File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRF_VdwLJ_GeomW3P1_sse4_1_single.c |
Location: | line 138, column 5 |
Description: | Value stored to 'j_coord_offsetB' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
21 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
22 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
23 | * |
24 | * If you want to redistribute modifications to GROMACS, please |
25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
27 | * consider code for inclusion in the official distribution, but |
28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_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_ElecRF_VdwLJ_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 | /* Avoid stupid compiler warnings */ |
136 | jnrA = jnrB = jnrC = jnrD = 0; |
137 | j_coord_offsetA = 0; |
138 | j_coord_offsetB = 0; |
Value stored to 'j_coord_offsetB' is never read | |
139 | j_coord_offsetC = 0; |
140 | j_coord_offsetD = 0; |
141 | |
142 | outeriter = 0; |
143 | inneriter = 0; |
144 | |
145 | for(iidx=0;iidx<4*DIM3;iidx++) |
146 | { |
147 | scratch[iidx] = 0.0; |
148 | } |
149 | |
150 | /* Start outer loop over neighborlists */ |
151 | for(iidx=0; iidx<nri; iidx++) |
152 | { |
153 | /* Load shift vector for this list */ |
154 | i_shift_offset = DIM3*shiftidx[iidx]; |
155 | |
156 | /* Load limits for loop over neighbors */ |
157 | j_index_start = jindex[iidx]; |
158 | j_index_end = jindex[iidx+1]; |
159 | |
160 | /* Get outer coordinate index */ |
161 | inr = iinr[iidx]; |
162 | i_coord_offset = DIM3*inr; |
163 | |
164 | /* Load i particle coords and add shift vector */ |
165 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
166 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
167 | |
168 | fix0 = _mm_setzero_ps(); |
169 | fiy0 = _mm_setzero_ps(); |
170 | fiz0 = _mm_setzero_ps(); |
171 | fix1 = _mm_setzero_ps(); |
172 | fiy1 = _mm_setzero_ps(); |
173 | fiz1 = _mm_setzero_ps(); |
174 | fix2 = _mm_setzero_ps(); |
175 | fiy2 = _mm_setzero_ps(); |
176 | fiz2 = _mm_setzero_ps(); |
177 | |
178 | /* Reset potential sums */ |
179 | velecsum = _mm_setzero_ps(); |
180 | vvdwsum = _mm_setzero_ps(); |
181 | |
182 | /* Start inner kernel loop */ |
183 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
184 | { |
185 | |
186 | /* Get j neighbor index, and coordinate index */ |
187 | jnrA = jjnr[jidx]; |
188 | jnrB = jjnr[jidx+1]; |
189 | jnrC = jjnr[jidx+2]; |
190 | jnrD = jjnr[jidx+3]; |
191 | j_coord_offsetA = DIM3*jnrA; |
192 | j_coord_offsetB = DIM3*jnrB; |
193 | j_coord_offsetC = DIM3*jnrC; |
194 | j_coord_offsetD = DIM3*jnrD; |
195 | |
196 | /* load j atom coordinates */ |
197 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
198 | x+j_coord_offsetC,x+j_coord_offsetD, |
199 | &jx0,&jy0,&jz0); |
200 | |
201 | /* Calculate displacement vector */ |
202 | dx00 = _mm_sub_ps(ix0,jx0); |
203 | dy00 = _mm_sub_ps(iy0,jy0); |
204 | dz00 = _mm_sub_ps(iz0,jz0); |
205 | dx10 = _mm_sub_ps(ix1,jx0); |
206 | dy10 = _mm_sub_ps(iy1,jy0); |
207 | dz10 = _mm_sub_ps(iz1,jz0); |
208 | dx20 = _mm_sub_ps(ix2,jx0); |
209 | dy20 = _mm_sub_ps(iy2,jy0); |
210 | dz20 = _mm_sub_ps(iz2,jz0); |
211 | |
212 | /* Calculate squared distance and things based on it */ |
213 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
214 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
215 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
216 | |
217 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
218 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
219 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
220 | |
221 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
222 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
223 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
224 | |
225 | /* Load parameters for j particles */ |
226 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
227 | charge+jnrC+0,charge+jnrD+0); |
228 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
229 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
230 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
231 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
232 | |
233 | fjx0 = _mm_setzero_ps(); |
234 | fjy0 = _mm_setzero_ps(); |
235 | fjz0 = _mm_setzero_ps(); |
236 | |
237 | /************************** |
238 | * CALCULATE INTERACTIONS * |
239 | **************************/ |
240 | |
241 | /* Compute parameters for interactions between i and j atoms */ |
242 | qq00 = _mm_mul_ps(iq0,jq0); |
243 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
244 | vdwparam+vdwioffset0+vdwjidx0B, |
245 | vdwparam+vdwioffset0+vdwjidx0C, |
246 | vdwparam+vdwioffset0+vdwjidx0D, |
247 | &c6_00,&c12_00); |
248 | |
249 | /* REACTION-FIELD ELECTROSTATICS */ |
250 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
251 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
252 | |
253 | /* LENNARD-JONES DISPERSION/REPULSION */ |
254 | |
255 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
256 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
257 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
258 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
259 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
260 | |
261 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
262 | velecsum = _mm_add_ps(velecsum,velec); |
263 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
264 | |
265 | fscal = _mm_add_ps(felec,fvdw); |
266 | |
267 | /* Calculate temporary vectorial force */ |
268 | tx = _mm_mul_ps(fscal,dx00); |
269 | ty = _mm_mul_ps(fscal,dy00); |
270 | tz = _mm_mul_ps(fscal,dz00); |
271 | |
272 | /* Update vectorial force */ |
273 | fix0 = _mm_add_ps(fix0,tx); |
274 | fiy0 = _mm_add_ps(fiy0,ty); |
275 | fiz0 = _mm_add_ps(fiz0,tz); |
276 | |
277 | fjx0 = _mm_add_ps(fjx0,tx); |
278 | fjy0 = _mm_add_ps(fjy0,ty); |
279 | fjz0 = _mm_add_ps(fjz0,tz); |
280 | |
281 | /************************** |
282 | * CALCULATE INTERACTIONS * |
283 | **************************/ |
284 | |
285 | /* Compute parameters for interactions between i and j atoms */ |
286 | qq10 = _mm_mul_ps(iq1,jq0); |
287 | |
288 | /* REACTION-FIELD ELECTROSTATICS */ |
289 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
290 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
291 | |
292 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
293 | velecsum = _mm_add_ps(velecsum,velec); |
294 | |
295 | fscal = felec; |
296 | |
297 | /* Calculate temporary vectorial force */ |
298 | tx = _mm_mul_ps(fscal,dx10); |
299 | ty = _mm_mul_ps(fscal,dy10); |
300 | tz = _mm_mul_ps(fscal,dz10); |
301 | |
302 | /* Update vectorial force */ |
303 | fix1 = _mm_add_ps(fix1,tx); |
304 | fiy1 = _mm_add_ps(fiy1,ty); |
305 | fiz1 = _mm_add_ps(fiz1,tz); |
306 | |
307 | fjx0 = _mm_add_ps(fjx0,tx); |
308 | fjy0 = _mm_add_ps(fjy0,ty); |
309 | fjz0 = _mm_add_ps(fjz0,tz); |
310 | |
311 | /************************** |
312 | * CALCULATE INTERACTIONS * |
313 | **************************/ |
314 | |
315 | /* Compute parameters for interactions between i and j atoms */ |
316 | qq20 = _mm_mul_ps(iq2,jq0); |
317 | |
318 | /* REACTION-FIELD ELECTROSTATICS */ |
319 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
320 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
321 | |
322 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
323 | velecsum = _mm_add_ps(velecsum,velec); |
324 | |
325 | fscal = felec; |
326 | |
327 | /* Calculate temporary vectorial force */ |
328 | tx = _mm_mul_ps(fscal,dx20); |
329 | ty = _mm_mul_ps(fscal,dy20); |
330 | tz = _mm_mul_ps(fscal,dz20); |
331 | |
332 | /* Update vectorial force */ |
333 | fix2 = _mm_add_ps(fix2,tx); |
334 | fiy2 = _mm_add_ps(fiy2,ty); |
335 | fiz2 = _mm_add_ps(fiz2,tz); |
336 | |
337 | fjx0 = _mm_add_ps(fjx0,tx); |
338 | fjy0 = _mm_add_ps(fjy0,ty); |
339 | fjz0 = _mm_add_ps(fjz0,tz); |
340 | |
341 | fjptrA = f+j_coord_offsetA; |
342 | fjptrB = f+j_coord_offsetB; |
343 | fjptrC = f+j_coord_offsetC; |
344 | fjptrD = f+j_coord_offsetD; |
345 | |
346 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
347 | |
348 | /* Inner loop uses 108 flops */ |
349 | } |
350 | |
351 | if(jidx<j_index_end) |
352 | { |
353 | |
354 | /* Get j neighbor index, and coordinate index */ |
355 | jnrlistA = jjnr[jidx]; |
356 | jnrlistB = jjnr[jidx+1]; |
357 | jnrlistC = jjnr[jidx+2]; |
358 | jnrlistD = jjnr[jidx+3]; |
359 | /* Sign of each element will be negative for non-real atoms. |
360 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
361 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
362 | */ |
363 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
364 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
365 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
366 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
367 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
368 | j_coord_offsetA = DIM3*jnrA; |
369 | j_coord_offsetB = DIM3*jnrB; |
370 | j_coord_offsetC = DIM3*jnrC; |
371 | j_coord_offsetD = DIM3*jnrD; |
372 | |
373 | /* load j atom coordinates */ |
374 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
375 | x+j_coord_offsetC,x+j_coord_offsetD, |
376 | &jx0,&jy0,&jz0); |
377 | |
378 | /* Calculate displacement vector */ |
379 | dx00 = _mm_sub_ps(ix0,jx0); |
380 | dy00 = _mm_sub_ps(iy0,jy0); |
381 | dz00 = _mm_sub_ps(iz0,jz0); |
382 | dx10 = _mm_sub_ps(ix1,jx0); |
383 | dy10 = _mm_sub_ps(iy1,jy0); |
384 | dz10 = _mm_sub_ps(iz1,jz0); |
385 | dx20 = _mm_sub_ps(ix2,jx0); |
386 | dy20 = _mm_sub_ps(iy2,jy0); |
387 | dz20 = _mm_sub_ps(iz2,jz0); |
388 | |
389 | /* Calculate squared distance and things based on it */ |
390 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
391 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
392 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
393 | |
394 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
395 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
396 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
397 | |
398 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
399 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
400 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
401 | |
402 | /* Load parameters for j particles */ |
403 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
404 | charge+jnrC+0,charge+jnrD+0); |
405 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
406 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
407 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
408 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
409 | |
410 | fjx0 = _mm_setzero_ps(); |
411 | fjy0 = _mm_setzero_ps(); |
412 | fjz0 = _mm_setzero_ps(); |
413 | |
414 | /************************** |
415 | * CALCULATE INTERACTIONS * |
416 | **************************/ |
417 | |
418 | /* Compute parameters for interactions between i and j atoms */ |
419 | qq00 = _mm_mul_ps(iq0,jq0); |
420 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
421 | vdwparam+vdwioffset0+vdwjidx0B, |
422 | vdwparam+vdwioffset0+vdwjidx0C, |
423 | vdwparam+vdwioffset0+vdwjidx0D, |
424 | &c6_00,&c12_00); |
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 | /* LENNARD-JONES DISPERSION/REPULSION */ |
431 | |
432 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
433 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
434 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
435 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
436 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
437 | |
438 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
439 | velec = _mm_andnot_ps(dummy_mask,velec); |
440 | velecsum = _mm_add_ps(velecsum,velec); |
441 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
442 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
443 | |
444 | fscal = _mm_add_ps(felec,fvdw); |
445 | |
446 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
447 | |
448 | /* Calculate temporary vectorial force */ |
449 | tx = _mm_mul_ps(fscal,dx00); |
450 | ty = _mm_mul_ps(fscal,dy00); |
451 | tz = _mm_mul_ps(fscal,dz00); |
452 | |
453 | /* Update vectorial force */ |
454 | fix0 = _mm_add_ps(fix0,tx); |
455 | fiy0 = _mm_add_ps(fiy0,ty); |
456 | fiz0 = _mm_add_ps(fiz0,tz); |
457 | |
458 | fjx0 = _mm_add_ps(fjx0,tx); |
459 | fjy0 = _mm_add_ps(fjy0,ty); |
460 | fjz0 = _mm_add_ps(fjz0,tz); |
461 | |
462 | /************************** |
463 | * CALCULATE INTERACTIONS * |
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 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
474 | velec = _mm_andnot_ps(dummy_mask,velec); |
475 | velecsum = _mm_add_ps(velecsum,velec); |
476 | |
477 | fscal = felec; |
478 | |
479 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
480 | |
481 | /* Calculate temporary vectorial force */ |
482 | tx = _mm_mul_ps(fscal,dx10); |
483 | ty = _mm_mul_ps(fscal,dy10); |
484 | tz = _mm_mul_ps(fscal,dz10); |
485 | |
486 | /* Update vectorial force */ |
487 | fix1 = _mm_add_ps(fix1,tx); |
488 | fiy1 = _mm_add_ps(fiy1,ty); |
489 | fiz1 = _mm_add_ps(fiz1,tz); |
490 | |
491 | fjx0 = _mm_add_ps(fjx0,tx); |
492 | fjy0 = _mm_add_ps(fjy0,ty); |
493 | fjz0 = _mm_add_ps(fjz0,tz); |
494 | |
495 | /************************** |
496 | * CALCULATE INTERACTIONS * |
497 | **************************/ |
498 | |
499 | /* Compute parameters for interactions between i and j atoms */ |
500 | qq20 = _mm_mul_ps(iq2,jq0); |
501 | |
502 | /* REACTION-FIELD ELECTROSTATICS */ |
503 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
504 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
505 | |
506 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
507 | velec = _mm_andnot_ps(dummy_mask,velec); |
508 | velecsum = _mm_add_ps(velecsum,velec); |
509 | |
510 | fscal = felec; |
511 | |
512 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
513 | |
514 | /* Calculate temporary vectorial force */ |
515 | tx = _mm_mul_ps(fscal,dx20); |
516 | ty = _mm_mul_ps(fscal,dy20); |
517 | tz = _mm_mul_ps(fscal,dz20); |
518 | |
519 | /* Update vectorial force */ |
520 | fix2 = _mm_add_ps(fix2,tx); |
521 | fiy2 = _mm_add_ps(fiy2,ty); |
522 | fiz2 = _mm_add_ps(fiz2,tz); |
523 | |
524 | fjx0 = _mm_add_ps(fjx0,tx); |
525 | fjy0 = _mm_add_ps(fjy0,ty); |
526 | fjz0 = _mm_add_ps(fjz0,tz); |
527 | |
528 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
529 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
530 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
531 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
532 | |
533 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
534 | |
535 | /* Inner loop uses 108 flops */ |
536 | } |
537 | |
538 | /* End of innermost loop */ |
539 | |
540 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
541 | f+i_coord_offset,fshift+i_shift_offset); |
542 | |
543 | ggid = gid[iidx]; |
544 | /* Update potential energies */ |
545 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
546 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
547 | |
548 | /* Increment number of inner iterations */ |
549 | inneriter += j_index_end - j_index_start; |
550 | |
551 | /* Outer loop uses 20 flops */ |
552 | } |
553 | |
554 | /* Increment number of outer iterations */ |
555 | outeriter += nri; |
556 | |
557 | /* Update outer/inner flops */ |
558 | |
559 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*108)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_VF] += outeriter*20 + inneriter *108; |
560 | } |
561 | /* |
562 | * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sse4_1_single |
563 | * Electrostatics interaction: ReactionField |
564 | * VdW interaction: LennardJones |
565 | * Geometry: Water3-Particle |
566 | * Calculate force/pot: Force |
567 | */ |
568 | void |
569 | nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sse4_1_single |
570 | (t_nblist * gmx_restrict nlist, |
571 | rvec * gmx_restrict xx, |
572 | rvec * gmx_restrict ff, |
573 | t_forcerec * gmx_restrict fr, |
574 | t_mdatoms * gmx_restrict mdatoms, |
575 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
576 | t_nrnb * gmx_restrict nrnb) |
577 | { |
578 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
579 | * just 0 for non-waters. |
580 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
581 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
582 | */ |
583 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
584 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
585 | int jnrA,jnrB,jnrC,jnrD; |
586 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
587 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
588 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
589 | real rcutoff_scalar; |
590 | real *shiftvec,*fshift,*x,*f; |
591 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
592 | real scratch[4*DIM3]; |
593 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
594 | int vdwioffset0; |
595 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
596 | int vdwioffset1; |
597 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
598 | int vdwioffset2; |
599 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
600 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
601 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
602 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
603 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
604 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
605 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
606 | real *charge; |
607 | int nvdwtype; |
608 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
609 | int *vdwtype; |
610 | real *vdwparam; |
611 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
612 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
613 | __m128 dummy_mask,cutoff_mask; |
614 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
615 | __m128 one = _mm_set1_ps(1.0); |
616 | __m128 two = _mm_set1_ps(2.0); |
617 | x = xx[0]; |
618 | f = ff[0]; |
619 | |
620 | nri = nlist->nri; |
621 | iinr = nlist->iinr; |
622 | jindex = nlist->jindex; |
623 | jjnr = nlist->jjnr; |
624 | shiftidx = nlist->shift; |
625 | gid = nlist->gid; |
626 | shiftvec = fr->shift_vec[0]; |
627 | fshift = fr->fshift[0]; |
628 | facel = _mm_set1_ps(fr->epsfac); |
629 | charge = mdatoms->chargeA; |
630 | krf = _mm_set1_ps(fr->ic->k_rf); |
631 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
632 | crf = _mm_set1_ps(fr->ic->c_rf); |
633 | nvdwtype = fr->ntype; |
634 | vdwparam = fr->nbfp; |
635 | vdwtype = mdatoms->typeA; |
636 | |
637 | /* Setup water-specific parameters */ |
638 | inr = nlist->iinr[0]; |
639 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
640 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
641 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
642 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
643 | |
644 | /* Avoid stupid compiler warnings */ |
645 | jnrA = jnrB = jnrC = jnrD = 0; |
646 | j_coord_offsetA = 0; |
647 | j_coord_offsetB = 0; |
648 | j_coord_offsetC = 0; |
649 | j_coord_offsetD = 0; |
650 | |
651 | outeriter = 0; |
652 | inneriter = 0; |
653 | |
654 | for(iidx=0;iidx<4*DIM3;iidx++) |
655 | { |
656 | scratch[iidx] = 0.0; |
657 | } |
658 | |
659 | /* Start outer loop over neighborlists */ |
660 | for(iidx=0; iidx<nri; iidx++) |
661 | { |
662 | /* Load shift vector for this list */ |
663 | i_shift_offset = DIM3*shiftidx[iidx]; |
664 | |
665 | /* Load limits for loop over neighbors */ |
666 | j_index_start = jindex[iidx]; |
667 | j_index_end = jindex[iidx+1]; |
668 | |
669 | /* Get outer coordinate index */ |
670 | inr = iinr[iidx]; |
671 | i_coord_offset = DIM3*inr; |
672 | |
673 | /* Load i particle coords and add shift vector */ |
674 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
675 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
676 | |
677 | fix0 = _mm_setzero_ps(); |
678 | fiy0 = _mm_setzero_ps(); |
679 | fiz0 = _mm_setzero_ps(); |
680 | fix1 = _mm_setzero_ps(); |
681 | fiy1 = _mm_setzero_ps(); |
682 | fiz1 = _mm_setzero_ps(); |
683 | fix2 = _mm_setzero_ps(); |
684 | fiy2 = _mm_setzero_ps(); |
685 | fiz2 = _mm_setzero_ps(); |
686 | |
687 | /* Start inner kernel loop */ |
688 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
689 | { |
690 | |
691 | /* Get j neighbor index, and coordinate index */ |
692 | jnrA = jjnr[jidx]; |
693 | jnrB = jjnr[jidx+1]; |
694 | jnrC = jjnr[jidx+2]; |
695 | jnrD = jjnr[jidx+3]; |
696 | j_coord_offsetA = DIM3*jnrA; |
697 | j_coord_offsetB = DIM3*jnrB; |
698 | j_coord_offsetC = DIM3*jnrC; |
699 | j_coord_offsetD = DIM3*jnrD; |
700 | |
701 | /* load j atom coordinates */ |
702 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
703 | x+j_coord_offsetC,x+j_coord_offsetD, |
704 | &jx0,&jy0,&jz0); |
705 | |
706 | /* Calculate displacement vector */ |
707 | dx00 = _mm_sub_ps(ix0,jx0); |
708 | dy00 = _mm_sub_ps(iy0,jy0); |
709 | dz00 = _mm_sub_ps(iz0,jz0); |
710 | dx10 = _mm_sub_ps(ix1,jx0); |
711 | dy10 = _mm_sub_ps(iy1,jy0); |
712 | dz10 = _mm_sub_ps(iz1,jz0); |
713 | dx20 = _mm_sub_ps(ix2,jx0); |
714 | dy20 = _mm_sub_ps(iy2,jy0); |
715 | dz20 = _mm_sub_ps(iz2,jz0); |
716 | |
717 | /* Calculate squared distance and things based on it */ |
718 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
719 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
720 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
721 | |
722 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
723 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
724 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
725 | |
726 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
727 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
728 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
729 | |
730 | /* Load parameters for j particles */ |
731 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
732 | charge+jnrC+0,charge+jnrD+0); |
733 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
734 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
735 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
736 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
737 | |
738 | fjx0 = _mm_setzero_ps(); |
739 | fjy0 = _mm_setzero_ps(); |
740 | fjz0 = _mm_setzero_ps(); |
741 | |
742 | /************************** |
743 | * CALCULATE INTERACTIONS * |
744 | **************************/ |
745 | |
746 | /* Compute parameters for interactions between i and j atoms */ |
747 | qq00 = _mm_mul_ps(iq0,jq0); |
748 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
749 | vdwparam+vdwioffset0+vdwjidx0B, |
750 | vdwparam+vdwioffset0+vdwjidx0C, |
751 | vdwparam+vdwioffset0+vdwjidx0D, |
752 | &c6_00,&c12_00); |
753 | |
754 | /* REACTION-FIELD ELECTROSTATICS */ |
755 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
756 | |
757 | /* LENNARD-JONES DISPERSION/REPULSION */ |
758 | |
759 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
760 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
761 | |
762 | fscal = _mm_add_ps(felec,fvdw); |
763 | |
764 | /* Calculate temporary vectorial force */ |
765 | tx = _mm_mul_ps(fscal,dx00); |
766 | ty = _mm_mul_ps(fscal,dy00); |
767 | tz = _mm_mul_ps(fscal,dz00); |
768 | |
769 | /* Update vectorial force */ |
770 | fix0 = _mm_add_ps(fix0,tx); |
771 | fiy0 = _mm_add_ps(fiy0,ty); |
772 | fiz0 = _mm_add_ps(fiz0,tz); |
773 | |
774 | fjx0 = _mm_add_ps(fjx0,tx); |
775 | fjy0 = _mm_add_ps(fjy0,ty); |
776 | fjz0 = _mm_add_ps(fjz0,tz); |
777 | |
778 | /************************** |
779 | * CALCULATE INTERACTIONS * |
780 | **************************/ |
781 | |
782 | /* Compute parameters for interactions between i and j atoms */ |
783 | qq10 = _mm_mul_ps(iq1,jq0); |
784 | |
785 | /* REACTION-FIELD ELECTROSTATICS */ |
786 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
787 | |
788 | fscal = felec; |
789 | |
790 | /* Calculate temporary vectorial force */ |
791 | tx = _mm_mul_ps(fscal,dx10); |
792 | ty = _mm_mul_ps(fscal,dy10); |
793 | tz = _mm_mul_ps(fscal,dz10); |
794 | |
795 | /* Update vectorial force */ |
796 | fix1 = _mm_add_ps(fix1,tx); |
797 | fiy1 = _mm_add_ps(fiy1,ty); |
798 | fiz1 = _mm_add_ps(fiz1,tz); |
799 | |
800 | fjx0 = _mm_add_ps(fjx0,tx); |
801 | fjy0 = _mm_add_ps(fjy0,ty); |
802 | fjz0 = _mm_add_ps(fjz0,tz); |
803 | |
804 | /************************** |
805 | * CALCULATE INTERACTIONS * |
806 | **************************/ |
807 | |
808 | /* Compute parameters for interactions between i and j atoms */ |
809 | qq20 = _mm_mul_ps(iq2,jq0); |
810 | |
811 | /* REACTION-FIELD ELECTROSTATICS */ |
812 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
813 | |
814 | fscal = felec; |
815 | |
816 | /* Calculate temporary vectorial force */ |
817 | tx = _mm_mul_ps(fscal,dx20); |
818 | ty = _mm_mul_ps(fscal,dy20); |
819 | tz = _mm_mul_ps(fscal,dz20); |
820 | |
821 | /* Update vectorial force */ |
822 | fix2 = _mm_add_ps(fix2,tx); |
823 | fiy2 = _mm_add_ps(fiy2,ty); |
824 | fiz2 = _mm_add_ps(fiz2,tz); |
825 | |
826 | fjx0 = _mm_add_ps(fjx0,tx); |
827 | fjy0 = _mm_add_ps(fjy0,ty); |
828 | fjz0 = _mm_add_ps(fjz0,tz); |
829 | |
830 | fjptrA = f+j_coord_offsetA; |
831 | fjptrB = f+j_coord_offsetB; |
832 | fjptrC = f+j_coord_offsetC; |
833 | fjptrD = f+j_coord_offsetD; |
834 | |
835 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
836 | |
837 | /* Inner loop uses 88 flops */ |
838 | } |
839 | |
840 | if(jidx<j_index_end) |
841 | { |
842 | |
843 | /* Get j neighbor index, and coordinate index */ |
844 | jnrlistA = jjnr[jidx]; |
845 | jnrlistB = jjnr[jidx+1]; |
846 | jnrlistC = jjnr[jidx+2]; |
847 | jnrlistD = jjnr[jidx+3]; |
848 | /* Sign of each element will be negative for non-real atoms. |
849 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
850 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
851 | */ |
852 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
853 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
854 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
855 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
856 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
857 | j_coord_offsetA = DIM3*jnrA; |
858 | j_coord_offsetB = DIM3*jnrB; |
859 | j_coord_offsetC = DIM3*jnrC; |
860 | j_coord_offsetD = DIM3*jnrD; |
861 | |
862 | /* load j atom coordinates */ |
863 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
864 | x+j_coord_offsetC,x+j_coord_offsetD, |
865 | &jx0,&jy0,&jz0); |
866 | |
867 | /* Calculate displacement vector */ |
868 | dx00 = _mm_sub_ps(ix0,jx0); |
869 | dy00 = _mm_sub_ps(iy0,jy0); |
870 | dz00 = _mm_sub_ps(iz0,jz0); |
871 | dx10 = _mm_sub_ps(ix1,jx0); |
872 | dy10 = _mm_sub_ps(iy1,jy0); |
873 | dz10 = _mm_sub_ps(iz1,jz0); |
874 | dx20 = _mm_sub_ps(ix2,jx0); |
875 | dy20 = _mm_sub_ps(iy2,jy0); |
876 | dz20 = _mm_sub_ps(iz2,jz0); |
877 | |
878 | /* Calculate squared distance and things based on it */ |
879 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
880 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
881 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
882 | |
883 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
884 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
885 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
886 | |
887 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
888 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
889 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
890 | |
891 | /* Load parameters for j particles */ |
892 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
893 | charge+jnrC+0,charge+jnrD+0); |
894 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
895 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
896 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
897 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
898 | |
899 | fjx0 = _mm_setzero_ps(); |
900 | fjy0 = _mm_setzero_ps(); |
901 | fjz0 = _mm_setzero_ps(); |
902 | |
903 | /************************** |
904 | * CALCULATE INTERACTIONS * |
905 | **************************/ |
906 | |
907 | /* Compute parameters for interactions between i and j atoms */ |
908 | qq00 = _mm_mul_ps(iq0,jq0); |
909 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
910 | vdwparam+vdwioffset0+vdwjidx0B, |
911 | vdwparam+vdwioffset0+vdwjidx0C, |
912 | vdwparam+vdwioffset0+vdwjidx0D, |
913 | &c6_00,&c12_00); |
914 | |
915 | /* REACTION-FIELD ELECTROSTATICS */ |
916 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
917 | |
918 | /* LENNARD-JONES DISPERSION/REPULSION */ |
919 | |
920 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
921 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
922 | |
923 | fscal = _mm_add_ps(felec,fvdw); |
924 | |
925 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
926 | |
927 | /* Calculate temporary vectorial force */ |
928 | tx = _mm_mul_ps(fscal,dx00); |
929 | ty = _mm_mul_ps(fscal,dy00); |
930 | tz = _mm_mul_ps(fscal,dz00); |
931 | |
932 | /* Update vectorial force */ |
933 | fix0 = _mm_add_ps(fix0,tx); |
934 | fiy0 = _mm_add_ps(fiy0,ty); |
935 | fiz0 = _mm_add_ps(fiz0,tz); |
936 | |
937 | fjx0 = _mm_add_ps(fjx0,tx); |
938 | fjy0 = _mm_add_ps(fjy0,ty); |
939 | fjz0 = _mm_add_ps(fjz0,tz); |
940 | |
941 | /************************** |
942 | * CALCULATE INTERACTIONS * |
943 | **************************/ |
944 | |
945 | /* Compute parameters for interactions between i and j atoms */ |
946 | qq10 = _mm_mul_ps(iq1,jq0); |
947 | |
948 | /* REACTION-FIELD ELECTROSTATICS */ |
949 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
950 | |
951 | fscal = felec; |
952 | |
953 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
954 | |
955 | /* Calculate temporary vectorial force */ |
956 | tx = _mm_mul_ps(fscal,dx10); |
957 | ty = _mm_mul_ps(fscal,dy10); |
958 | tz = _mm_mul_ps(fscal,dz10); |
959 | |
960 | /* Update vectorial force */ |
961 | fix1 = _mm_add_ps(fix1,tx); |
962 | fiy1 = _mm_add_ps(fiy1,ty); |
963 | fiz1 = _mm_add_ps(fiz1,tz); |
964 | |
965 | fjx0 = _mm_add_ps(fjx0,tx); |
966 | fjy0 = _mm_add_ps(fjy0,ty); |
967 | fjz0 = _mm_add_ps(fjz0,tz); |
968 | |
969 | /************************** |
970 | * CALCULATE INTERACTIONS * |
971 | **************************/ |
972 | |
973 | /* Compute parameters for interactions between i and j atoms */ |
974 | qq20 = _mm_mul_ps(iq2,jq0); |
975 | |
976 | /* REACTION-FIELD ELECTROSTATICS */ |
977 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
978 | |
979 | fscal = felec; |
980 | |
981 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
982 | |
983 | /* Calculate temporary vectorial force */ |
984 | tx = _mm_mul_ps(fscal,dx20); |
985 | ty = _mm_mul_ps(fscal,dy20); |
986 | tz = _mm_mul_ps(fscal,dz20); |
987 | |
988 | /* Update vectorial force */ |
989 | fix2 = _mm_add_ps(fix2,tx); |
990 | fiy2 = _mm_add_ps(fiy2,ty); |
991 | fiz2 = _mm_add_ps(fiz2,tz); |
992 | |
993 | fjx0 = _mm_add_ps(fjx0,tx); |
994 | fjy0 = _mm_add_ps(fjy0,ty); |
995 | fjz0 = _mm_add_ps(fjz0,tz); |
996 | |
997 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
998 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
999 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1000 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1001 | |
1002 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1003 | |
1004 | /* Inner loop uses 88 flops */ |
1005 | } |
1006 | |
1007 | /* End of innermost loop */ |
1008 | |
1009 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1010 | f+i_coord_offset,fshift+i_shift_offset); |
1011 | |
1012 | /* Increment number of inner iterations */ |
1013 | inneriter += j_index_end - j_index_start; |
1014 | |
1015 | /* Outer loop uses 18 flops */ |
1016 | } |
1017 | |
1018 | /* Increment number of outer iterations */ |
1019 | outeriter += nri; |
1020 | |
1021 | /* Update outer/inner flops */ |
1022 | |
1023 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*88)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_F] += outeriter*18 + inneriter *88; |
1024 | } |