File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecCoul_VdwLJ_GeomW4P1_sse4_1_single.c |
Location: | line 691, column 5 |
Description: | Value stored to 'gid' 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_ElecCoul_VdwLJ_GeomW4P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Coulomb |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Water4-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecCoul_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); |
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 | nvdwtype = fr->ntype; |
125 | vdwparam = fr->nbfp; |
126 | vdwtype = mdatoms->typeA; |
127 | |
128 | /* Setup water-specific parameters */ |
129 | inr = nlist->iinr[0]; |
130 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
131 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
132 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
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; |
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_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
166 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
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 | fix3 = _mm_setzero_ps(); |
178 | fiy3 = _mm_setzero_ps(); |
179 | fiz3 = _mm_setzero_ps(); |
180 | |
181 | /* Reset potential sums */ |
182 | velecsum = _mm_setzero_ps(); |
183 | vvdwsum = _mm_setzero_ps(); |
184 | |
185 | /* Start inner kernel loop */ |
186 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
187 | { |
188 | |
189 | /* Get j neighbor index, and coordinate index */ |
190 | jnrA = jjnr[jidx]; |
191 | jnrB = jjnr[jidx+1]; |
192 | jnrC = jjnr[jidx+2]; |
193 | jnrD = jjnr[jidx+3]; |
194 | j_coord_offsetA = DIM3*jnrA; |
195 | j_coord_offsetB = DIM3*jnrB; |
196 | j_coord_offsetC = DIM3*jnrC; |
197 | j_coord_offsetD = DIM3*jnrD; |
198 | |
199 | /* load j atom coordinates */ |
200 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
201 | x+j_coord_offsetC,x+j_coord_offsetD, |
202 | &jx0,&jy0,&jz0); |
203 | |
204 | /* Calculate displacement vector */ |
205 | dx00 = _mm_sub_ps(ix0,jx0); |
206 | dy00 = _mm_sub_ps(iy0,jy0); |
207 | dz00 = _mm_sub_ps(iz0,jz0); |
208 | dx10 = _mm_sub_ps(ix1,jx0); |
209 | dy10 = _mm_sub_ps(iy1,jy0); |
210 | dz10 = _mm_sub_ps(iz1,jz0); |
211 | dx20 = _mm_sub_ps(ix2,jx0); |
212 | dy20 = _mm_sub_ps(iy2,jy0); |
213 | dz20 = _mm_sub_ps(iz2,jz0); |
214 | dx30 = _mm_sub_ps(ix3,jx0); |
215 | dy30 = _mm_sub_ps(iy3,jy0); |
216 | dz30 = _mm_sub_ps(iz3,jz0); |
217 | |
218 | /* Calculate squared distance and things based on it */ |
219 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
220 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
221 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
222 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
223 | |
224 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
225 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
226 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
227 | |
228 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
229 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
230 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
231 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
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 | /* Compute parameters for interactions between i and j atoms */ |
250 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
251 | vdwparam+vdwioffset0+vdwjidx0B, |
252 | vdwparam+vdwioffset0+vdwjidx0C, |
253 | vdwparam+vdwioffset0+vdwjidx0D, |
254 | &c6_00,&c12_00); |
255 | |
256 | /* LENNARD-JONES DISPERSION/REPULSION */ |
257 | |
258 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
259 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
260 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
261 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
262 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
263 | |
264 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
265 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
266 | |
267 | fscal = fvdw; |
268 | |
269 | /* Calculate temporary vectorial force */ |
270 | tx = _mm_mul_ps(fscal,dx00); |
271 | ty = _mm_mul_ps(fscal,dy00); |
272 | tz = _mm_mul_ps(fscal,dz00); |
273 | |
274 | /* Update vectorial force */ |
275 | fix0 = _mm_add_ps(fix0,tx); |
276 | fiy0 = _mm_add_ps(fiy0,ty); |
277 | fiz0 = _mm_add_ps(fiz0,tz); |
278 | |
279 | fjx0 = _mm_add_ps(fjx0,tx); |
280 | fjy0 = _mm_add_ps(fjy0,ty); |
281 | fjz0 = _mm_add_ps(fjz0,tz); |
282 | |
283 | /************************** |
284 | * CALCULATE INTERACTIONS * |
285 | **************************/ |
286 | |
287 | /* Compute parameters for interactions between i and j atoms */ |
288 | qq10 = _mm_mul_ps(iq1,jq0); |
289 | |
290 | /* COULOMB ELECTROSTATICS */ |
291 | velec = _mm_mul_ps(qq10,rinv10); |
292 | felec = _mm_mul_ps(velec,rinvsq10); |
293 | |
294 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
295 | velecsum = _mm_add_ps(velecsum,velec); |
296 | |
297 | fscal = felec; |
298 | |
299 | /* Calculate temporary vectorial force */ |
300 | tx = _mm_mul_ps(fscal,dx10); |
301 | ty = _mm_mul_ps(fscal,dy10); |
302 | tz = _mm_mul_ps(fscal,dz10); |
303 | |
304 | /* Update vectorial force */ |
305 | fix1 = _mm_add_ps(fix1,tx); |
306 | fiy1 = _mm_add_ps(fiy1,ty); |
307 | fiz1 = _mm_add_ps(fiz1,tz); |
308 | |
309 | fjx0 = _mm_add_ps(fjx0,tx); |
310 | fjy0 = _mm_add_ps(fjy0,ty); |
311 | fjz0 = _mm_add_ps(fjz0,tz); |
312 | |
313 | /************************** |
314 | * CALCULATE INTERACTIONS * |
315 | **************************/ |
316 | |
317 | /* Compute parameters for interactions between i and j atoms */ |
318 | qq20 = _mm_mul_ps(iq2,jq0); |
319 | |
320 | /* COULOMB ELECTROSTATICS */ |
321 | velec = _mm_mul_ps(qq20,rinv20); |
322 | felec = _mm_mul_ps(velec,rinvsq20); |
323 | |
324 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
325 | velecsum = _mm_add_ps(velecsum,velec); |
326 | |
327 | fscal = felec; |
328 | |
329 | /* Calculate temporary vectorial force */ |
330 | tx = _mm_mul_ps(fscal,dx20); |
331 | ty = _mm_mul_ps(fscal,dy20); |
332 | tz = _mm_mul_ps(fscal,dz20); |
333 | |
334 | /* Update vectorial force */ |
335 | fix2 = _mm_add_ps(fix2,tx); |
336 | fiy2 = _mm_add_ps(fiy2,ty); |
337 | fiz2 = _mm_add_ps(fiz2,tz); |
338 | |
339 | fjx0 = _mm_add_ps(fjx0,tx); |
340 | fjy0 = _mm_add_ps(fjy0,ty); |
341 | fjz0 = _mm_add_ps(fjz0,tz); |
342 | |
343 | /************************** |
344 | * CALCULATE INTERACTIONS * |
345 | **************************/ |
346 | |
347 | /* Compute parameters for interactions between i and j atoms */ |
348 | qq30 = _mm_mul_ps(iq3,jq0); |
349 | |
350 | /* COULOMB ELECTROSTATICS */ |
351 | velec = _mm_mul_ps(qq30,rinv30); |
352 | felec = _mm_mul_ps(velec,rinvsq30); |
353 | |
354 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
355 | velecsum = _mm_add_ps(velecsum,velec); |
356 | |
357 | fscal = felec; |
358 | |
359 | /* Calculate temporary vectorial force */ |
360 | tx = _mm_mul_ps(fscal,dx30); |
361 | ty = _mm_mul_ps(fscal,dy30); |
362 | tz = _mm_mul_ps(fscal,dz30); |
363 | |
364 | /* Update vectorial force */ |
365 | fix3 = _mm_add_ps(fix3,tx); |
366 | fiy3 = _mm_add_ps(fiy3,ty); |
367 | fiz3 = _mm_add_ps(fiz3,tz); |
368 | |
369 | fjx0 = _mm_add_ps(fjx0,tx); |
370 | fjy0 = _mm_add_ps(fjy0,ty); |
371 | fjz0 = _mm_add_ps(fjz0,tz); |
372 | |
373 | fjptrA = f+j_coord_offsetA; |
374 | fjptrB = f+j_coord_offsetB; |
375 | fjptrC = f+j_coord_offsetC; |
376 | fjptrD = f+j_coord_offsetD; |
377 | |
378 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
379 | |
380 | /* Inner loop uses 116 flops */ |
381 | } |
382 | |
383 | if(jidx<j_index_end) |
384 | { |
385 | |
386 | /* Get j neighbor index, and coordinate index */ |
387 | jnrlistA = jjnr[jidx]; |
388 | jnrlistB = jjnr[jidx+1]; |
389 | jnrlistC = jjnr[jidx+2]; |
390 | jnrlistD = jjnr[jidx+3]; |
391 | /* Sign of each element will be negative for non-real atoms. |
392 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
393 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
394 | */ |
395 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
396 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
397 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
398 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
399 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
400 | j_coord_offsetA = DIM3*jnrA; |
401 | j_coord_offsetB = DIM3*jnrB; |
402 | j_coord_offsetC = DIM3*jnrC; |
403 | j_coord_offsetD = DIM3*jnrD; |
404 | |
405 | /* load j atom coordinates */ |
406 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
407 | x+j_coord_offsetC,x+j_coord_offsetD, |
408 | &jx0,&jy0,&jz0); |
409 | |
410 | /* Calculate displacement vector */ |
411 | dx00 = _mm_sub_ps(ix0,jx0); |
412 | dy00 = _mm_sub_ps(iy0,jy0); |
413 | dz00 = _mm_sub_ps(iz0,jz0); |
414 | dx10 = _mm_sub_ps(ix1,jx0); |
415 | dy10 = _mm_sub_ps(iy1,jy0); |
416 | dz10 = _mm_sub_ps(iz1,jz0); |
417 | dx20 = _mm_sub_ps(ix2,jx0); |
418 | dy20 = _mm_sub_ps(iy2,jy0); |
419 | dz20 = _mm_sub_ps(iz2,jz0); |
420 | dx30 = _mm_sub_ps(ix3,jx0); |
421 | dy30 = _mm_sub_ps(iy3,jy0); |
422 | dz30 = _mm_sub_ps(iz3,jz0); |
423 | |
424 | /* Calculate squared distance and things based on it */ |
425 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
426 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
427 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
428 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
429 | |
430 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
431 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
432 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
433 | |
434 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
435 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
436 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
437 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
438 | |
439 | /* Load parameters for j particles */ |
440 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
441 | charge+jnrC+0,charge+jnrD+0); |
442 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
443 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
444 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
445 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
446 | |
447 | fjx0 = _mm_setzero_ps(); |
448 | fjy0 = _mm_setzero_ps(); |
449 | fjz0 = _mm_setzero_ps(); |
450 | |
451 | /************************** |
452 | * CALCULATE INTERACTIONS * |
453 | **************************/ |
454 | |
455 | /* Compute parameters for interactions between i and j atoms */ |
456 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
457 | vdwparam+vdwioffset0+vdwjidx0B, |
458 | vdwparam+vdwioffset0+vdwjidx0C, |
459 | vdwparam+vdwioffset0+vdwjidx0D, |
460 | &c6_00,&c12_00); |
461 | |
462 | /* LENNARD-JONES DISPERSION/REPULSION */ |
463 | |
464 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
465 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
466 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
467 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
468 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
469 | |
470 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
471 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
472 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
473 | |
474 | fscal = fvdw; |
475 | |
476 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
477 | |
478 | /* Calculate temporary vectorial force */ |
479 | tx = _mm_mul_ps(fscal,dx00); |
480 | ty = _mm_mul_ps(fscal,dy00); |
481 | tz = _mm_mul_ps(fscal,dz00); |
482 | |
483 | /* Update vectorial force */ |
484 | fix0 = _mm_add_ps(fix0,tx); |
485 | fiy0 = _mm_add_ps(fiy0,ty); |
486 | fiz0 = _mm_add_ps(fiz0,tz); |
487 | |
488 | fjx0 = _mm_add_ps(fjx0,tx); |
489 | fjy0 = _mm_add_ps(fjy0,ty); |
490 | fjz0 = _mm_add_ps(fjz0,tz); |
491 | |
492 | /************************** |
493 | * CALCULATE INTERACTIONS * |
494 | **************************/ |
495 | |
496 | /* Compute parameters for interactions between i and j atoms */ |
497 | qq10 = _mm_mul_ps(iq1,jq0); |
498 | |
499 | /* COULOMB ELECTROSTATICS */ |
500 | velec = _mm_mul_ps(qq10,rinv10); |
501 | felec = _mm_mul_ps(velec,rinvsq10); |
502 | |
503 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
504 | velec = _mm_andnot_ps(dummy_mask,velec); |
505 | velecsum = _mm_add_ps(velecsum,velec); |
506 | |
507 | fscal = felec; |
508 | |
509 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
510 | |
511 | /* Calculate temporary vectorial force */ |
512 | tx = _mm_mul_ps(fscal,dx10); |
513 | ty = _mm_mul_ps(fscal,dy10); |
514 | tz = _mm_mul_ps(fscal,dz10); |
515 | |
516 | /* Update vectorial force */ |
517 | fix1 = _mm_add_ps(fix1,tx); |
518 | fiy1 = _mm_add_ps(fiy1,ty); |
519 | fiz1 = _mm_add_ps(fiz1,tz); |
520 | |
521 | fjx0 = _mm_add_ps(fjx0,tx); |
522 | fjy0 = _mm_add_ps(fjy0,ty); |
523 | fjz0 = _mm_add_ps(fjz0,tz); |
524 | |
525 | /************************** |
526 | * CALCULATE INTERACTIONS * |
527 | **************************/ |
528 | |
529 | /* Compute parameters for interactions between i and j atoms */ |
530 | qq20 = _mm_mul_ps(iq2,jq0); |
531 | |
532 | /* COULOMB ELECTROSTATICS */ |
533 | velec = _mm_mul_ps(qq20,rinv20); |
534 | felec = _mm_mul_ps(velec,rinvsq20); |
535 | |
536 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
537 | velec = _mm_andnot_ps(dummy_mask,velec); |
538 | velecsum = _mm_add_ps(velecsum,velec); |
539 | |
540 | fscal = felec; |
541 | |
542 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
543 | |
544 | /* Calculate temporary vectorial force */ |
545 | tx = _mm_mul_ps(fscal,dx20); |
546 | ty = _mm_mul_ps(fscal,dy20); |
547 | tz = _mm_mul_ps(fscal,dz20); |
548 | |
549 | /* Update vectorial force */ |
550 | fix2 = _mm_add_ps(fix2,tx); |
551 | fiy2 = _mm_add_ps(fiy2,ty); |
552 | fiz2 = _mm_add_ps(fiz2,tz); |
553 | |
554 | fjx0 = _mm_add_ps(fjx0,tx); |
555 | fjy0 = _mm_add_ps(fjy0,ty); |
556 | fjz0 = _mm_add_ps(fjz0,tz); |
557 | |
558 | /************************** |
559 | * CALCULATE INTERACTIONS * |
560 | **************************/ |
561 | |
562 | /* Compute parameters for interactions between i and j atoms */ |
563 | qq30 = _mm_mul_ps(iq3,jq0); |
564 | |
565 | /* COULOMB ELECTROSTATICS */ |
566 | velec = _mm_mul_ps(qq30,rinv30); |
567 | felec = _mm_mul_ps(velec,rinvsq30); |
568 | |
569 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
570 | velec = _mm_andnot_ps(dummy_mask,velec); |
571 | velecsum = _mm_add_ps(velecsum,velec); |
572 | |
573 | fscal = felec; |
574 | |
575 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
576 | |
577 | /* Calculate temporary vectorial force */ |
578 | tx = _mm_mul_ps(fscal,dx30); |
579 | ty = _mm_mul_ps(fscal,dy30); |
580 | tz = _mm_mul_ps(fscal,dz30); |
581 | |
582 | /* Update vectorial force */ |
583 | fix3 = _mm_add_ps(fix3,tx); |
584 | fiy3 = _mm_add_ps(fiy3,ty); |
585 | fiz3 = _mm_add_ps(fiz3,tz); |
586 | |
587 | fjx0 = _mm_add_ps(fjx0,tx); |
588 | fjy0 = _mm_add_ps(fjy0,ty); |
589 | fjz0 = _mm_add_ps(fjz0,tz); |
590 | |
591 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
592 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
593 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
594 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
595 | |
596 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
597 | |
598 | /* Inner loop uses 116 flops */ |
599 | } |
600 | |
601 | /* End of innermost loop */ |
602 | |
603 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
604 | f+i_coord_offset,fshift+i_shift_offset); |
605 | |
606 | ggid = gid[iidx]; |
607 | /* Update potential energies */ |
608 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
609 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
610 | |
611 | /* Increment number of inner iterations */ |
612 | inneriter += j_index_end - j_index_start; |
613 | |
614 | /* Outer loop uses 26 flops */ |
615 | } |
616 | |
617 | /* Increment number of outer iterations */ |
618 | outeriter += nri; |
619 | |
620 | /* Update outer/inner flops */ |
621 | |
622 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*116)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_VF] += outeriter*26 + inneriter *116; |
623 | } |
624 | /* |
625 | * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_sse4_1_single |
626 | * Electrostatics interaction: Coulomb |
627 | * VdW interaction: LennardJones |
628 | * Geometry: Water4-Particle |
629 | * Calculate force/pot: Force |
630 | */ |
631 | void |
632 | nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_sse4_1_single |
633 | (t_nblist * gmx_restrict nlist, |
634 | rvec * gmx_restrict xx, |
635 | rvec * gmx_restrict ff, |
636 | t_forcerec * gmx_restrict fr, |
637 | t_mdatoms * gmx_restrict mdatoms, |
638 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
639 | t_nrnb * gmx_restrict nrnb) |
640 | { |
641 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
642 | * just 0 for non-waters. |
643 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
644 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
645 | */ |
646 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
647 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
648 | int jnrA,jnrB,jnrC,jnrD; |
649 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
650 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
651 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
652 | real rcutoff_scalar; |
653 | real *shiftvec,*fshift,*x,*f; |
654 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
655 | real scratch[4*DIM3]; |
656 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
657 | int vdwioffset0; |
658 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
659 | int vdwioffset1; |
660 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
661 | int vdwioffset2; |
662 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
663 | int vdwioffset3; |
664 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
665 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
666 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
667 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
668 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
669 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
670 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
671 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
672 | real *charge; |
673 | int nvdwtype; |
674 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
675 | int *vdwtype; |
676 | real *vdwparam; |
677 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
678 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
679 | __m128 dummy_mask,cutoff_mask; |
680 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
681 | __m128 one = _mm_set1_ps(1.0); |
682 | __m128 two = _mm_set1_ps(2.0); |
683 | x = xx[0]; |
684 | f = ff[0]; |
685 | |
686 | nri = nlist->nri; |
687 | iinr = nlist->iinr; |
688 | jindex = nlist->jindex; |
689 | jjnr = nlist->jjnr; |
690 | shiftidx = nlist->shift; |
691 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
692 | shiftvec = fr->shift_vec[0]; |
693 | fshift = fr->fshift[0]; |
694 | facel = _mm_set1_ps(fr->epsfac); |
695 | charge = mdatoms->chargeA; |
696 | nvdwtype = fr->ntype; |
697 | vdwparam = fr->nbfp; |
698 | vdwtype = mdatoms->typeA; |
699 | |
700 | /* Setup water-specific parameters */ |
701 | inr = nlist->iinr[0]; |
702 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
703 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
704 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
705 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
706 | |
707 | /* Avoid stupid compiler warnings */ |
708 | jnrA = jnrB = jnrC = jnrD = 0; |
709 | j_coord_offsetA = 0; |
710 | j_coord_offsetB = 0; |
711 | j_coord_offsetC = 0; |
712 | j_coord_offsetD = 0; |
713 | |
714 | outeriter = 0; |
715 | inneriter = 0; |
716 | |
717 | for(iidx=0;iidx<4*DIM3;iidx++) |
718 | { |
719 | scratch[iidx] = 0.0; |
720 | } |
721 | |
722 | /* Start outer loop over neighborlists */ |
723 | for(iidx=0; iidx<nri; iidx++) |
724 | { |
725 | /* Load shift vector for this list */ |
726 | i_shift_offset = DIM3*shiftidx[iidx]; |
727 | |
728 | /* Load limits for loop over neighbors */ |
729 | j_index_start = jindex[iidx]; |
730 | j_index_end = jindex[iidx+1]; |
731 | |
732 | /* Get outer coordinate index */ |
733 | inr = iinr[iidx]; |
734 | i_coord_offset = DIM3*inr; |
735 | |
736 | /* Load i particle coords and add shift vector */ |
737 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
738 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
739 | |
740 | fix0 = _mm_setzero_ps(); |
741 | fiy0 = _mm_setzero_ps(); |
742 | fiz0 = _mm_setzero_ps(); |
743 | fix1 = _mm_setzero_ps(); |
744 | fiy1 = _mm_setzero_ps(); |
745 | fiz1 = _mm_setzero_ps(); |
746 | fix2 = _mm_setzero_ps(); |
747 | fiy2 = _mm_setzero_ps(); |
748 | fiz2 = _mm_setzero_ps(); |
749 | fix3 = _mm_setzero_ps(); |
750 | fiy3 = _mm_setzero_ps(); |
751 | fiz3 = _mm_setzero_ps(); |
752 | |
753 | /* Start inner kernel loop */ |
754 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
755 | { |
756 | |
757 | /* Get j neighbor index, and coordinate index */ |
758 | jnrA = jjnr[jidx]; |
759 | jnrB = jjnr[jidx+1]; |
760 | jnrC = jjnr[jidx+2]; |
761 | jnrD = jjnr[jidx+3]; |
762 | j_coord_offsetA = DIM3*jnrA; |
763 | j_coord_offsetB = DIM3*jnrB; |
764 | j_coord_offsetC = DIM3*jnrC; |
765 | j_coord_offsetD = DIM3*jnrD; |
766 | |
767 | /* load j atom coordinates */ |
768 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
769 | x+j_coord_offsetC,x+j_coord_offsetD, |
770 | &jx0,&jy0,&jz0); |
771 | |
772 | /* Calculate displacement vector */ |
773 | dx00 = _mm_sub_ps(ix0,jx0); |
774 | dy00 = _mm_sub_ps(iy0,jy0); |
775 | dz00 = _mm_sub_ps(iz0,jz0); |
776 | dx10 = _mm_sub_ps(ix1,jx0); |
777 | dy10 = _mm_sub_ps(iy1,jy0); |
778 | dz10 = _mm_sub_ps(iz1,jz0); |
779 | dx20 = _mm_sub_ps(ix2,jx0); |
780 | dy20 = _mm_sub_ps(iy2,jy0); |
781 | dz20 = _mm_sub_ps(iz2,jz0); |
782 | dx30 = _mm_sub_ps(ix3,jx0); |
783 | dy30 = _mm_sub_ps(iy3,jy0); |
784 | dz30 = _mm_sub_ps(iz3,jz0); |
785 | |
786 | /* Calculate squared distance and things based on it */ |
787 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
788 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
789 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
790 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
791 | |
792 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
793 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
794 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
795 | |
796 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
797 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
798 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
799 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
800 | |
801 | /* Load parameters for j particles */ |
802 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
803 | charge+jnrC+0,charge+jnrD+0); |
804 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
805 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
806 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
807 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
808 | |
809 | fjx0 = _mm_setzero_ps(); |
810 | fjy0 = _mm_setzero_ps(); |
811 | fjz0 = _mm_setzero_ps(); |
812 | |
813 | /************************** |
814 | * CALCULATE INTERACTIONS * |
815 | **************************/ |
816 | |
817 | /* Compute parameters for interactions between i and j atoms */ |
818 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
819 | vdwparam+vdwioffset0+vdwjidx0B, |
820 | vdwparam+vdwioffset0+vdwjidx0C, |
821 | vdwparam+vdwioffset0+vdwjidx0D, |
822 | &c6_00,&c12_00); |
823 | |
824 | /* LENNARD-JONES DISPERSION/REPULSION */ |
825 | |
826 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
827 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
828 | |
829 | fscal = fvdw; |
830 | |
831 | /* Calculate temporary vectorial force */ |
832 | tx = _mm_mul_ps(fscal,dx00); |
833 | ty = _mm_mul_ps(fscal,dy00); |
834 | tz = _mm_mul_ps(fscal,dz00); |
835 | |
836 | /* Update vectorial force */ |
837 | fix0 = _mm_add_ps(fix0,tx); |
838 | fiy0 = _mm_add_ps(fiy0,ty); |
839 | fiz0 = _mm_add_ps(fiz0,tz); |
840 | |
841 | fjx0 = _mm_add_ps(fjx0,tx); |
842 | fjy0 = _mm_add_ps(fjy0,ty); |
843 | fjz0 = _mm_add_ps(fjz0,tz); |
844 | |
845 | /************************** |
846 | * CALCULATE INTERACTIONS * |
847 | **************************/ |
848 | |
849 | /* Compute parameters for interactions between i and j atoms */ |
850 | qq10 = _mm_mul_ps(iq1,jq0); |
851 | |
852 | /* COULOMB ELECTROSTATICS */ |
853 | velec = _mm_mul_ps(qq10,rinv10); |
854 | felec = _mm_mul_ps(velec,rinvsq10); |
855 | |
856 | fscal = felec; |
857 | |
858 | /* Calculate temporary vectorial force */ |
859 | tx = _mm_mul_ps(fscal,dx10); |
860 | ty = _mm_mul_ps(fscal,dy10); |
861 | tz = _mm_mul_ps(fscal,dz10); |
862 | |
863 | /* Update vectorial force */ |
864 | fix1 = _mm_add_ps(fix1,tx); |
865 | fiy1 = _mm_add_ps(fiy1,ty); |
866 | fiz1 = _mm_add_ps(fiz1,tz); |
867 | |
868 | fjx0 = _mm_add_ps(fjx0,tx); |
869 | fjy0 = _mm_add_ps(fjy0,ty); |
870 | fjz0 = _mm_add_ps(fjz0,tz); |
871 | |
872 | /************************** |
873 | * CALCULATE INTERACTIONS * |
874 | **************************/ |
875 | |
876 | /* Compute parameters for interactions between i and j atoms */ |
877 | qq20 = _mm_mul_ps(iq2,jq0); |
878 | |
879 | /* COULOMB ELECTROSTATICS */ |
880 | velec = _mm_mul_ps(qq20,rinv20); |
881 | felec = _mm_mul_ps(velec,rinvsq20); |
882 | |
883 | fscal = felec; |
884 | |
885 | /* Calculate temporary vectorial force */ |
886 | tx = _mm_mul_ps(fscal,dx20); |
887 | ty = _mm_mul_ps(fscal,dy20); |
888 | tz = _mm_mul_ps(fscal,dz20); |
889 | |
890 | /* Update vectorial force */ |
891 | fix2 = _mm_add_ps(fix2,tx); |
892 | fiy2 = _mm_add_ps(fiy2,ty); |
893 | fiz2 = _mm_add_ps(fiz2,tz); |
894 | |
895 | fjx0 = _mm_add_ps(fjx0,tx); |
896 | fjy0 = _mm_add_ps(fjy0,ty); |
897 | fjz0 = _mm_add_ps(fjz0,tz); |
898 | |
899 | /************************** |
900 | * CALCULATE INTERACTIONS * |
901 | **************************/ |
902 | |
903 | /* Compute parameters for interactions between i and j atoms */ |
904 | qq30 = _mm_mul_ps(iq3,jq0); |
905 | |
906 | /* COULOMB ELECTROSTATICS */ |
907 | velec = _mm_mul_ps(qq30,rinv30); |
908 | felec = _mm_mul_ps(velec,rinvsq30); |
909 | |
910 | fscal = felec; |
911 | |
912 | /* Calculate temporary vectorial force */ |
913 | tx = _mm_mul_ps(fscal,dx30); |
914 | ty = _mm_mul_ps(fscal,dy30); |
915 | tz = _mm_mul_ps(fscal,dz30); |
916 | |
917 | /* Update vectorial force */ |
918 | fix3 = _mm_add_ps(fix3,tx); |
919 | fiy3 = _mm_add_ps(fiy3,ty); |
920 | fiz3 = _mm_add_ps(fiz3,tz); |
921 | |
922 | fjx0 = _mm_add_ps(fjx0,tx); |
923 | fjy0 = _mm_add_ps(fjy0,ty); |
924 | fjz0 = _mm_add_ps(fjz0,tz); |
925 | |
926 | fjptrA = f+j_coord_offsetA; |
927 | fjptrB = f+j_coord_offsetB; |
928 | fjptrC = f+j_coord_offsetC; |
929 | fjptrD = f+j_coord_offsetD; |
930 | |
931 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
932 | |
933 | /* Inner loop uses 108 flops */ |
934 | } |
935 | |
936 | if(jidx<j_index_end) |
937 | { |
938 | |
939 | /* Get j neighbor index, and coordinate index */ |
940 | jnrlistA = jjnr[jidx]; |
941 | jnrlistB = jjnr[jidx+1]; |
942 | jnrlistC = jjnr[jidx+2]; |
943 | jnrlistD = jjnr[jidx+3]; |
944 | /* Sign of each element will be negative for non-real atoms. |
945 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
946 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
947 | */ |
948 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
949 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
950 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
951 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
952 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
953 | j_coord_offsetA = DIM3*jnrA; |
954 | j_coord_offsetB = DIM3*jnrB; |
955 | j_coord_offsetC = DIM3*jnrC; |
956 | j_coord_offsetD = DIM3*jnrD; |
957 | |
958 | /* load j atom coordinates */ |
959 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
960 | x+j_coord_offsetC,x+j_coord_offsetD, |
961 | &jx0,&jy0,&jz0); |
962 | |
963 | /* Calculate displacement vector */ |
964 | dx00 = _mm_sub_ps(ix0,jx0); |
965 | dy00 = _mm_sub_ps(iy0,jy0); |
966 | dz00 = _mm_sub_ps(iz0,jz0); |
967 | dx10 = _mm_sub_ps(ix1,jx0); |
968 | dy10 = _mm_sub_ps(iy1,jy0); |
969 | dz10 = _mm_sub_ps(iz1,jz0); |
970 | dx20 = _mm_sub_ps(ix2,jx0); |
971 | dy20 = _mm_sub_ps(iy2,jy0); |
972 | dz20 = _mm_sub_ps(iz2,jz0); |
973 | dx30 = _mm_sub_ps(ix3,jx0); |
974 | dy30 = _mm_sub_ps(iy3,jy0); |
975 | dz30 = _mm_sub_ps(iz3,jz0); |
976 | |
977 | /* Calculate squared distance and things based on it */ |
978 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
979 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
980 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
981 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
982 | |
983 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
984 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
985 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
986 | |
987 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
988 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
989 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
990 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
991 | |
992 | /* Load parameters for j particles */ |
993 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
994 | charge+jnrC+0,charge+jnrD+0); |
995 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
996 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
997 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
998 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
999 | |
1000 | fjx0 = _mm_setzero_ps(); |
1001 | fjy0 = _mm_setzero_ps(); |
1002 | fjz0 = _mm_setzero_ps(); |
1003 | |
1004 | /************************** |
1005 | * CALCULATE INTERACTIONS * |
1006 | **************************/ |
1007 | |
1008 | /* Compute parameters for interactions between i and j atoms */ |
1009 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1010 | vdwparam+vdwioffset0+vdwjidx0B, |
1011 | vdwparam+vdwioffset0+vdwjidx0C, |
1012 | vdwparam+vdwioffset0+vdwjidx0D, |
1013 | &c6_00,&c12_00); |
1014 | |
1015 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1016 | |
1017 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1018 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1019 | |
1020 | fscal = fvdw; |
1021 | |
1022 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1023 | |
1024 | /* Calculate temporary vectorial force */ |
1025 | tx = _mm_mul_ps(fscal,dx00); |
1026 | ty = _mm_mul_ps(fscal,dy00); |
1027 | tz = _mm_mul_ps(fscal,dz00); |
1028 | |
1029 | /* Update vectorial force */ |
1030 | fix0 = _mm_add_ps(fix0,tx); |
1031 | fiy0 = _mm_add_ps(fiy0,ty); |
1032 | fiz0 = _mm_add_ps(fiz0,tz); |
1033 | |
1034 | fjx0 = _mm_add_ps(fjx0,tx); |
1035 | fjy0 = _mm_add_ps(fjy0,ty); |
1036 | fjz0 = _mm_add_ps(fjz0,tz); |
1037 | |
1038 | /************************** |
1039 | * CALCULATE INTERACTIONS * |
1040 | **************************/ |
1041 | |
1042 | /* Compute parameters for interactions between i and j atoms */ |
1043 | qq10 = _mm_mul_ps(iq1,jq0); |
1044 | |
1045 | /* COULOMB ELECTROSTATICS */ |
1046 | velec = _mm_mul_ps(qq10,rinv10); |
1047 | felec = _mm_mul_ps(velec,rinvsq10); |
1048 | |
1049 | fscal = felec; |
1050 | |
1051 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1052 | |
1053 | /* Calculate temporary vectorial force */ |
1054 | tx = _mm_mul_ps(fscal,dx10); |
1055 | ty = _mm_mul_ps(fscal,dy10); |
1056 | tz = _mm_mul_ps(fscal,dz10); |
1057 | |
1058 | /* Update vectorial force */ |
1059 | fix1 = _mm_add_ps(fix1,tx); |
1060 | fiy1 = _mm_add_ps(fiy1,ty); |
1061 | fiz1 = _mm_add_ps(fiz1,tz); |
1062 | |
1063 | fjx0 = _mm_add_ps(fjx0,tx); |
1064 | fjy0 = _mm_add_ps(fjy0,ty); |
1065 | fjz0 = _mm_add_ps(fjz0,tz); |
1066 | |
1067 | /************************** |
1068 | * CALCULATE INTERACTIONS * |
1069 | **************************/ |
1070 | |
1071 | /* Compute parameters for interactions between i and j atoms */ |
1072 | qq20 = _mm_mul_ps(iq2,jq0); |
1073 | |
1074 | /* COULOMB ELECTROSTATICS */ |
1075 | velec = _mm_mul_ps(qq20,rinv20); |
1076 | felec = _mm_mul_ps(velec,rinvsq20); |
1077 | |
1078 | fscal = felec; |
1079 | |
1080 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1081 | |
1082 | /* Calculate temporary vectorial force */ |
1083 | tx = _mm_mul_ps(fscal,dx20); |
1084 | ty = _mm_mul_ps(fscal,dy20); |
1085 | tz = _mm_mul_ps(fscal,dz20); |
1086 | |
1087 | /* Update vectorial force */ |
1088 | fix2 = _mm_add_ps(fix2,tx); |
1089 | fiy2 = _mm_add_ps(fiy2,ty); |
1090 | fiz2 = _mm_add_ps(fiz2,tz); |
1091 | |
1092 | fjx0 = _mm_add_ps(fjx0,tx); |
1093 | fjy0 = _mm_add_ps(fjy0,ty); |
1094 | fjz0 = _mm_add_ps(fjz0,tz); |
1095 | |
1096 | /************************** |
1097 | * CALCULATE INTERACTIONS * |
1098 | **************************/ |
1099 | |
1100 | /* Compute parameters for interactions between i and j atoms */ |
1101 | qq30 = _mm_mul_ps(iq3,jq0); |
1102 | |
1103 | /* COULOMB ELECTROSTATICS */ |
1104 | velec = _mm_mul_ps(qq30,rinv30); |
1105 | felec = _mm_mul_ps(velec,rinvsq30); |
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 | } |