = DIM3*jnrB; |
376 | j_coord_offsetC = DIM3*jnrC; |
377 | j_coord_offsetD = DIM3*jnrD; |
378 | |
379 | /* load j atom coordinates */ |
380 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
381 | x+j_coord_offsetC,x+j_coord_offsetD, |
382 | &jx0,&jy0,&jz0); |
383 | |
384 | /* Calculate displacement vector */ |
385 | dx00 = _mm_sub_ps(ix0,jx0); |
386 | dy00 = _mm_sub_ps(iy0,jy0); |
387 | dz00 = _mm_sub_ps(iz0,jz0); |
388 | dx10 = _mm_sub_ps(ix1,jx0); |
389 | dy10 = _mm_sub_ps(iy1,jy0); |
390 | dz10 = _mm_sub_ps(iz1,jz0); |
391 | dx20 = _mm_sub_ps(ix2,jx0); |
392 | dy20 = _mm_sub_ps(iy2,jy0); |
393 | dz20 = _mm_sub_ps(iz2,jz0); |
394 | |
395 | /* Calculate squared distance and things based on it */ |
396 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
397 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
398 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
399 | |
400 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
401 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
402 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
403 | |
404 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
405 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
406 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
407 | |
408 | /* Load parameters for j particles */ |
409 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
410 | charge+jnrC+0,charge+jnrD+0); |
411 | |
412 | fjx0 = _mm_setzero_ps(); |
413 | fjy0 = _mm_setzero_ps(); |
414 | fjz0 = _mm_setzero_ps(); |
415 | |
416 | /************************** |
417 | * CALCULATE INTERACTIONS * |
418 | **************************/ |
419 | |
420 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
421 | { |
422 | |
423 | /* Compute parameters for interactions between i and j atoms */ |
424 | qq00 = _mm_mul_ps(iq0,jq0); |
425 | |
426 | /* REACTION-FIELD ELECTROSTATICS */ |
427 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
428 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
429 | |
430 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
431 | |
432 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
433 | velec = _mm_and_ps(velec,cutoff_mask); |
434 | velec = _mm_andnot_ps(dummy_mask,velec); |
435 | velecsum = _mm_add_ps(velecsum,velec); |
436 | |
437 | fscal = felec; |
438 | |
439 | fscal = _mm_and_ps(fscal,cutoff_mask); |
440 | |
441 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
442 | |
443 | /* Calculate temporary vectorial force */ |
444 | tx = _mm_mul_ps(fscal,dx00); |
445 | ty = _mm_mul_ps(fscal,dy00); |
446 | tz = _mm_mul_ps(fscal,dz00); |
447 | |
448 | /* Update vectorial force */ |
449 | fix0 = _mm_add_ps(fix0,tx); |
450 | fiy0 = _mm_add_ps(fiy0,ty); |
451 | fiz0 = _mm_add_ps(fiz0,tz); |
452 | |
453 | fjx0 = _mm_add_ps(fjx0,tx); |
454 | fjy0 = _mm_add_ps(fjy0,ty); |
455 | fjz0 = _mm_add_ps(fjz0,tz); |
456 | |
457 | } |
458 | |
459 | /************************** |
460 | * CALCULATE INTERACTIONS * |
461 | **************************/ |
462 | |
463 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
464 | { |
465 | |
466 | /* Compute parameters for interactions between i and j atoms */ |
467 | qq10 = _mm_mul_ps(iq1,jq0); |
468 | |
469 | /* REACTION-FIELD ELECTROSTATICS */ |
470 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
471 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
472 | |
473 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
474 | |
475 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
476 | velec = _mm_and_ps(velec,cutoff_mask); |
477 | velec = _mm_andnot_ps(dummy_mask,velec); |
478 | velecsum = _mm_add_ps(velecsum,velec); |
479 | |
480 | fscal = felec; |
481 | |
482 | fscal = _mm_and_ps(fscal,cutoff_mask); |
483 | |
484 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
485 | |
486 | /* Calculate temporary vectorial force */ |
487 | tx = _mm_mul_ps(fscal,dx10); |
488 | ty = _mm_mul_ps(fscal,dy10); |
489 | tz = _mm_mul_ps(fscal,dz10); |
490 | |
491 | /* Update vectorial force */ |
492 | fix1 = _mm_add_ps(fix1,tx); |
493 | fiy1 = _mm_add_ps(fiy1,ty); |
494 | fiz1 = _mm_add_ps(fiz1,tz); |
495 | |
496 | fjx0 = _mm_add_ps(fjx0,tx); |
497 | fjy0 = _mm_add_ps(fjy0,ty); |
498 | fjz0 = _mm_add_ps(fjz0,tz); |
499 | |
500 | } |
501 | |
502 | /************************** |
503 | * CALCULATE INTERACTIONS * |
504 | **************************/ |
505 | |
506 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
507 | { |
508 | |
509 | /* Compute parameters for interactions between i and j atoms */ |
510 | qq20 = _mm_mul_ps(iq2,jq0); |
511 | |
512 | /* REACTION-FIELD ELECTROSTATICS */ |
513 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
514 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
515 | |
516 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
517 | |
518 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
519 | velec = _mm_and_ps(velec,cutoff_mask); |
520 | velec = _mm_andnot_ps(dummy_mask,velec); |
521 | velecsum = _mm_add_ps(velecsum,velec); |
522 | |
523 | fscal = felec; |
524 | |
525 | fscal = _mm_and_ps(fscal,cutoff_mask); |
526 | |
527 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
528 | |
529 | /* Calculate temporary vectorial force */ |
530 | tx = _mm_mul_ps(fscal,dx20); |
531 | ty = _mm_mul_ps(fscal,dy20); |
532 | tz = _mm_mul_ps(fscal,dz20); |
533 | |
534 | /* Update vectorial force */ |
535 | fix2 = _mm_add_ps(fix2,tx); |
536 | fiy2 = _mm_add_ps(fiy2,ty); |
537 | fiz2 = _mm_add_ps(fiz2,tz); |
538 | |
539 | fjx0 = _mm_add_ps(fjx0,tx); |
540 | fjy0 = _mm_add_ps(fjy0,ty); |
541 | fjz0 = _mm_add_ps(fjz0,tz); |
542 | |
543 | } |
544 | |
545 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
546 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
547 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
548 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
549 | |
550 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
551 | |
552 | /* Inner loop uses 108 flops */ |
553 | } |
554 | |
555 | /* End of innermost loop */ |
556 | |
557 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
558 | f+i_coord_offset,fshift+i_shift_offset); |
559 | |
560 | ggid = gid[iidx]; |
561 | /* Update potential energies */ |
562 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
563 | |
564 | /* Increment number of inner iterations */ |
565 | inneriter += j_index_end - j_index_start; |
566 | |
567 | /* Outer loop uses 19 flops */ |
568 | } |
569 | |
570 | /* Increment number of outer iterations */ |
571 | outeriter += nri; |
572 | |
573 | /* Update outer/inner flops */ |
574 | |
575 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*108)(nrnb)->n[eNR_NBKERNEL_ELEC_W3_VF] += outeriter*19 + inneriter *108; |
576 | } |
577 | /* |
578 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_sse4_1_single |
579 | * Electrostatics interaction: ReactionField |
580 | * VdW interaction: None |
581 | * Geometry: Water3-Particle |
582 | * Calculate force/pot: Force |
583 | */ |
584 | void |
585 | nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_sse4_1_single |
586 | (t_nblist * gmx_restrict nlist, |
587 | rvec * gmx_restrict xx, |
588 | rvec * gmx_restrict ff, |
589 | t_forcerec * gmx_restrict fr, |
590 | t_mdatoms * gmx_restrict mdatoms, |
591 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
592 | t_nrnb * gmx_restrict nrnb) |
593 | { |
594 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
595 | * just 0 for non-waters. |
596 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
597 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
598 | */ |
599 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
600 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
601 | int jnrA,jnrB,jnrC,jnrD; |
602 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
603 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
604 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
605 | real rcutoff_scalar; |
606 | real *shiftvec,*fshift,*x,*f; |
607 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
608 | real scratch[4*DIM3]; |
609 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
610 | int vdwioffset0; |
611 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
612 | int vdwioffset1; |
613 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
614 | int vdwioffset2; |
615 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
616 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
617 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
618 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
619 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
620 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
621 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
622 | real *charge; |
623 | __m128 dummy_mask,cutoff_mask; |
624 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
625 | __m128 one = _mm_set1_ps(1.0); |
626 | __m128 two = _mm_set1_ps(2.0); |
627 | x = xx[0]; |
628 | f = ff[0]; |
629 | |
630 | nri = nlist->nri; |
631 | iinr = nlist->iinr; |
632 | jindex = nlist->jindex; |
633 | jjnr = nlist->jjnr; |
634 | shiftidx = nlist->shift; |
635 | gid = nlist->gid; |
636 | shiftvec = fr->shift_vec[0]; |
637 | fshift = fr->fshift[0]; |
638 | facel = _mm_set1_ps(fr->epsfac); |
639 | charge = mdatoms->chargeA; |
640 | krf = _mm_set1_ps(fr->ic->k_rf); |
641 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
642 | crf = _mm_set1_ps(fr->ic->c_rf); |
643 | |
644 | /* Setup water-specific parameters */ |
645 | inr = nlist->iinr[0]; |
646 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
647 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
648 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
649 | |
650 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
651 | rcutoff_scalar = fr->rcoulomb; |
652 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
653 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
654 | |
655 | /* Avoid stupid compiler warnings */ |
656 | jnrA = jnrB = jnrC = jnrD = 0; |
657 | j_coord_offsetA = 0; |
658 | j_coord_offsetB = 0; |
659 | j_coord_offsetC = 0; |
Value stored to 'j_coord_offsetC' is never read | |
660 | j_coord_offsetD = 0; |
661 | |
662 | outeriter = 0; |
663 | inneriter = 0; |
664 | |
665 | for(iidx=0;iidx<4*DIM3;iidx++) |
666 | { |
667 | scratch[iidx] = 0.0; |
668 | } |
669 | |
670 | /* Start outer loop over neighborlists */ |
671 | for(iidx=0; iidx<nri; iidx++) |
672 | { |
673 | /* Load shift vector for this list */ |
674 | i_shift_offset = DIM3*shiftidx[iidx]; |
675 | |
676 | /* Load limits for loop over neighbors */ |
677 | j_index_start = jindex[iidx]; |
678 | j_index_end = jindex[iidx+1]; |
679 | |
680 | /* Get outer coordinate index */ |
681 | inr = iinr[iidx]; |
682 | i_coord_offset = DIM3*inr; |
683 | |
684 | /* Load i particle coords and add shift vector */ |
685 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
686 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
687 | |
688 | fix0 = _mm_setzero_ps(); |
689 | fiy0 = _mm_setzero_ps(); |
690 | fiz0 = _mm_setzero_ps(); |
691 | fix1 = _mm_setzero_ps(); |
692 | fiy1 = _mm_setzero_ps(); |
693 | fiz1 = _mm_setzero_ps(); |
694 | fix2 = _mm_setzero_ps(); |
695 | fiy2 = _mm_setzero_ps(); |
696 | fiz2 = _mm_setzero_ps(); |
697 | |
698 | /* Start inner kernel loop */ |
699 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
700 | { |
701 | |
702 | /* Get j neighbor index, and coordinate index */ |
703 | jnrA = jjnr[jidx]; |
704 | jnrB = jjnr[jidx+1]; |
705 | jnrC = jjnr[jidx+2]; |
706 | jnrD = jjnr[jidx+3]; |
707 | j_coord_offsetA = DIM3*jnrA; |
708 | j_coord_offsetB = DIM3*jnrB; |
709 | j_coord_offsetC = DIM3*jnrC; |
710 | j_coord_offsetD = DIM3*jnrD; |
711 | |
712 | /* load j atom coordinates */ |
713 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
714 | x+j_coord_offsetC,x+j_coord_offsetD, |
715 | &jx0,&jy0,&jz0); |
716 | |
717 | /* Calculate displacement vector */ |
718 | dx00 = _mm_sub_ps(ix0,jx0); |
719 | dy00 = _mm_sub_ps(iy0,jy0); |
720 | dz00 = _mm_sub_ps(iz0,jz0); |
721 | dx10 = _mm_sub_ps(ix1,jx0); |
722 | dy10 = _mm_sub_ps(iy1,jy0); |
723 | dz10 = _mm_sub_ps(iz1,jz0); |
724 | dx20 = _mm_sub_ps(ix2,jx0); |
725 | dy20 = _mm_sub_ps(iy2,jy0); |
726 | dz20 = _mm_sub_ps(iz2,jz0); |
727 | |
728 | /* Calculate squared distance and things based on it */ |
729 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
730 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
731 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
732 | |
733 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
734 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
735 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
736 | |
737 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
738 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
739 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
740 | |
741 | /* Load parameters for j particles */ |
742 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
743 | charge+jnrC+0,charge+jnrD+0); |
744 | |
745 | fjx0 = _mm_setzero_ps(); |
746 | fjy0 = _mm_setzero_ps(); |
747 | fjz0 = _mm_setzero_ps(); |
748 | |
749 | /************************** |
750 | * CALCULATE INTERACTIONS * |
751 | **************************/ |
752 | |
753 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
754 | { |
755 | |
756 | /* Compute parameters for interactions between i and j atoms */ |
757 | qq00 = _mm_mul_ps(iq0,jq0); |
758 | |
759 | /* REACTION-FIELD ELECTROSTATICS */ |
760 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
761 | |
762 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
763 | |
764 | fscal = felec; |
765 | |
766 | fscal = _mm_and_ps(fscal,cutoff_mask); |
767 | |
768 | /* Calculate temporary vectorial force */ |
769 | tx = _mm_mul_ps(fscal,dx00); |
770 | ty = _mm_mul_ps(fscal,dy00); |
771 | tz = _mm_mul_ps(fscal,dz00); |
772 | |
773 | /* Update vectorial force */ |
774 | fix0 = _mm_add_ps(fix0,tx); |
775 | fiy0 = _mm_add_ps(fiy0,ty); |
776 | fiz0 = _mm_add_ps(fiz0,tz); |
777 | |
778 | fjx0 = _mm_add_ps(fjx0,tx); |
779 | fjy0 = _mm_add_ps(fjy0,ty); |
780 | fjz0 = _mm_add_ps(fjz0,tz); |
781 | |
782 | } |
783 | |
784 | /************************** |
785 | * CALCULATE INTERACTIONS * |
786 | **************************/ |
787 | |
788 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
789 | { |
790 | |
791 | /* Compute parameters for interactions between i and j atoms */ |
792 | qq10 = _mm_mul_ps(iq1,jq0); |
793 | |
794 | /* REACTION-FIELD ELECTROSTATICS */ |
795 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
796 | |
797 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
798 | |
799 | fscal = felec; |
800 | |
801 | fscal = _mm_and_ps(fscal,cutoff_mask); |
802 | |
803 | /* Calculate temporary vectorial force */ |
804 | tx = _mm_mul_ps(fscal,dx10); |
805 | ty = _mm_mul_ps(fscal,dy10); |
806 | tz = _mm_mul_ps(fscal,dz10); |
807 | |
808 | /* Update vectorial force */ |
809 | fix1 = _mm_add_ps(fix1,tx); |
810 | fiy1 = _mm_add_ps(fiy1,ty); |
811 | fiz1 = _mm_add_ps(fiz1,tz); |
812 | |
813 | fjx0 = _mm_add_ps(fjx0,tx); |
814 | fjy0 = _mm_add_ps(fjy0,ty); |
815 | fjz0 = _mm_add_ps(fjz0,tz); |
816 | |
817 | } |
818 | |
819 | /************************** |
820 | * CALCULATE INTERACTIONS * |
821 | **************************/ |
822 | |
823 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
824 | { |
825 | |
826 | /* Compute parameters for interactions between i and j atoms */ |
827 | qq20 = _mm_mul_ps(iq2,jq0); |
828 | |
829 | /* REACTION-FIELD ELECTROSTATICS */ |
830 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
831 | |
832 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
833 | |
834 | fscal = felec; |
835 | |
836 | fscal = _mm_and_ps(fscal,cutoff_mask); |
837 | |
838 | /* Calculate temporary vectorial force */ |
839 | tx = _mm_mul_ps(fscal,dx20); |
840 | ty = _mm_mul_ps(fscal,dy20); |
841 | tz = _mm_mul_ps(fscal,dz20); |
842 | |
843 | /* Update vectorial force */ |
844 | fix2 = _mm_add_ps(fix2,tx); |
845 | fiy2 = _mm_add_ps(fiy2,ty); |
846 | fiz2 = _mm_add_ps(fiz2,tz); |
847 | |
848 | fjx0 = _mm_add_ps(fjx0,tx); |
849 | fjy0 = _mm_add_ps(fjy0,ty); |
850 | fjz0 = _mm_add_ps(fjz0,tz); |
851 | |
852 | } |
853 | |
854 | fjptrA = f+j_coord_offsetA; |
855 | fjptrB = f+j_coord_offsetB; |
856 | fjptrC = f+j_coord_offsetC; |
857 | fjptrD = f+j_coord_offsetD; |
858 | |
859 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
860 | |
861 | /* Inner loop uses 90 flops */ |
862 | } |
863 | |
864 | if(jidx<j_index_end) |
865 | { |
866 | |
867 | /* Get j neighbor index, and coordinate index */ |
868 | jnrlistA = jjnr[jidx]; |
869 | jnrlistB = jjnr[jidx+1]; |
870 | jnrlistC = jjnr[jidx+2]; |
871 | jnrlistD = jjnr[jidx+3]; |
872 | /* Sign of each element will be negative for non-real atoms. |
873 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
874 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
875 | */ |
876 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
877 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
878 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
879 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
880 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
881 | j_coord_offsetA = DIM3*jnrA; |
882 | j_coord_offsetB = DIM3*jnrB; |
883 | j_coord_offsetC = DIM3*jnrC; |
884 | j_coord_offsetD = DIM3*jnrD; |
885 | |
886 | /* load j atom coordinates */ |
887 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
888 | x+j_coord_offsetC,x+j_coord_offsetD, |
889 | &jx0,&jy0,&jz0); |
890 | |
891 | /* Calculate displacement vector */ |
892 | dx00 = _mm_sub_ps(ix0,jx0); |
893 | dy00 = _mm_sub_ps(iy0,jy0); |
894 | dz00 = _mm_sub_ps(iz0,jz0); |
895 | dx10 = _mm_sub_ps(ix1,jx0); |
896 | dy10 = _mm_sub_ps(iy1,jy0); |
897 | dz10 = _mm_sub_ps(iz1,jz0); |
898 | dx20 = _mm_sub_ps(ix2,jx0); |
899 | dy20 = _mm_sub_ps(iy2,jy0); |
900 | dz20 = _mm_sub_ps(iz2,jz0); |
901 | |
902 | /* Calculate squared distance and things based on it */ |
903 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
904 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
905 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
906 | |
907 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
908 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
909 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
910 | |
911 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
912 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
913 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
914 | |
915 | /* Load parameters for j particles */ |
916 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
917 | charge+jnrC+0,charge+jnrD+0); |
918 | |
919 | fjx0 = _mm_setzero_ps(); |
920 | fjy0 = _mm_setzero_ps(); |
921 | fjz0 = _mm_setzero_ps(); |
922 | |
923 | /************************** |
924 | * CALCULATE INTERACTIONS * |
925 | **************************/ |
926 | |
927 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
928 | { |
929 | |
930 | /* Compute parameters for interactions between i and j atoms */ |
931 | qq00 = _mm_mul_ps(iq0,jq0); |
932 | |
933 | /* REACTION-FIELD ELECTROSTATICS */ |
934 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
935 | |
936 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
937 | |
938 | fscal = felec; |
939 | |
940 | fscal = _mm_and_ps(fscal,cutoff_mask); |
941 | |
942 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
943 | |
944 | /* Calculate temporary vectorial force */ |
945 | tx = _mm_mul_ps(fscal,dx00); |
946 | ty = _mm_mul_ps(fscal,dy00); |
947 | tz = _mm_mul_ps(fscal,dz00); |
948 | |
949 | /* Update vectorial force */ |
950 | fix0 = _mm_add_ps(fix0,tx); |
951 | fiy0 = _mm_add_ps(fiy0,ty); |
952 | fiz0 = _mm_add_ps(fiz0,tz); |
953 | |
954 | fjx0 = _mm_add_ps(fjx0,tx); |
955 | fjy0 = _mm_add_ps(fjy0,ty); |
956 | fjz0 = _mm_add_ps(fjz0,tz); |
957 | |
958 | } |
959 | |
960 | /************************** |
961 | * CALCULATE INTERACTIONS * |
962 | **************************/ |
963 | |
964 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
965 | { |
966 | |
967 | /* Compute parameters for interactions between i and j atoms */ |
968 | qq10 = _mm_mul_ps(iq1,jq0); |
969 | |
970 | /* REACTION-FIELD ELECTROSTATICS */ |
971 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
972 | |
973 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
974 | |
975 | fscal = felec; |
976 | |
977 | fscal = _mm_and_ps(fscal,cutoff_mask); |
978 | |
979 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
980 | |
981 | /* Calculate temporary vectorial force */ |
982 | tx = _mm_mul_ps(fscal,dx10); |
983 | ty = _mm_mul_ps(fscal,dy10); |
984 | tz = _mm_mul_ps(fscal,dz10); |
985 | |
986 | /* Update vectorial force */ |
987 | fix1 = _mm_add_ps(fix1,tx); |
988 | fiy1 = _mm_add_ps(fiy1,ty); |
989 | fiz1 = _mm_add_ps(fiz1,tz); |
990 | |
991 | fjx0 = _mm_add_ps(fjx0,tx); |
992 | fjy0 = _mm_add_ps(fjy0,ty); |
993 | fjz0 = _mm_add_ps(fjz0,tz); |
994 | |
995 | } |
996 | |
997 | /************************** |
998 | * CALCULATE INTERACTIONS * |
999 | **************************/ |
1000 | |
1001 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1002 | { |
1003 | |
1004 | /* Compute parameters for interactions between i and j atoms */ |
1005 | qq20 = _mm_mul_ps(iq2,jq0); |
1006 | |
1007 | /* REACTION-FIELD ELECTROSTATICS */ |
1008 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
1009 | |
1010 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1011 | |
1012 | fscal = felec; |
1013 | |
1014 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1015 | |
1016 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1017 | |
1018 | /* Calculate temporary vectorial force */ |
1019 | tx = _mm_mul_ps(fscal,dx20); |
1020 | ty = _mm_mul_ps(fscal,dy20); |
1021 | tz = _mm_mul_ps(fscal,dz20); |
1022 | |
1023 | /* Update vectorial force */ |
1024 | fix2 = _mm_add_ps(fix2,tx); |
1025 | fiy2 = _mm_add_ps(fiy2,ty); |
1026 | fiz2 = _mm_add_ps(fiz2,tz); |
1027 | |
1028 | fjx0 = _mm_add_ps(fjx0,tx); |
1029 | fjy0 = _mm_add_ps(fjy0,ty); |
1030 | fjz0 = _mm_add_ps(fjz0,tz); |
1031 | |
1032 | } |
1033 | |
1034 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1035 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1036 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1037 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1038 | |
1039 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1040 | |
1041 | /* Inner loop uses 90 flops */ |
1042 | } |
1043 | |
1044 | /* End of innermost loop */ |
1045 | |
1046 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1047 | f+i_coord_offset,fshift+i_shift_offset); |
1048 | |
1049 | /* Increment number of inner iterations */ |
1050 | inneriter += j_index_end - j_index_start; |
1051 | |
1052 | /* Outer loop uses 18 flops */ |
1053 | } |
1054 | |
1055 | /* Increment number of outer iterations */ |
1056 | outeriter += nri; |
1057 | |
1058 | /* Update outer/inner flops */ |
1059 | |
1060 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*90)(nrnb)->n[eNR_NBKERNEL_ELEC_W3_F] += outeriter*18 + inneriter *90; |
1061 | } |