File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRF_VdwLJ_GeomW4P1_sse4_1_single.c |
Location: | line 109, column 22 |
Description: | Value stored to 'one' during its initialization is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
21 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
22 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
23 | * |
24 | * If you want to redistribute modifications to GROMACS, please |
25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
27 | * consider code for inclusion in the official distribution, but |
28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_sse4_1_single |
54 | * Electrostatics interaction: ReactionField |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Water4-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecRF_VdwLJ_GeomW4P1_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 vdwioffset3; |
92 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
93 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
94 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
95 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
96 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
97 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
98 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
99 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
100 | real *charge; |
101 | int nvdwtype; |
102 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
103 | int *vdwtype; |
104 | real *vdwparam; |
105 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
106 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
107 | __m128 dummy_mask,cutoff_mask; |
108 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
109 | __m128 one = _mm_set1_ps(1.0); |
Value stored to 'one' during its initialization is never read | |
110 | __m128 two = _mm_set1_ps(2.0); |
111 | x = xx[0]; |
112 | f = ff[0]; |
113 | |
114 | nri = nlist->nri; |
115 | iinr = nlist->iinr; |
116 | jindex = nlist->jindex; |
117 | jjnr = nlist->jjnr; |
118 | shiftidx = nlist->shift; |
119 | gid = nlist->gid; |
120 | shiftvec = fr->shift_vec[0]; |
121 | fshift = fr->fshift[0]; |
122 | facel = _mm_set1_ps(fr->epsfac); |
123 | charge = mdatoms->chargeA; |
124 | krf = _mm_set1_ps(fr->ic->k_rf); |
125 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
126 | crf = _mm_set1_ps(fr->ic->c_rf); |
127 | nvdwtype = fr->ntype; |
128 | vdwparam = fr->nbfp; |
129 | vdwtype = mdatoms->typeA; |
130 | |
131 | /* Setup water-specific parameters */ |
132 | inr = nlist->iinr[0]; |
133 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
134 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
135 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
136 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
137 | |
138 | /* Avoid stupid compiler warnings */ |
139 | jnrA = jnrB = jnrC = jnrD = 0; |
140 | j_coord_offsetA = 0; |
141 | j_coord_offsetB = 0; |
142 | j_coord_offsetC = 0; |
143 | j_coord_offsetD = 0; |
144 | |
145 | outeriter = 0; |
146 | inneriter = 0; |
147 | |
148 | for(iidx=0;iidx<4*DIM3;iidx++) |
149 | { |
150 | scratch[iidx] = 0.0; |
151 | } |
152 | |
153 | /* Start outer loop over neighborlists */ |
154 | for(iidx=0; iidx<nri; iidx++) |
155 | { |
156 | /* Load shift vector for this list */ |
157 | i_shift_offset = DIM3*shiftidx[iidx]; |
158 | |
159 | /* Load limits for loop over neighbors */ |
160 | j_index_start = jindex[iidx]; |
161 | j_index_end = jindex[iidx+1]; |
162 | |
163 | /* Get outer coordinate index */ |
164 | inr = iinr[iidx]; |
165 | i_coord_offset = DIM3*inr; |
166 | |
167 | /* Load i particle coords and add shift vector */ |
168 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
169 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
170 | |
171 | fix0 = _mm_setzero_ps(); |
172 | fiy0 = _mm_setzero_ps(); |
173 | fiz0 = _mm_setzero_ps(); |
174 | fix1 = _mm_setzero_ps(); |
175 | fiy1 = _mm_setzero_ps(); |
176 | fiz1 = _mm_setzero_ps(); |
177 | fix2 = _mm_setzero_ps(); |
178 | fiy2 = _mm_setzero_ps(); |
179 | fiz2 = _mm_setzero_ps(); |
180 | fix3 = _mm_setzero_ps(); |
181 | fiy3 = _mm_setzero_ps(); |
182 | fiz3 = _mm_setzero_ps(); |
183 | |
184 | /* Reset potential sums */ |
185 | velecsum = _mm_setzero_ps(); |
186 | vvdwsum = _mm_setzero_ps(); |
187 | |
188 | /* Start inner kernel loop */ |
189 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
190 | { |
191 | |
192 | /* Get j neighbor index, and coordinate index */ |
193 | jnrA = jjnr[jidx]; |
194 | jnrB = jjnr[jidx+1]; |
195 | jnrC = jjnr[jidx+2]; |
196 | jnrD = jjnr[jidx+3]; |
197 | j_coord_offsetA = DIM3*jnrA; |
198 | j_coord_offsetB = DIM3*jnrB; |
199 | j_coord_offsetC = DIM3*jnrC; |
200 | j_coord_offsetD = DIM3*jnrD; |
201 | |
202 | /* load j atom coordinates */ |
203 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
204 | x+j_coord_offsetC,x+j_coord_offsetD, |
205 | &jx0,&jy0,&jz0); |
206 | |
207 | /* Calculate displacement vector */ |
208 | dx00 = _mm_sub_ps(ix0,jx0); |
209 | dy00 = _mm_sub_ps(iy0,jy0); |
210 | dz00 = _mm_sub_ps(iz0,jz0); |
211 | dx10 = _mm_sub_ps(ix1,jx0); |
212 | dy10 = _mm_sub_ps(iy1,jy0); |
213 | dz10 = _mm_sub_ps(iz1,jz0); |
214 | dx20 = _mm_sub_ps(ix2,jx0); |
215 | dy20 = _mm_sub_ps(iy2,jy0); |
216 | dz20 = _mm_sub_ps(iz2,jz0); |
217 | dx30 = _mm_sub_ps(ix3,jx0); |
218 | dy30 = _mm_sub_ps(iy3,jy0); |
219 | dz30 = _mm_sub_ps(iz3,jz0); |
220 | |
221 | /* Calculate squared distance and things based on it */ |
222 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
223 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
224 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
225 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
226 | |
227 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
228 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
229 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
230 | |
231 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
232 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
233 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
234 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
235 | |
236 | /* Load parameters for j particles */ |
237 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
238 | charge+jnrC+0,charge+jnrD+0); |
239 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
240 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
241 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
242 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
243 | |
244 | fjx0 = _mm_setzero_ps(); |
245 | fjy0 = _mm_setzero_ps(); |
246 | fjz0 = _mm_setzero_ps(); |
247 | |
248 | /************************** |
249 | * CALCULATE INTERACTIONS * |
250 | **************************/ |
251 | |
252 | /* Compute parameters for interactions between i and j atoms */ |
253 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
254 | vdwparam+vdwioffset0+vdwjidx0B, |
255 | vdwparam+vdwioffset0+vdwjidx0C, |
256 | vdwparam+vdwioffset0+vdwjidx0D, |
257 | &c6_00,&c12_00); |
258 | |
259 | /* LENNARD-JONES DISPERSION/REPULSION */ |
260 | |
261 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
262 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
263 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
264 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
265 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
266 | |
267 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
268 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
269 | |
270 | fscal = fvdw; |
271 | |
272 | /* Calculate temporary vectorial force */ |
273 | tx = _mm_mul_ps(fscal,dx00); |
274 | ty = _mm_mul_ps(fscal,dy00); |
275 | tz = _mm_mul_ps(fscal,dz00); |
276 | |
277 | /* Update vectorial force */ |
278 | fix0 = _mm_add_ps(fix0,tx); |
279 | fiy0 = _mm_add_ps(fiy0,ty); |
280 | fiz0 = _mm_add_ps(fiz0,tz); |
281 | |
282 | fjx0 = _mm_add_ps(fjx0,tx); |
283 | fjy0 = _mm_add_ps(fjy0,ty); |
284 | fjz0 = _mm_add_ps(fjz0,tz); |
285 | |
286 | /************************** |
287 | * CALCULATE INTERACTIONS * |
288 | **************************/ |
289 | |
290 | /* Compute parameters for interactions between i and j atoms */ |
291 | qq10 = _mm_mul_ps(iq1,jq0); |
292 | |
293 | /* REACTION-FIELD ELECTROSTATICS */ |
294 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
295 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
296 | |
297 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
298 | velecsum = _mm_add_ps(velecsum,velec); |
299 | |
300 | fscal = felec; |
301 | |
302 | /* Calculate temporary vectorial force */ |
303 | tx = _mm_mul_ps(fscal,dx10); |
304 | ty = _mm_mul_ps(fscal,dy10); |
305 | tz = _mm_mul_ps(fscal,dz10); |
306 | |
307 | /* Update vectorial force */ |
308 | fix1 = _mm_add_ps(fix1,tx); |
309 | fiy1 = _mm_add_ps(fiy1,ty); |
310 | fiz1 = _mm_add_ps(fiz1,tz); |
311 | |
312 | fjx0 = _mm_add_ps(fjx0,tx); |
313 | fjy0 = _mm_add_ps(fjy0,ty); |
314 | fjz0 = _mm_add_ps(fjz0,tz); |
315 | |
316 | /************************** |
317 | * CALCULATE INTERACTIONS * |
318 | **************************/ |
319 | |
320 | /* Compute parameters for interactions between i and j atoms */ |
321 | qq20 = _mm_mul_ps(iq2,jq0); |
322 | |
323 | /* REACTION-FIELD ELECTROSTATICS */ |
324 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
325 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
326 | |
327 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
328 | velecsum = _mm_add_ps(velecsum,velec); |
329 | |
330 | fscal = felec; |
331 | |
332 | /* Calculate temporary vectorial force */ |
333 | tx = _mm_mul_ps(fscal,dx20); |
334 | ty = _mm_mul_ps(fscal,dy20); |
335 | tz = _mm_mul_ps(fscal,dz20); |
336 | |
337 | /* Update vectorial force */ |
338 | fix2 = _mm_add_ps(fix2,tx); |
339 | fiy2 = _mm_add_ps(fiy2,ty); |
340 | fiz2 = _mm_add_ps(fiz2,tz); |
341 | |
342 | fjx0 = _mm_add_ps(fjx0,tx); |
343 | fjy0 = _mm_add_ps(fjy0,ty); |
344 | fjz0 = _mm_add_ps(fjz0,tz); |
345 | |
346 | /************************** |
347 | * CALCULATE INTERACTIONS * |
348 | **************************/ |
349 | |
350 | /* Compute parameters for interactions between i and j atoms */ |
351 | qq30 = _mm_mul_ps(iq3,jq0); |
352 | |
353 | /* REACTION-FIELD ELECTROSTATICS */ |
354 | velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf)); |
355 | felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2)); |
356 | |
357 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
358 | velecsum = _mm_add_ps(velecsum,velec); |
359 | |
360 | fscal = felec; |
361 | |
362 | /* Calculate temporary vectorial force */ |
363 | tx = _mm_mul_ps(fscal,dx30); |
364 | ty = _mm_mul_ps(fscal,dy30); |
365 | tz = _mm_mul_ps(fscal,dz30); |
366 | |
367 | /* Update vectorial force */ |
368 | fix3 = _mm_add_ps(fix3,tx); |
369 | fiy3 = _mm_add_ps(fiy3,ty); |
370 | fiz3 = _mm_add_ps(fiz3,tz); |
371 | |
372 | fjx0 = _mm_add_ps(fjx0,tx); |
373 | fjy0 = _mm_add_ps(fjy0,ty); |
374 | fjz0 = _mm_add_ps(fjz0,tz); |
375 | |
376 | fjptrA = f+j_coord_offsetA; |
377 | fjptrB = f+j_coord_offsetB; |
378 | fjptrC = f+j_coord_offsetC; |
379 | fjptrD = f+j_coord_offsetD; |
380 | |
381 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
382 | |
383 | /* Inner loop uses 128 flops */ |
384 | } |
385 | |
386 | if(jidx<j_index_end) |
387 | { |
388 | |
389 | /* Get j neighbor index, and coordinate index */ |
390 | jnrlistA = jjnr[jidx]; |
391 | jnrlistB = jjnr[jidx+1]; |
392 | jnrlistC = jjnr[jidx+2]; |
393 | jnrlistD = jjnr[jidx+3]; |
394 | /* Sign of each element will be negative for non-real atoms. |
395 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
396 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
397 | */ |
398 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
399 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
400 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
401 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
402 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
403 | j_coord_offsetA = DIM3*jnrA; |
404 | j_coord_offsetB = DIM3*jnrB; |
405 | j_coord_offsetC = DIM3*jnrC; |
406 | j_coord_offsetD = DIM3*jnrD; |
407 | |
408 | /* load j atom coordinates */ |
409 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
410 | x+j_coord_offsetC,x+j_coord_offsetD, |
411 | &jx0,&jy0,&jz0); |
412 | |
413 | /* Calculate displacement vector */ |
414 | dx00 = _mm_sub_ps(ix0,jx0); |
415 | dy00 = _mm_sub_ps(iy0,jy0); |
416 | dz00 = _mm_sub_ps(iz0,jz0); |
417 | dx10 = _mm_sub_ps(ix1,jx0); |
418 | dy10 = _mm_sub_ps(iy1,jy0); |
419 | dz10 = _mm_sub_ps(iz1,jz0); |
420 | dx20 = _mm_sub_ps(ix2,jx0); |
421 | dy20 = _mm_sub_ps(iy2,jy0); |
422 | dz20 = _mm_sub_ps(iz2,jz0); |
423 | dx30 = _mm_sub_ps(ix3,jx0); |
424 | dy30 = _mm_sub_ps(iy3,jy0); |
425 | dz30 = _mm_sub_ps(iz3,jz0); |
426 | |
427 | /* Calculate squared distance and things based on it */ |
428 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
429 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
430 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
431 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
432 | |
433 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
434 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
435 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
436 | |
437 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
438 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
439 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
440 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
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 | /* Compute parameters for interactions between i and j atoms */ |
459 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
460 | vdwparam+vdwioffset0+vdwjidx0B, |
461 | vdwparam+vdwioffset0+vdwjidx0C, |
462 | vdwparam+vdwioffset0+vdwjidx0D, |
463 | &c6_00,&c12_00); |
464 | |
465 | /* LENNARD-JONES DISPERSION/REPULSION */ |
466 | |
467 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
468 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
469 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
470 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
471 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
472 | |
473 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
474 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
475 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
476 | |
477 | fscal = fvdw; |
478 | |
479 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
480 | |
481 | /* Calculate temporary vectorial force */ |
482 | tx = _mm_mul_ps(fscal,dx00); |
483 | ty = _mm_mul_ps(fscal,dy00); |
484 | tz = _mm_mul_ps(fscal,dz00); |
485 | |
486 | /* Update vectorial force */ |
487 | fix0 = _mm_add_ps(fix0,tx); |
488 | fiy0 = _mm_add_ps(fiy0,ty); |
489 | fiz0 = _mm_add_ps(fiz0,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 | qq10 = _mm_mul_ps(iq1,jq0); |
501 | |
502 | /* REACTION-FIELD ELECTROSTATICS */ |
503 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
504 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),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,dx10); |
516 | ty = _mm_mul_ps(fscal,dy10); |
517 | tz = _mm_mul_ps(fscal,dz10); |
518 | |
519 | /* Update vectorial force */ |
520 | fix1 = _mm_add_ps(fix1,tx); |
521 | fiy1 = _mm_add_ps(fiy1,ty); |
522 | fiz1 = _mm_add_ps(fiz1,tz); |
523 | |
524 | fjx0 = _mm_add_ps(fjx0,tx); |
525 | fjy0 = _mm_add_ps(fjy0,ty); |
526 | fjz0 = _mm_add_ps(fjz0,tz); |
527 | |
528 | /************************** |
529 | * CALCULATE INTERACTIONS * |
530 | **************************/ |
531 | |
532 | /* Compute parameters for interactions between i and j atoms */ |
533 | qq20 = _mm_mul_ps(iq2,jq0); |
534 | |
535 | /* REACTION-FIELD ELECTROSTATICS */ |
536 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
537 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
538 | |
539 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
540 | velec = _mm_andnot_ps(dummy_mask,velec); |
541 | velecsum = _mm_add_ps(velecsum,velec); |
542 | |
543 | fscal = felec; |
544 | |
545 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
546 | |
547 | /* Calculate temporary vectorial force */ |
548 | tx = _mm_mul_ps(fscal,dx20); |
549 | ty = _mm_mul_ps(fscal,dy20); |
550 | tz = _mm_mul_ps(fscal,dz20); |
551 | |
552 | /* Update vectorial force */ |
553 | fix2 = _mm_add_ps(fix2,tx); |
554 | fiy2 = _mm_add_ps(fiy2,ty); |
555 | fiz2 = _mm_add_ps(fiz2,tz); |
556 | |
557 | fjx0 = _mm_add_ps(fjx0,tx); |
558 | fjy0 = _mm_add_ps(fjy0,ty); |
559 | fjz0 = _mm_add_ps(fjz0,tz); |
560 | |
561 | /************************** |
562 | * CALCULATE INTERACTIONS * |
563 | **************************/ |
564 | |
565 | /* Compute parameters for interactions between i and j atoms */ |
566 | qq30 = _mm_mul_ps(iq3,jq0); |
567 | |
568 | /* REACTION-FIELD ELECTROSTATICS */ |
569 | velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf)); |
570 | felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2)); |
571 | |
572 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
573 | velec = _mm_andnot_ps(dummy_mask,velec); |
574 | velecsum = _mm_add_ps(velecsum,velec); |
575 | |
576 | fscal = felec; |
577 | |
578 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
579 | |
580 | /* Calculate temporary vectorial force */ |
581 | tx = _mm_mul_ps(fscal,dx30); |
582 | ty = _mm_mul_ps(fscal,dy30); |
583 | tz = _mm_mul_ps(fscal,dz30); |
584 | |
585 | /* Update vectorial force */ |
586 | fix3 = _mm_add_ps(fix3,tx); |
587 | fiy3 = _mm_add_ps(fiy3,ty); |
588 | fiz3 = _mm_add_ps(fiz3,tz); |
589 | |
590 | fjx0 = _mm_add_ps(fjx0,tx); |
591 | fjy0 = _mm_add_ps(fjy0,ty); |
592 | fjz0 = _mm_add_ps(fjz0,tz); |
593 | |
594 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
595 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
596 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
597 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
598 | |
599 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
600 | |
601 | /* Inner loop uses 128 flops */ |
602 | } |
603 | |
604 | /* End of innermost loop */ |
605 | |
606 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
607 | f+i_coord_offset,fshift+i_shift_offset); |
608 | |
609 | ggid = gid[iidx]; |
610 | /* Update potential energies */ |
611 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
612 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
613 | |
614 | /* Increment number of inner iterations */ |
615 | inneriter += j_index_end - j_index_start; |
616 | |
617 | /* Outer loop uses 26 flops */ |
618 | } |
619 | |
620 | /* Increment number of outer iterations */ |
621 | outeriter += nri; |
622 | |
623 | /* Update outer/inner flops */ |
624 | |
625 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*128)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_VF] += outeriter*26 + inneriter *128; |
626 | } |
627 | /* |
628 | * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_sse4_1_single |
629 | * Electrostatics interaction: ReactionField |
630 | * VdW interaction: LennardJones |
631 | * Geometry: Water4-Particle |
632 | * Calculate force/pot: Force |
633 | */ |
634 | void |
635 | nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_sse4_1_single |
636 | (t_nblist * gmx_restrict nlist, |
637 | rvec * gmx_restrict xx, |
638 | rvec * gmx_restrict ff, |
639 | t_forcerec * gmx_restrict fr, |
640 | t_mdatoms * gmx_restrict mdatoms, |
641 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
642 | t_nrnb * gmx_restrict nrnb) |
643 | { |
644 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
645 | * just 0 for non-waters. |
646 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
647 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
648 | */ |
649 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
650 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
651 | int jnrA,jnrB,jnrC,jnrD; |
652 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
653 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
654 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
655 | real rcutoff_scalar; |
656 | real *shiftvec,*fshift,*x,*f; |
657 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
658 | real scratch[4*DIM3]; |
659 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
660 | int vdwioffset0; |
661 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
662 | int vdwioffset1; |
663 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
664 | int vdwioffset2; |
665 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
666 | int vdwioffset3; |
667 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
668 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
669 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
670 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
671 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
672 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
673 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
674 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
675 | real *charge; |
676 | int nvdwtype; |
677 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
678 | int *vdwtype; |
679 | real *vdwparam; |
680 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
681 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
682 | __m128 dummy_mask,cutoff_mask; |
683 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
684 | __m128 one = _mm_set1_ps(1.0); |
685 | __m128 two = _mm_set1_ps(2.0); |
686 | x = xx[0]; |
687 | f = ff[0]; |
688 | |
689 | nri = nlist->nri; |
690 | iinr = nlist->iinr; |
691 | jindex = nlist->jindex; |
692 | jjnr = nlist->jjnr; |
693 | shiftidx = nlist->shift; |
694 | gid = nlist->gid; |
695 | shiftvec = fr->shift_vec[0]; |
696 | fshift = fr->fshift[0]; |
697 | facel = _mm_set1_ps(fr->epsfac); |
698 | charge = mdatoms->chargeA; |
699 | krf = _mm_set1_ps(fr->ic->k_rf); |
700 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
701 | crf = _mm_set1_ps(fr->ic->c_rf); |
702 | nvdwtype = fr->ntype; |
703 | vdwparam = fr->nbfp; |
704 | vdwtype = mdatoms->typeA; |
705 | |
706 | /* Setup water-specific parameters */ |
707 | inr = nlist->iinr[0]; |
708 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
709 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
710 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
711 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
712 | |
713 | /* Avoid stupid compiler warnings */ |
714 | jnrA = jnrB = jnrC = jnrD = 0; |
715 | j_coord_offsetA = 0; |
716 | j_coord_offsetB = 0; |
717 | j_coord_offsetC = 0; |
718 | j_coord_offsetD = 0; |
719 | |
720 | outeriter = 0; |
721 | inneriter = 0; |
722 | |
723 | for(iidx=0;iidx<4*DIM3;iidx++) |
724 | { |
725 | scratch[iidx] = 0.0; |
726 | } |
727 | |
728 | /* Start outer loop over neighborlists */ |
729 | for(iidx=0; iidx<nri; iidx++) |
730 | { |
731 | /* Load shift vector for this list */ |
732 | i_shift_offset = DIM3*shiftidx[iidx]; |
733 | |
734 | /* Load limits for loop over neighbors */ |
735 | j_index_start = jindex[iidx]; |
736 | j_index_end = jindex[iidx+1]; |
737 | |
738 | /* Get outer coordinate index */ |
739 | inr = iinr[iidx]; |
740 | i_coord_offset = DIM3*inr; |
741 | |
742 | /* Load i particle coords and add shift vector */ |
743 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
744 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
745 | |
746 | fix0 = _mm_setzero_ps(); |
747 | fiy0 = _mm_setzero_ps(); |
748 | fiz0 = _mm_setzero_ps(); |
749 | fix1 = _mm_setzero_ps(); |
750 | fiy1 = _mm_setzero_ps(); |
751 | fiz1 = _mm_setzero_ps(); |
752 | fix2 = _mm_setzero_ps(); |
753 | fiy2 = _mm_setzero_ps(); |
754 | fiz2 = _mm_setzero_ps(); |
755 | fix3 = _mm_setzero_ps(); |
756 | fiy3 = _mm_setzero_ps(); |
757 | fiz3 = _mm_setzero_ps(); |
758 | |
759 | /* Start inner kernel loop */ |
760 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
761 | { |
762 | |
763 | /* Get j neighbor index, and coordinate index */ |
764 | jnrA = jjnr[jidx]; |
765 | jnrB = jjnr[jidx+1]; |
766 | jnrC = jjnr[jidx+2]; |
767 | jnrD = jjnr[jidx+3]; |
768 | j_coord_offsetA = DIM3*jnrA; |
769 | j_coord_offsetB = DIM3*jnrB; |
770 | j_coord_offsetC = DIM3*jnrC; |
771 | j_coord_offsetD = DIM3*jnrD; |
772 | |
773 | /* load j atom coordinates */ |
774 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
775 | x+j_coord_offsetC,x+j_coord_offsetD, |
776 | &jx0,&jy0,&jz0); |
777 | |
778 | /* Calculate displacement vector */ |
779 | dx00 = _mm_sub_ps(ix0,jx0); |
780 | dy00 = _mm_sub_ps(iy0,jy0); |
781 | dz00 = _mm_sub_ps(iz0,jz0); |
782 | dx10 = _mm_sub_ps(ix1,jx0); |
783 | dy10 = _mm_sub_ps(iy1,jy0); |
784 | dz10 = _mm_sub_ps(iz1,jz0); |
785 | dx20 = _mm_sub_ps(ix2,jx0); |
786 | dy20 = _mm_sub_ps(iy2,jy0); |
787 | dz20 = _mm_sub_ps(iz2,jz0); |
788 | dx30 = _mm_sub_ps(ix3,jx0); |
789 | dy30 = _mm_sub_ps(iy3,jy0); |
790 | dz30 = _mm_sub_ps(iz3,jz0); |
791 | |
792 | /* Calculate squared distance and things based on it */ |
793 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
794 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
795 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
796 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
797 | |
798 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
799 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
800 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
801 | |
802 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
803 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
804 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
805 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
806 | |
807 | /* Load parameters for j particles */ |
808 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
809 | charge+jnrC+0,charge+jnrD+0); |
810 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
811 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
812 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
813 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
814 | |
815 | fjx0 = _mm_setzero_ps(); |
816 | fjy0 = _mm_setzero_ps(); |
817 | fjz0 = _mm_setzero_ps(); |
818 | |
819 | /************************** |
820 | * CALCULATE INTERACTIONS * |
821 | **************************/ |
822 | |
823 | /* Compute parameters for interactions between i and j atoms */ |
824 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
825 | vdwparam+vdwioffset0+vdwjidx0B, |
826 | vdwparam+vdwioffset0+vdwjidx0C, |
827 | vdwparam+vdwioffset0+vdwjidx0D, |
828 | &c6_00,&c12_00); |
829 | |
830 | /* LENNARD-JONES DISPERSION/REPULSION */ |
831 | |
832 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
833 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
834 | |
835 | fscal = fvdw; |
836 | |
837 | /* Calculate temporary vectorial force */ |
838 | tx = _mm_mul_ps(fscal,dx00); |
839 | ty = _mm_mul_ps(fscal,dy00); |
840 | tz = _mm_mul_ps(fscal,dz00); |
841 | |
842 | /* Update vectorial force */ |
843 | fix0 = _mm_add_ps(fix0,tx); |
844 | fiy0 = _mm_add_ps(fiy0,ty); |
845 | fiz0 = _mm_add_ps(fiz0,tz); |
846 | |
847 | fjx0 = _mm_add_ps(fjx0,tx); |
848 | fjy0 = _mm_add_ps(fjy0,ty); |
849 | fjz0 = _mm_add_ps(fjz0,tz); |
850 | |
851 | /************************** |
852 | * CALCULATE INTERACTIONS * |
853 | **************************/ |
854 | |
855 | /* Compute parameters for interactions between i and j atoms */ |
856 | qq10 = _mm_mul_ps(iq1,jq0); |
857 | |
858 | /* REACTION-FIELD ELECTROSTATICS */ |
859 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
860 | |
861 | fscal = felec; |
862 | |
863 | /* Calculate temporary vectorial force */ |
864 | tx = _mm_mul_ps(fscal,dx10); |
865 | ty = _mm_mul_ps(fscal,dy10); |
866 | tz = _mm_mul_ps(fscal,dz10); |
867 | |
868 | /* Update vectorial force */ |
869 | fix1 = _mm_add_ps(fix1,tx); |
870 | fiy1 = _mm_add_ps(fiy1,ty); |
871 | fiz1 = _mm_add_ps(fiz1,tz); |
872 | |
873 | fjx0 = _mm_add_ps(fjx0,tx); |
874 | fjy0 = _mm_add_ps(fjy0,ty); |
875 | fjz0 = _mm_add_ps(fjz0,tz); |
876 | |
877 | /************************** |
878 | * CALCULATE INTERACTIONS * |
879 | **************************/ |
880 | |
881 | /* Compute parameters for interactions between i and j atoms */ |
882 | qq20 = _mm_mul_ps(iq2,jq0); |
883 | |
884 | /* REACTION-FIELD ELECTROSTATICS */ |
885 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
886 | |
887 | fscal = felec; |
888 | |
889 | /* Calculate temporary vectorial force */ |
890 | tx = _mm_mul_ps(fscal,dx20); |
891 | ty = _mm_mul_ps(fscal,dy20); |
892 | tz = _mm_mul_ps(fscal,dz20); |
893 | |
894 | /* Update vectorial force */ |
895 | fix2 = _mm_add_ps(fix2,tx); |
896 | fiy2 = _mm_add_ps(fiy2,ty); |
897 | fiz2 = _mm_add_ps(fiz2,tz); |
898 | |
899 | fjx0 = _mm_add_ps(fjx0,tx); |
900 | fjy0 = _mm_add_ps(fjy0,ty); |
901 | fjz0 = _mm_add_ps(fjz0,tz); |
902 | |
903 | /************************** |
904 | * CALCULATE INTERACTIONS * |
905 | **************************/ |
906 | |
907 | /* Compute parameters for interactions between i and j atoms */ |
908 | qq30 = _mm_mul_ps(iq3,jq0); |
909 | |
910 | /* REACTION-FIELD ELECTROSTATICS */ |
911 | felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2)); |
912 | |
913 | fscal = felec; |
914 | |
915 | /* Calculate temporary vectorial force */ |
916 | tx = _mm_mul_ps(fscal,dx30); |
917 | ty = _mm_mul_ps(fscal,dy30); |
918 | tz = _mm_mul_ps(fscal,dz30); |
919 | |
920 | /* Update vectorial force */ |
921 | fix3 = _mm_add_ps(fix3,tx); |
922 | fiy3 = _mm_add_ps(fiy3,ty); |
923 | fiz3 = _mm_add_ps(fiz3,tz); |
924 | |
925 | fjx0 = _mm_add_ps(fjx0,tx); |
926 | fjy0 = _mm_add_ps(fjy0,ty); |
927 | fjz0 = _mm_add_ps(fjz0,tz); |
928 | |
929 | fjptrA = f+j_coord_offsetA; |
930 | fjptrB = f+j_coord_offsetB; |
931 | fjptrC = f+j_coord_offsetC; |
932 | fjptrD = f+j_coord_offsetD; |
933 | |
934 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
935 | |
936 | /* Inner loop uses 108 flops */ |
937 | } |
938 | |
939 | if(jidx<j_index_end) |
940 | { |
941 | |
942 | /* Get j neighbor index, and coordinate index */ |
943 | jnrlistA = jjnr[jidx]; |
944 | jnrlistB = jjnr[jidx+1]; |
945 | jnrlistC = jjnr[jidx+2]; |
946 | jnrlistD = jjnr[jidx+3]; |
947 | /* Sign of each element will be negative for non-real atoms. |
948 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
949 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
950 | */ |
951 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
952 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
953 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
954 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
955 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
956 | j_coord_offsetA = DIM3*jnrA; |
957 | j_coord_offsetB = DIM3*jnrB; |
958 | j_coord_offsetC = DIM3*jnrC; |
959 | j_coord_offsetD = DIM3*jnrD; |
960 | |
961 | /* load j atom coordinates */ |
962 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
963 | x+j_coord_offsetC,x+j_coord_offsetD, |
964 | &jx0,&jy0,&jz0); |
965 | |
966 | /* Calculate displacement vector */ |
967 | dx00 = _mm_sub_ps(ix0,jx0); |
968 | dy00 = _mm_sub_ps(iy0,jy0); |
969 | dz00 = _mm_sub_ps(iz0,jz0); |
970 | dx10 = _mm_sub_ps(ix1,jx0); |
971 | dy10 = _mm_sub_ps(iy1,jy0); |
972 | dz10 = _mm_sub_ps(iz1,jz0); |
973 | dx20 = _mm_sub_ps(ix2,jx0); |
974 | dy20 = _mm_sub_ps(iy2,jy0); |
975 | dz20 = _mm_sub_ps(iz2,jz0); |
976 | dx30 = _mm_sub_ps(ix3,jx0); |
977 | dy30 = _mm_sub_ps(iy3,jy0); |
978 | dz30 = _mm_sub_ps(iz3,jz0); |
979 | |
980 | /* Calculate squared distance and things based on it */ |
981 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
982 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
983 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
984 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
985 | |
986 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
987 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
988 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
989 | |
990 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
991 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
992 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
993 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
994 | |
995 | /* Load parameters for j particles */ |
996 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
997 | charge+jnrC+0,charge+jnrD+0); |
998 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
999 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1000 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1001 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1002 | |
1003 | fjx0 = _mm_setzero_ps(); |
1004 | fjy0 = _mm_setzero_ps(); |
1005 | fjz0 = _mm_setzero_ps(); |
1006 | |
1007 | /************************** |
1008 | * CALCULATE INTERACTIONS * |
1009 | **************************/ |
1010 | |
1011 | /* Compute parameters for interactions between i and j atoms */ |
1012 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1013 | vdwparam+vdwioffset0+vdwjidx0B, |
1014 | vdwparam+vdwioffset0+vdwjidx0C, |
1015 | vdwparam+vdwioffset0+vdwjidx0D, |
1016 | &c6_00,&c12_00); |
1017 | |
1018 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1019 | |
1020 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1021 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1022 | |
1023 | fscal = fvdw; |
1024 | |
1025 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1026 | |
1027 | /* Calculate temporary vectorial force */ |
1028 | tx = _mm_mul_ps(fscal,dx00); |
1029 | ty = _mm_mul_ps(fscal,dy00); |
1030 | tz = _mm_mul_ps(fscal,dz00); |
1031 | |
1032 | /* Update vectorial force */ |
1033 | fix0 = _mm_add_ps(fix0,tx); |
1034 | fiy0 = _mm_add_ps(fiy0,ty); |
1035 | fiz0 = _mm_add_ps(fiz0,tz); |
1036 | |
1037 | fjx0 = _mm_add_ps(fjx0,tx); |
1038 | fjy0 = _mm_add_ps(fjy0,ty); |
1039 | fjz0 = _mm_add_ps(fjz0,tz); |
1040 | |
1041 | /************************** |
1042 | * CALCULATE INTERACTIONS * |
1043 | **************************/ |
1044 | |
1045 | /* Compute parameters for interactions between i and j atoms */ |
1046 | qq10 = _mm_mul_ps(iq1,jq0); |
1047 | |
1048 | /* REACTION-FIELD ELECTROSTATICS */ |
1049 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
1050 | |
1051 | fscal = felec; |
1052 | |
1053 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1054 | |
1055 | /* Calculate temporary vectorial force */ |
1056 | tx = _mm_mul_ps(fscal,dx10); |
1057 | ty = _mm_mul_ps(fscal,dy10); |
1058 | tz = _mm_mul_ps(fscal,dz10); |
1059 | |
1060 | /* Update vectorial force */ |
1061 | fix1 = _mm_add_ps(fix1,tx); |
1062 | fiy1 = _mm_add_ps(fiy1,ty); |
1063 | fiz1 = _mm_add_ps(fiz1,tz); |
1064 | |
1065 | fjx0 = _mm_add_ps(fjx0,tx); |
1066 | fjy0 = _mm_add_ps(fjy0,ty); |
1067 | fjz0 = _mm_add_ps(fjz0,tz); |
1068 | |
1069 | /************************** |
1070 | * CALCULATE INTERACTIONS * |
1071 | **************************/ |
1072 | |
1073 | /* Compute parameters for interactions between i and j atoms */ |
1074 | qq20 = _mm_mul_ps(iq2,jq0); |
1075 | |
1076 | /* REACTION-FIELD ELECTROSTATICS */ |
1077 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
1078 | |
1079 | fscal = felec; |
1080 | |
1081 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1082 | |
1083 | /* Calculate temporary vectorial force */ |
1084 | tx = _mm_mul_ps(fscal,dx20); |
1085 | ty = _mm_mul_ps(fscal,dy20); |
1086 | tz = _mm_mul_ps(fscal,dz20); |
1087 | |
1088 | /* Update vectorial force */ |
1089 | fix2 = _mm_add_ps(fix2,tx); |
1090 | fiy2 = _mm_add_ps(fiy2,ty); |
1091 | fiz2 = _mm_add_ps(fiz2,tz); |
1092 | |
1093 | fjx0 = _mm_add_ps(fjx0,tx); |
1094 | fjy0 = _mm_add_ps(fjy0,ty); |
1095 | fjz0 = _mm_add_ps(fjz0,tz); |
1096 | |
1097 | /************************** |
1098 | * CALCULATE INTERACTIONS * |
1099 | **************************/ |
1100 | |
1101 | /* Compute parameters for interactions between i and j atoms */ |
1102 | qq30 = _mm_mul_ps(iq3,jq0); |
1103 | |
1104 | /* REACTION-FIELD ELECTROSTATICS */ |
1105 | felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2)); |
1106 | |
1107 | fscal = felec; |
1108 | |
1109 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1110 | |
1111 | /* Calculate temporary vectorial force */ |
1112 | tx = _mm_mul_ps(fscal,dx30); |
1113 | ty = _mm_mul_ps(fscal,dy30); |
1114 | tz = _mm_mul_ps(fscal,dz30); |
1115 | |
1116 | /* Update vectorial force */ |
1117 | fix3 = _mm_add_ps(fix3,tx); |
1118 | fiy3 = _mm_add_ps(fiy3,ty); |
1119 | fiz3 = _mm_add_ps(fiz3,tz); |
1120 | |
1121 | fjx0 = _mm_add_ps(fjx0,tx); |
1122 | fjy0 = _mm_add_ps(fjy0,ty); |
1123 | fjz0 = _mm_add_ps(fjz0,tz); |
1124 | |
1125 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1126 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1127 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1128 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1129 | |
1130 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1131 | |
1132 | /* Inner loop uses 108 flops */ |
1133 | } |
1134 | |
1135 | /* End of innermost loop */ |
1136 | |
1137 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
1138 | f+i_coord_offset,fshift+i_shift_offset); |
1139 | |
1140 | /* Increment number of inner iterations */ |
1141 | inneriter += j_index_end - j_index_start; |
1142 | |
1143 | /* Outer loop uses 24 flops */ |
1144 | } |
1145 | |
1146 | /* Increment number of outer iterations */ |
1147 | outeriter += nri; |
1148 | |
1149 | /* Update outer/inner flops */ |
1150 | |
1151 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*108)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_F] += outeriter*24 + inneriter *108; |
1152 | } |