File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_sse4_1_single.c |
Location: | line 148, column 5 |
Description: | Value stored to 'j_coord_offsetD' 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_VdwLJSh_GeomW3P1_VF_sse4_1_single |
54 | * Electrostatics interaction: ReactionField |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Water3-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecRFCut_VdwLJSh_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 | __m128 dummy_mask,cutoff_mask; |
105 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
106 | __m128 one = _mm_set1_ps(1.0); |
107 | __m128 two = _mm_set1_ps(2.0); |
108 | x = xx[0]; |
109 | f = ff[0]; |
110 | |
111 | nri = nlist->nri; |
112 | iinr = nlist->iinr; |
113 | jindex = nlist->jindex; |
114 | jjnr = nlist->jjnr; |
115 | shiftidx = nlist->shift; |
116 | gid = nlist->gid; |
117 | shiftvec = fr->shift_vec[0]; |
118 | fshift = fr->fshift[0]; |
119 | facel = _mm_set1_ps(fr->epsfac); |
120 | charge = mdatoms->chargeA; |
121 | krf = _mm_set1_ps(fr->ic->k_rf); |
122 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
123 | crf = _mm_set1_ps(fr->ic->c_rf); |
124 | nvdwtype = fr->ntype; |
125 | vdwparam = fr->nbfp; |
126 | vdwtype = mdatoms->typeA; |
127 | |
128 | /* Setup water-specific parameters */ |
129 | inr = nlist->iinr[0]; |
130 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
131 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
132 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
133 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
134 | |
135 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
136 | rcutoff_scalar = fr->rcoulomb; |
137 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
138 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
139 | |
140 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
141 | rvdw = _mm_set1_ps(fr->rvdw); |
142 | |
143 | /* Avoid stupid compiler warnings */ |
144 | jnrA = jnrB = jnrC = jnrD = 0; |
145 | j_coord_offsetA = 0; |
146 | j_coord_offsetB = 0; |
147 | j_coord_offsetC = 0; |
148 | j_coord_offsetD = 0; |
Value stored to 'j_coord_offsetD' is never read | |
149 | |
150 | outeriter = 0; |
151 | inneriter = 0; |
152 | |
153 | for(iidx=0;iidx<4*DIM3;iidx++) |
154 | { |
155 | scratch[iidx] = 0.0; |
156 | } |
157 | |
158 | /* Start outer loop over neighborlists */ |
159 | for(iidx=0; iidx<nri; iidx++) |
160 | { |
161 | /* Load shift vector for this list */ |
162 | i_shift_offset = DIM3*shiftidx[iidx]; |
163 | |
164 | /* Load limits for loop over neighbors */ |
165 | j_index_start = jindex[iidx]; |
166 | j_index_end = jindex[iidx+1]; |
167 | |
168 | /* Get outer coordinate index */ |
169 | inr = iinr[iidx]; |
170 | i_coord_offset = DIM3*inr; |
171 | |
172 | /* Load i particle coords and add shift vector */ |
173 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
174 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
175 | |
176 | fix0 = _mm_setzero_ps(); |
177 | fiy0 = _mm_setzero_ps(); |
178 | fiz0 = _mm_setzero_ps(); |
179 | fix1 = _mm_setzero_ps(); |
180 | fiy1 = _mm_setzero_ps(); |
181 | fiz1 = _mm_setzero_ps(); |
182 | fix2 = _mm_setzero_ps(); |
183 | fiy2 = _mm_setzero_ps(); |
184 | fiz2 = _mm_setzero_ps(); |
185 | |
186 | /* Reset potential sums */ |
187 | velecsum = _mm_setzero_ps(); |
188 | vvdwsum = _mm_setzero_ps(); |
189 | |
190 | /* Start inner kernel loop */ |
191 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
192 | { |
193 | |
194 | /* Get j neighbor index, and coordinate index */ |
195 | jnrA = jjnr[jidx]; |
196 | jnrB = jjnr[jidx+1]; |
197 | jnrC = jjnr[jidx+2]; |
198 | jnrD = jjnr[jidx+3]; |
199 | j_coord_offsetA = DIM3*jnrA; |
200 | j_coord_offsetB = DIM3*jnrB; |
201 | j_coord_offsetC = DIM3*jnrC; |
202 | j_coord_offsetD = DIM3*jnrD; |
203 | |
204 | /* load j atom coordinates */ |
205 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
206 | x+j_coord_offsetC,x+j_coord_offsetD, |
207 | &jx0,&jy0,&jz0); |
208 | |
209 | /* Calculate displacement vector */ |
210 | dx00 = _mm_sub_ps(ix0,jx0); |
211 | dy00 = _mm_sub_ps(iy0,jy0); |
212 | dz00 = _mm_sub_ps(iz0,jz0); |
213 | dx10 = _mm_sub_ps(ix1,jx0); |
214 | dy10 = _mm_sub_ps(iy1,jy0); |
215 | dz10 = _mm_sub_ps(iz1,jz0); |
216 | dx20 = _mm_sub_ps(ix2,jx0); |
217 | dy20 = _mm_sub_ps(iy2,jy0); |
218 | dz20 = _mm_sub_ps(iz2,jz0); |
219 | |
220 | /* Calculate squared distance and things based on it */ |
221 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
222 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
223 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
224 | |
225 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
226 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
227 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
228 | |
229 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
230 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
231 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
232 | |
233 | /* Load parameters for j particles */ |
234 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
235 | charge+jnrC+0,charge+jnrD+0); |
236 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
237 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
238 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
239 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
240 | |
241 | fjx0 = _mm_setzero_ps(); |
242 | fjy0 = _mm_setzero_ps(); |
243 | fjz0 = _mm_setzero_ps(); |
244 | |
245 | /************************** |
246 | * CALCULATE INTERACTIONS * |
247 | **************************/ |
248 | |
249 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
250 | { |
251 | |
252 | /* Compute parameters for interactions between i and j atoms */ |
253 | qq00 = _mm_mul_ps(iq0,jq0); |
254 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
255 | vdwparam+vdwioffset0+vdwjidx0B, |
256 | vdwparam+vdwioffset0+vdwjidx0C, |
257 | vdwparam+vdwioffset0+vdwjidx0D, |
258 | &c6_00,&c12_00); |
259 | |
260 | /* REACTION-FIELD ELECTROSTATICS */ |
261 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
262 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
263 | |
264 | /* LENNARD-JONES DISPERSION/REPULSION */ |
265 | |
266 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
267 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
268 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
269 | vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) , |
270 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
271 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
272 | |
273 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
274 | |
275 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
276 | velec = _mm_and_ps(velec,cutoff_mask); |
277 | velecsum = _mm_add_ps(velecsum,velec); |
278 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
279 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
280 | |
281 | fscal = _mm_add_ps(felec,fvdw); |
282 | |
283 | fscal = _mm_and_ps(fscal,cutoff_mask); |
284 | |
285 | /* Calculate temporary vectorial force */ |
286 | tx = _mm_mul_ps(fscal,dx00); |
287 | ty = _mm_mul_ps(fscal,dy00); |
288 | tz = _mm_mul_ps(fscal,dz00); |
289 | |
290 | /* Update vectorial force */ |
291 | fix0 = _mm_add_ps(fix0,tx); |
292 | fiy0 = _mm_add_ps(fiy0,ty); |
293 | fiz0 = _mm_add_ps(fiz0,tz); |
294 | |
295 | fjx0 = _mm_add_ps(fjx0,tx); |
296 | fjy0 = _mm_add_ps(fjy0,ty); |
297 | fjz0 = _mm_add_ps(fjz0,tz); |
298 | |
299 | } |
300 | |
301 | /************************** |
302 | * CALCULATE INTERACTIONS * |
303 | **************************/ |
304 | |
305 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
306 | { |
307 | |
308 | /* Compute parameters for interactions between i and j atoms */ |
309 | qq10 = _mm_mul_ps(iq1,jq0); |
310 | |
311 | /* REACTION-FIELD ELECTROSTATICS */ |
312 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
313 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
314 | |
315 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
316 | |
317 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
318 | velec = _mm_and_ps(velec,cutoff_mask); |
319 | velecsum = _mm_add_ps(velecsum,velec); |
320 | |
321 | fscal = felec; |
322 | |
323 | fscal = _mm_and_ps(fscal,cutoff_mask); |
324 | |
325 | /* Calculate temporary vectorial force */ |
326 | tx = _mm_mul_ps(fscal,dx10); |
327 | ty = _mm_mul_ps(fscal,dy10); |
328 | tz = _mm_mul_ps(fscal,dz10); |
329 | |
330 | /* Update vectorial force */ |
331 | fix1 = _mm_add_ps(fix1,tx); |
332 | fiy1 = _mm_add_ps(fiy1,ty); |
333 | fiz1 = _mm_add_ps(fiz1,tz); |
334 | |
335 | fjx0 = _mm_add_ps(fjx0,tx); |
336 | fjy0 = _mm_add_ps(fjy0,ty); |
337 | fjz0 = _mm_add_ps(fjz0,tz); |
338 | |
339 | } |
340 | |
341 | /************************** |
342 | * CALCULATE INTERACTIONS * |
343 | **************************/ |
344 | |
345 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
346 | { |
347 | |
348 | /* Compute parameters for interactions between i and j atoms */ |
349 | qq20 = _mm_mul_ps(iq2,jq0); |
350 | |
351 | /* REACTION-FIELD ELECTROSTATICS */ |
352 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
353 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
354 | |
355 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
356 | |
357 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
358 | velec = _mm_and_ps(velec,cutoff_mask); |
359 | velecsum = _mm_add_ps(velecsum,velec); |
360 | |
361 | fscal = felec; |
362 | |
363 | fscal = _mm_and_ps(fscal,cutoff_mask); |
364 | |
365 | /* Calculate temporary vectorial force */ |
366 | tx = _mm_mul_ps(fscal,dx20); |
367 | ty = _mm_mul_ps(fscal,dy20); |
368 | tz = _mm_mul_ps(fscal,dz20); |
369 | |
370 | /* Update vectorial force */ |
371 | fix2 = _mm_add_ps(fix2,tx); |
372 | fiy2 = _mm_add_ps(fiy2,ty); |
373 | fiz2 = _mm_add_ps(fiz2,tz); |
374 | |
375 | fjx0 = _mm_add_ps(fjx0,tx); |
376 | fjy0 = _mm_add_ps(fjy0,ty); |
377 | fjz0 = _mm_add_ps(fjz0,tz); |
378 | |
379 | } |
380 | |
381 | fjptrA = f+j_coord_offsetA; |
382 | fjptrB = f+j_coord_offsetB; |
383 | fjptrC = f+j_coord_offsetC; |
384 | fjptrD = f+j_coord_offsetD; |
385 | |
386 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
387 | |
388 | /* Inner loop uses 126 flops */ |
389 | } |
390 | |
391 | if(jidx<j_index_end) |
392 | { |
393 | |
394 | /* Get j neighbor index, and coordinate index */ |
395 | jnrlistA = jjnr[jidx]; |
396 | jnrlistB = jjnr[jidx+1]; |
397 | jnrlistC = jjnr[jidx+2]; |
398 | jnrlistD = jjnr[jidx+3]; |
399 | /* Sign of each element will be negative for non-real atoms. |
400 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
401 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
402 | */ |
403 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
404 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
405 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
406 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
407 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
408 | j_coord_offsetA = DIM3*jnrA; |
409 | j_coord_offsetB = DIM3*jnrB; |
410 | j_coord_offsetC = DIM3*jnrC; |
411 | j_coord_offsetD = DIM3*jnrD; |
412 | |
413 | /* load j atom coordinates */ |
414 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
415 | x+j_coord_offsetC,x+j_coord_offsetD, |
416 | &jx0,&jy0,&jz0); |
417 | |
418 | /* Calculate displacement vector */ |
419 | dx00 = _mm_sub_ps(ix0,jx0); |
420 | dy00 = _mm_sub_ps(iy0,jy0); |
421 | dz00 = _mm_sub_ps(iz0,jz0); |
422 | dx10 = _mm_sub_ps(ix1,jx0); |
423 | dy10 = _mm_sub_ps(iy1,jy0); |
424 | dz10 = _mm_sub_ps(iz1,jz0); |
425 | dx20 = _mm_sub_ps(ix2,jx0); |
426 | dy20 = _mm_sub_ps(iy2,jy0); |
427 | dz20 = _mm_sub_ps(iz2,jz0); |
428 | |
429 | /* Calculate squared distance and things based on it */ |
430 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
431 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
432 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
433 | |
434 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
435 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
436 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
437 | |
438 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
439 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
440 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
441 | |
442 | /* Load parameters for j particles */ |
443 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
444 | charge+jnrC+0,charge+jnrD+0); |
445 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
446 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
447 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
448 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
449 | |
450 | fjx0 = _mm_setzero_ps(); |
451 | fjy0 = _mm_setzero_ps(); |
452 | fjz0 = _mm_setzero_ps(); |
453 | |
454 | /************************** |
455 | * CALCULATE INTERACTIONS * |
456 | **************************/ |
457 | |
458 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
459 | { |
460 | |
461 | /* Compute parameters for interactions between i and j atoms */ |
462 | qq00 = _mm_mul_ps(iq0,jq0); |
463 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
464 | vdwparam+vdwioffset0+vdwjidx0B, |
465 | vdwparam+vdwioffset0+vdwjidx0C, |
466 | vdwparam+vdwioffset0+vdwjidx0D, |
467 | &c6_00,&c12_00); |
468 | |
469 | /* REACTION-FIELD ELECTROSTATICS */ |
470 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
471 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
472 | |
473 | /* LENNARD-JONES DISPERSION/REPULSION */ |
474 | |
475 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
476 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
477 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
478 | vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) , |
479 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
480 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
481 | |
482 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
483 | |
484 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
485 | velec = _mm_and_ps(velec,cutoff_mask); |
486 | velec = _mm_andnot_ps(dummy_mask,velec); |
487 | velecsum = _mm_add_ps(velecsum,velec); |
488 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
489 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
490 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
491 | |
492 | fscal = _mm_add_ps(felec,fvdw); |
493 | |
494 | fscal = _mm_and_ps(fscal,cutoff_mask); |
495 | |
496 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
497 | |
498 | /* Calculate temporary vectorial force */ |
499 | tx = _mm_mul_ps(fscal,dx00); |
500 | ty = _mm_mul_ps(fscal,dy00); |
501 | tz = _mm_mul_ps(fscal,dz00); |
502 | |
503 | /* Update vectorial force */ |
504 | fix0 = _mm_add_ps(fix0,tx); |
505 | fiy0 = _mm_add_ps(fiy0,ty); |
506 | fiz0 = _mm_add_ps(fiz0,tz); |
507 | |
508 | fjx0 = _mm_add_ps(fjx0,tx); |
509 | fjy0 = _mm_add_ps(fjy0,ty); |
510 | fjz0 = _mm_add_ps(fjz0,tz); |
511 | |
512 | } |
513 | |
514 | /************************** |
515 | * CALCULATE INTERACTIONS * |
516 | **************************/ |
517 | |
518 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
519 | { |
520 | |
521 | /* Compute parameters for interactions between i and j atoms */ |
522 | qq10 = _mm_mul_ps(iq1,jq0); |
523 | |
524 | /* REACTION-FIELD ELECTROSTATICS */ |
525 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
526 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
527 | |
528 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
529 | |
530 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
531 | velec = _mm_and_ps(velec,cutoff_mask); |
532 | velec = _mm_andnot_ps(dummy_mask,velec); |
533 | velecsum = _mm_add_ps(velecsum,velec); |
534 | |
535 | fscal = felec; |
536 | |
537 | fscal = _mm_and_ps(fscal,cutoff_mask); |
538 | |
539 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
540 | |
541 | /* Calculate temporary vectorial force */ |
542 | tx = _mm_mul_ps(fscal,dx10); |
543 | ty = _mm_mul_ps(fscal,dy10); |
544 | tz = _mm_mul_ps(fscal,dz10); |
545 | |
546 | /* Update vectorial force */ |
547 | fix1 = _mm_add_ps(fix1,tx); |
548 | fiy1 = _mm_add_ps(fiy1,ty); |
549 | fiz1 = _mm_add_ps(fiz1,tz); |
550 | |
551 | fjx0 = _mm_add_ps(fjx0,tx); |
552 | fjy0 = _mm_add_ps(fjy0,ty); |
553 | fjz0 = _mm_add_ps(fjz0,tz); |
554 | |
555 | } |
556 | |
557 | /************************** |
558 | * CALCULATE INTERACTIONS * |
559 | **************************/ |
560 | |
561 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
562 | { |
563 | |
564 | /* Compute parameters for interactions between i and j atoms */ |
565 | qq20 = _mm_mul_ps(iq2,jq0); |
566 | |
567 | /* REACTION-FIELD ELECTROSTATICS */ |
568 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
569 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
570 | |
571 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
572 | |
573 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
574 | velec = _mm_and_ps(velec,cutoff_mask); |
575 | velec = _mm_andnot_ps(dummy_mask,velec); |
576 | velecsum = _mm_add_ps(velecsum,velec); |
577 | |
578 | fscal = felec; |
579 | |
580 | fscal = _mm_and_ps(fscal,cutoff_mask); |
581 | |
582 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
583 | |
584 | /* Calculate temporary vectorial force */ |
585 | tx = _mm_mul_ps(fscal,dx20); |
586 | ty = _mm_mul_ps(fscal,dy20); |
587 | tz = _mm_mul_ps(fscal,dz20); |
588 | |
589 | /* Update vectorial force */ |
590 | fix2 = _mm_add_ps(fix2,tx); |
591 | fiy2 = _mm_add_ps(fiy2,ty); |
592 | fiz2 = _mm_add_ps(fiz2,tz); |
593 | |
594 | fjx0 = _mm_add_ps(fjx0,tx); |
595 | fjy0 = _mm_add_ps(fjy0,ty); |
596 | fjz0 = _mm_add_ps(fjz0,tz); |
597 | |
598 | } |
599 | |
600 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
601 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
602 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
603 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
604 | |
605 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
606 | |
607 | /* Inner loop uses 126 flops */ |
608 | } |
609 | |
610 | /* End of innermost loop */ |
611 | |
612 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
613 | f+i_coord_offset,fshift+i_shift_offset); |
614 | |
615 | ggid = gid[iidx]; |
616 | /* Update potential energies */ |
617 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
618 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
619 | |
620 | /* Increment number of inner iterations */ |
621 | inneriter += j_index_end - j_index_start; |
622 | |
623 | /* Outer loop uses 20 flops */ |
624 | } |
625 | |
626 | /* Increment number of outer iterations */ |
627 | outeriter += nri; |
628 | |
629 | /* Update outer/inner flops */ |
630 | |
631 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*126)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_VF] += outeriter*20 + inneriter *126; |
632 | } |
633 | /* |
634 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_sse4_1_single |
635 | * Electrostatics interaction: ReactionField |
636 | * VdW interaction: LennardJones |
637 | * Geometry: Water3-Particle |
638 | * Calculate force/pot: Force |
639 | */ |
640 | void |
641 | nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_sse4_1_single |
642 | (t_nblist * gmx_restrict nlist, |
643 | rvec * gmx_restrict xx, |
644 | rvec * gmx_restrict ff, |
645 | t_forcerec * gmx_restrict fr, |
646 | t_mdatoms * gmx_restrict mdatoms, |
647 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
648 | t_nrnb * gmx_restrict nrnb) |
649 | { |
650 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
651 | * just 0 for non-waters. |
652 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
653 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
654 | */ |
655 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
656 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
657 | int jnrA,jnrB,jnrC,jnrD; |
658 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
659 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
660 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
661 | real rcutoff_scalar; |
662 | real *shiftvec,*fshift,*x,*f; |
663 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
664 | real scratch[4*DIM3]; |
665 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
666 | int vdwioffset0; |
667 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
668 | int vdwioffset1; |
669 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
670 | int vdwioffset2; |
671 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
672 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
673 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
674 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
675 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
676 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
677 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
678 | real *charge; |
679 | int nvdwtype; |
680 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
681 | int *vdwtype; |
682 | real *vdwparam; |
683 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
684 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
685 | __m128 dummy_mask,cutoff_mask; |
686 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
687 | __m128 one = _mm_set1_ps(1.0); |
688 | __m128 two = _mm_set1_ps(2.0); |
689 | x = xx[0]; |
690 | f = ff[0]; |
691 | |
692 | nri = nlist->nri; |
693 | iinr = nlist->iinr; |
694 | jindex = nlist->jindex; |
695 | jjnr = nlist->jjnr; |
696 | shiftidx = nlist->shift; |
697 | gid = nlist->gid; |
698 | shiftvec = fr->shift_vec[0]; |
699 | fshift = fr->fshift[0]; |
700 | facel = _mm_set1_ps(fr->epsfac); |
701 | charge = mdatoms->chargeA; |
702 | krf = _mm_set1_ps(fr->ic->k_rf); |
703 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
704 | crf = _mm_set1_ps(fr->ic->c_rf); |
705 | nvdwtype = fr->ntype; |
706 | vdwparam = fr->nbfp; |
707 | vdwtype = mdatoms->typeA; |
708 | |
709 | /* Setup water-specific parameters */ |
710 | inr = nlist->iinr[0]; |
711 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
712 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
713 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
714 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
715 | |
716 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
717 | rcutoff_scalar = fr->rcoulomb; |
718 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
719 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
720 | |
721 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
722 | rvdw = _mm_set1_ps(fr->rvdw); |
723 | |
724 | /* Avoid stupid compiler warnings */ |
725 | jnrA = jnrB = jnrC = jnrD = 0; |
726 | j_coord_offsetA = 0; |
727 | j_coord_offsetB = 0; |
728 | j_coord_offsetC = 0; |
729 | j_coord_offsetD = 0; |
730 | |
731 | outeriter = 0; |
732 | inneriter = 0; |
733 | |
734 | for(iidx=0;iidx<4*DIM3;iidx++) |
735 | { |
736 | scratch[iidx] = 0.0; |
737 | } |
738 | |
739 | /* Start outer loop over neighborlists */ |
740 | for(iidx=0; iidx<nri; iidx++) |
741 | { |
742 | /* Load shift vector for this list */ |
743 | i_shift_offset = DIM3*shiftidx[iidx]; |
744 | |
745 | /* Load limits for loop over neighbors */ |
746 | j_index_start = jindex[iidx]; |
747 | j_index_end = jindex[iidx+1]; |
748 | |
749 | /* Get outer coordinate index */ |
750 | inr = iinr[iidx]; |
751 | i_coord_offset = DIM3*inr; |
752 | |
753 | /* Load i particle coords and add shift vector */ |
754 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
755 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
756 | |
757 | fix0 = _mm_setzero_ps(); |
758 | fiy0 = _mm_setzero_ps(); |
759 | fiz0 = _mm_setzero_ps(); |
760 | fix1 = _mm_setzero_ps(); |
761 | fiy1 = _mm_setzero_ps(); |
762 | fiz1 = _mm_setzero_ps(); |
763 | fix2 = _mm_setzero_ps(); |
764 | fiy2 = _mm_setzero_ps(); |
765 | fiz2 = _mm_setzero_ps(); |
766 | |
767 | /* Start inner kernel loop */ |
768 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
769 | { |
770 | |
771 | /* Get j neighbor index, and coordinate index */ |
772 | jnrA = jjnr[jidx]; |
773 | jnrB = jjnr[jidx+1]; |
774 | jnrC = jjnr[jidx+2]; |
775 | jnrD = jjnr[jidx+3]; |
776 | j_coord_offsetA = DIM3*jnrA; |
777 | j_coord_offsetB = DIM3*jnrB; |
778 | j_coord_offsetC = DIM3*jnrC; |
779 | j_coord_offsetD = DIM3*jnrD; |
780 | |
781 | /* load j atom coordinates */ |
782 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
783 | x+j_coord_offsetC,x+j_coord_offsetD, |
784 | &jx0,&jy0,&jz0); |
785 | |
786 | /* Calculate displacement vector */ |
787 | dx00 = _mm_sub_ps(ix0,jx0); |
788 | dy00 = _mm_sub_ps(iy0,jy0); |
789 | dz00 = _mm_sub_ps(iz0,jz0); |
790 | dx10 = _mm_sub_ps(ix1,jx0); |
791 | dy10 = _mm_sub_ps(iy1,jy0); |
792 | dz10 = _mm_sub_ps(iz1,jz0); |
793 | dx20 = _mm_sub_ps(ix2,jx0); |
794 | dy20 = _mm_sub_ps(iy2,jy0); |
795 | dz20 = _mm_sub_ps(iz2,jz0); |
796 | |
797 | /* Calculate squared distance and things based on it */ |
798 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
799 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
800 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
801 | |
802 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
803 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
804 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
805 | |
806 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
807 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
808 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
809 | |
810 | /* Load parameters for j particles */ |
811 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
812 | charge+jnrC+0,charge+jnrD+0); |
813 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
814 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
815 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
816 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
817 | |
818 | fjx0 = _mm_setzero_ps(); |
819 | fjy0 = _mm_setzero_ps(); |
820 | fjz0 = _mm_setzero_ps(); |
821 | |
822 | /************************** |
823 | * CALCULATE INTERACTIONS * |
824 | **************************/ |
825 | |
826 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
827 | { |
828 | |
829 | /* Compute parameters for interactions between i and j atoms */ |
830 | qq00 = _mm_mul_ps(iq0,jq0); |
831 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
832 | vdwparam+vdwioffset0+vdwjidx0B, |
833 | vdwparam+vdwioffset0+vdwjidx0C, |
834 | vdwparam+vdwioffset0+vdwjidx0D, |
835 | &c6_00,&c12_00); |
836 | |
837 | /* REACTION-FIELD ELECTROSTATICS */ |
838 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
839 | |
840 | /* LENNARD-JONES DISPERSION/REPULSION */ |
841 | |
842 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
843 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
844 | |
845 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
846 | |
847 | fscal = _mm_add_ps(felec,fvdw); |
848 | |
849 | fscal = _mm_and_ps(fscal,cutoff_mask); |
850 | |
851 | /* Calculate temporary vectorial force */ |
852 | tx = _mm_mul_ps(fscal,dx00); |
853 | ty = _mm_mul_ps(fscal,dy00); |
854 | tz = _mm_mul_ps(fscal,dz00); |
855 | |
856 | /* Update vectorial force */ |
857 | fix0 = _mm_add_ps(fix0,tx); |
858 | fiy0 = _mm_add_ps(fiy0,ty); |
859 | fiz0 = _mm_add_ps(fiz0,tz); |
860 | |
861 | fjx0 = _mm_add_ps(fjx0,tx); |
862 | fjy0 = _mm_add_ps(fjy0,ty); |
863 | fjz0 = _mm_add_ps(fjz0,tz); |
864 | |
865 | } |
866 | |
867 | /************************** |
868 | * CALCULATE INTERACTIONS * |
869 | **************************/ |
870 | |
871 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
872 | { |
873 | |
874 | /* Compute parameters for interactions between i and j atoms */ |
875 | qq10 = _mm_mul_ps(iq1,jq0); |
876 | |
877 | /* REACTION-FIELD ELECTROSTATICS */ |
878 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
879 | |
880 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
881 | |
882 | fscal = felec; |
883 | |
884 | fscal = _mm_and_ps(fscal,cutoff_mask); |
885 | |
886 | /* Calculate temporary vectorial force */ |
887 | tx = _mm_mul_ps(fscal,dx10); |
888 | ty = _mm_mul_ps(fscal,dy10); |
889 | tz = _mm_mul_ps(fscal,dz10); |
890 | |
891 | /* Update vectorial force */ |
892 | fix1 = _mm_add_ps(fix1,tx); |
893 | fiy1 = _mm_add_ps(fiy1,ty); |
894 | fiz1 = _mm_add_ps(fiz1,tz); |
895 | |
896 | fjx0 = _mm_add_ps(fjx0,tx); |
897 | fjy0 = _mm_add_ps(fjy0,ty); |
898 | fjz0 = _mm_add_ps(fjz0,tz); |
899 | |
900 | } |
901 | |
902 | /************************** |
903 | * CALCULATE INTERACTIONS * |
904 | **************************/ |
905 | |
906 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
907 | { |
908 | |
909 | /* Compute parameters for interactions between i and j atoms */ |
910 | qq20 = _mm_mul_ps(iq2,jq0); |
911 | |
912 | /* REACTION-FIELD ELECTROSTATICS */ |
913 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
914 | |
915 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
916 | |
917 | fscal = felec; |
918 | |
919 | fscal = _mm_and_ps(fscal,cutoff_mask); |
920 | |
921 | /* Calculate temporary vectorial force */ |
922 | tx = _mm_mul_ps(fscal,dx20); |
923 | ty = _mm_mul_ps(fscal,dy20); |
924 | tz = _mm_mul_ps(fscal,dz20); |
925 | |
926 | /* Update vectorial force */ |
927 | fix2 = _mm_add_ps(fix2,tx); |
928 | fiy2 = _mm_add_ps(fiy2,ty); |
929 | fiz2 = _mm_add_ps(fiz2,tz); |
930 | |
931 | fjx0 = _mm_add_ps(fjx0,tx); |
932 | fjy0 = _mm_add_ps(fjy0,ty); |
933 | fjz0 = _mm_add_ps(fjz0,tz); |
934 | |
935 | } |
936 | |
937 | fjptrA = f+j_coord_offsetA; |
938 | fjptrB = f+j_coord_offsetB; |
939 | fjptrC = f+j_coord_offsetC; |
940 | fjptrD = f+j_coord_offsetD; |
941 | |
942 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
943 | |
944 | /* Inner loop uses 97 flops */ |
945 | } |
946 | |
947 | if(jidx<j_index_end) |
948 | { |
949 | |
950 | /* Get j neighbor index, and coordinate index */ |
951 | jnrlistA = jjnr[jidx]; |
952 | jnrlistB = jjnr[jidx+1]; |
953 | jnrlistC = jjnr[jidx+2]; |
954 | jnrlistD = jjnr[jidx+3]; |
955 | /* Sign of each element will be negative for non-real atoms. |
956 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
957 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
958 | */ |
959 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
960 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
961 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
962 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
963 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
964 | j_coord_offsetA = DIM3*jnrA; |
965 | j_coord_offsetB = DIM3*jnrB; |
966 | j_coord_offsetC = DIM3*jnrC; |
967 | j_coord_offsetD = DIM3*jnrD; |
968 | |
969 | /* load j atom coordinates */ |
970 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
971 | x+j_coord_offsetC,x+j_coord_offsetD, |
972 | &jx0,&jy0,&jz0); |
973 | |
974 | /* Calculate displacement vector */ |
975 | dx00 = _mm_sub_ps(ix0,jx0); |
976 | dy00 = _mm_sub_ps(iy0,jy0); |
977 | dz00 = _mm_sub_ps(iz0,jz0); |
978 | dx10 = _mm_sub_ps(ix1,jx0); |
979 | dy10 = _mm_sub_ps(iy1,jy0); |
980 | dz10 = _mm_sub_ps(iz1,jz0); |
981 | dx20 = _mm_sub_ps(ix2,jx0); |
982 | dy20 = _mm_sub_ps(iy2,jy0); |
983 | dz20 = _mm_sub_ps(iz2,jz0); |
984 | |
985 | /* Calculate squared distance and things based on it */ |
986 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
987 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
988 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
989 | |
990 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
991 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
992 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
993 | |
994 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
995 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
996 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
997 | |
998 | /* Load parameters for j particles */ |
999 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1000 | charge+jnrC+0,charge+jnrD+0); |
1001 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1002 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1003 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1004 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1005 | |
1006 | fjx0 = _mm_setzero_ps(); |
1007 | fjy0 = _mm_setzero_ps(); |
1008 | fjz0 = _mm_setzero_ps(); |
1009 | |
1010 | /************************** |
1011 | * CALCULATE INTERACTIONS * |
1012 | **************************/ |
1013 | |
1014 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1015 | { |
1016 | |
1017 | /* Compute parameters for interactions between i and j atoms */ |
1018 | qq00 = _mm_mul_ps(iq0,jq0); |
1019 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1020 | vdwparam+vdwioffset0+vdwjidx0B, |
1021 | vdwparam+vdwioffset0+vdwjidx0C, |
1022 | vdwparam+vdwioffset0+vdwjidx0D, |
1023 | &c6_00,&c12_00); |
1024 | |
1025 | /* REACTION-FIELD ELECTROSTATICS */ |
1026 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
1027 | |
1028 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1029 | |
1030 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1031 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1032 | |
1033 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1034 | |
1035 | fscal = _mm_add_ps(felec,fvdw); |
1036 | |
1037 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1038 | |
1039 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1040 | |
1041 | /* Calculate temporary vectorial force */ |
1042 | tx = _mm_mul_ps(fscal,dx00); |
1043 | ty = _mm_mul_ps(fscal,dy00); |
1044 | tz = _mm_mul_ps(fscal,dz00); |
1045 | |
1046 | /* Update vectorial force */ |
1047 | fix0 = _mm_add_ps(fix0,tx); |
1048 | fiy0 = _mm_add_ps(fiy0,ty); |
1049 | fiz0 = _mm_add_ps(fiz0,tz); |
1050 | |
1051 | fjx0 = _mm_add_ps(fjx0,tx); |
1052 | fjy0 = _mm_add_ps(fjy0,ty); |
1053 | fjz0 = _mm_add_ps(fjz0,tz); |
1054 | |
1055 | } |
1056 | |
1057 | /************************** |
1058 | * CALCULATE INTERACTIONS * |
1059 | **************************/ |
1060 | |
1061 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1062 | { |
1063 | |
1064 | /* Compute parameters for interactions between i and j atoms */ |
1065 | qq10 = _mm_mul_ps(iq1,jq0); |
1066 | |
1067 | /* REACTION-FIELD ELECTROSTATICS */ |
1068 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
1069 | |
1070 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1071 | |
1072 | fscal = felec; |
1073 | |
1074 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1075 | |
1076 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1077 | |
1078 | /* Calculate temporary vectorial force */ |
1079 | tx = _mm_mul_ps(fscal,dx10); |
1080 | ty = _mm_mul_ps(fscal,dy10); |
1081 | tz = _mm_mul_ps(fscal,dz10); |
1082 | |
1083 | /* Update vectorial force */ |
1084 | fix1 = _mm_add_ps(fix1,tx); |
1085 | fiy1 = _mm_add_ps(fiy1,ty); |
1086 | fiz1 = _mm_add_ps(fiz1,tz); |
1087 | |
1088 | fjx0 = _mm_add_ps(fjx0,tx); |
1089 | fjy0 = _mm_add_ps(fjy0,ty); |
1090 | fjz0 = _mm_add_ps(fjz0,tz); |
1091 | |
1092 | } |
1093 | |
1094 | /************************** |
1095 | * CALCULATE INTERACTIONS * |
1096 | **************************/ |
1097 | |
1098 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
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 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1108 | |
1109 | fscal = felec; |
1110 | |
1111 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1112 | |
1113 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1114 | |
1115 | /* Calculate temporary vectorial force */ |
1116 | tx = _mm_mul_ps(fscal,dx20); |
1117 | ty = _mm_mul_ps(fscal,dy20); |
1118 | tz = _mm_mul_ps(fscal,dz20); |
1119 | |
1120 | /* Update vectorial force */ |
1121 | fix2 = _mm_add_ps(fix2,tx); |
1122 | fiy2 = _mm_add_ps(fiy2,ty); |
1123 | fiz2 = _mm_add_ps(fiz2,tz); |
1124 | |
1125 | fjx0 = _mm_add_ps(fjx0,tx); |
1126 | fjy0 = _mm_add_ps(fjy0,ty); |
1127 | fjz0 = _mm_add_ps(fjz0,tz); |
1128 | |
1129 | } |
1130 | |
1131 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1132 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1133 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1134 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1135 | |
1136 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1137 | |
1138 | /* Inner loop uses 97 flops */ |
1139 | } |
1140 | |
1141 | /* End of innermost loop */ |
1142 | |
1143 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1144 | f+i_coord_offset,fshift+i_shift_offset); |
1145 | |
1146 | /* Increment number of inner iterations */ |
1147 | inneriter += j_index_end - j_index_start; |
1148 | |
1149 | /* Outer loop uses 18 flops */ |
1150 | } |
1151 | |
1152 | /* Increment number of outer iterations */ |
1153 | outeriter += nri; |
1154 | |
1155 | /* Update outer/inner flops */ |
1156 | |
1157 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*97)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_F] += outeriter*18 + inneriter *97; |
1158 | } |