File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecCoul_VdwLJ_GeomW3P1_sse4_1_single.c |
Location: | line 611, column 22 |
Description: | Value stored to 'signbit' 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 |
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28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW3P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Coulomb |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Water3-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecCoul_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 | nvdwtype = fr->ntype; |
122 | vdwparam = fr->nbfp; |
123 | vdwtype = mdatoms->typeA; |
124 | |
125 | /* Setup water-specific parameters */ |
126 | inr = nlist->iinr[0]; |
127 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
128 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
129 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
130 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
131 | |
132 | /* Avoid stupid compiler warnings */ |
133 | jnrA = jnrB = jnrC = jnrD = 0; |
134 | j_coord_offsetA = 0; |
135 | j_coord_offsetB = 0; |
136 | j_coord_offsetC = 0; |
137 | j_coord_offsetD = 0; |
138 | |
139 | outeriter = 0; |
140 | inneriter = 0; |
141 | |
142 | for(iidx=0;iidx<4*DIM3;iidx++) |
143 | { |
144 | scratch[iidx] = 0.0; |
145 | } |
146 | |
147 | /* Start outer loop over neighborlists */ |
148 | for(iidx=0; iidx<nri; iidx++) |
149 | { |
150 | /* Load shift vector for this list */ |
151 | i_shift_offset = DIM3*shiftidx[iidx]; |
152 | |
153 | /* Load limits for loop over neighbors */ |
154 | j_index_start = jindex[iidx]; |
155 | j_index_end = jindex[iidx+1]; |
156 | |
157 | /* Get outer coordinate index */ |
158 | inr = iinr[iidx]; |
159 | i_coord_offset = DIM3*inr; |
160 | |
161 | /* Load i particle coords and add shift vector */ |
162 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
163 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
164 | |
165 | fix0 = _mm_setzero_ps(); |
166 | fiy0 = _mm_setzero_ps(); |
167 | fiz0 = _mm_setzero_ps(); |
168 | fix1 = _mm_setzero_ps(); |
169 | fiy1 = _mm_setzero_ps(); |
170 | fiz1 = _mm_setzero_ps(); |
171 | fix2 = _mm_setzero_ps(); |
172 | fiy2 = _mm_setzero_ps(); |
173 | fiz2 = _mm_setzero_ps(); |
174 | |
175 | /* Reset potential sums */ |
176 | velecsum = _mm_setzero_ps(); |
177 | vvdwsum = _mm_setzero_ps(); |
178 | |
179 | /* Start inner kernel loop */ |
180 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
181 | { |
182 | |
183 | /* Get j neighbor index, and coordinate index */ |
184 | jnrA = jjnr[jidx]; |
185 | jnrB = jjnr[jidx+1]; |
186 | jnrC = jjnr[jidx+2]; |
187 | jnrD = jjnr[jidx+3]; |
188 | j_coord_offsetA = DIM3*jnrA; |
189 | j_coord_offsetB = DIM3*jnrB; |
190 | j_coord_offsetC = DIM3*jnrC; |
191 | j_coord_offsetD = DIM3*jnrD; |
192 | |
193 | /* load j atom coordinates */ |
194 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
195 | x+j_coord_offsetC,x+j_coord_offsetD, |
196 | &jx0,&jy0,&jz0); |
197 | |
198 | /* Calculate displacement vector */ |
199 | dx00 = _mm_sub_ps(ix0,jx0); |
200 | dy00 = _mm_sub_ps(iy0,jy0); |
201 | dz00 = _mm_sub_ps(iz0,jz0); |
202 | dx10 = _mm_sub_ps(ix1,jx0); |
203 | dy10 = _mm_sub_ps(iy1,jy0); |
204 | dz10 = _mm_sub_ps(iz1,jz0); |
205 | dx20 = _mm_sub_ps(ix2,jx0); |
206 | dy20 = _mm_sub_ps(iy2,jy0); |
207 | dz20 = _mm_sub_ps(iz2,jz0); |
208 | |
209 | /* Calculate squared distance and things based on it */ |
210 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
211 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
212 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
213 | |
214 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
215 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
216 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
217 | |
218 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
219 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
220 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
221 | |
222 | /* Load parameters for j particles */ |
223 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
224 | charge+jnrC+0,charge+jnrD+0); |
225 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
226 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
227 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
228 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
229 | |
230 | fjx0 = _mm_setzero_ps(); |
231 | fjy0 = _mm_setzero_ps(); |
232 | fjz0 = _mm_setzero_ps(); |
233 | |
234 | /************************** |
235 | * CALCULATE INTERACTIONS * |
236 | **************************/ |
237 | |
238 | /* Compute parameters for interactions between i and j atoms */ |
239 | qq00 = _mm_mul_ps(iq0,jq0); |
240 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
241 | vdwparam+vdwioffset0+vdwjidx0B, |
242 | vdwparam+vdwioffset0+vdwjidx0C, |
243 | vdwparam+vdwioffset0+vdwjidx0D, |
244 | &c6_00,&c12_00); |
245 | |
246 | /* COULOMB ELECTROSTATICS */ |
247 | velec = _mm_mul_ps(qq00,rinv00); |
248 | felec = _mm_mul_ps(velec,rinvsq00); |
249 | |
250 | /* LENNARD-JONES DISPERSION/REPULSION */ |
251 | |
252 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
253 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
254 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
255 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
256 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
257 | |
258 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
259 | velecsum = _mm_add_ps(velecsum,velec); |
260 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
261 | |
262 | fscal = _mm_add_ps(felec,fvdw); |
263 | |
264 | /* Calculate temporary vectorial force */ |
265 | tx = _mm_mul_ps(fscal,dx00); |
266 | ty = _mm_mul_ps(fscal,dy00); |
267 | tz = _mm_mul_ps(fscal,dz00); |
268 | |
269 | /* Update vectorial force */ |
270 | fix0 = _mm_add_ps(fix0,tx); |
271 | fiy0 = _mm_add_ps(fiy0,ty); |
272 | fiz0 = _mm_add_ps(fiz0,tz); |
273 | |
274 | fjx0 = _mm_add_ps(fjx0,tx); |
275 | fjy0 = _mm_add_ps(fjy0,ty); |
276 | fjz0 = _mm_add_ps(fjz0,tz); |
277 | |
278 | /************************** |
279 | * CALCULATE INTERACTIONS * |
280 | **************************/ |
281 | |
282 | /* Compute parameters for interactions between i and j atoms */ |
283 | qq10 = _mm_mul_ps(iq1,jq0); |
284 | |
285 | /* COULOMB ELECTROSTATICS */ |
286 | velec = _mm_mul_ps(qq10,rinv10); |
287 | felec = _mm_mul_ps(velec,rinvsq10); |
288 | |
289 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
290 | velecsum = _mm_add_ps(velecsum,velec); |
291 | |
292 | fscal = felec; |
293 | |
294 | /* Calculate temporary vectorial force */ |
295 | tx = _mm_mul_ps(fscal,dx10); |
296 | ty = _mm_mul_ps(fscal,dy10); |
297 | tz = _mm_mul_ps(fscal,dz10); |
298 | |
299 | /* Update vectorial force */ |
300 | fix1 = _mm_add_ps(fix1,tx); |
301 | fiy1 = _mm_add_ps(fiy1,ty); |
302 | fiz1 = _mm_add_ps(fiz1,tz); |
303 | |
304 | fjx0 = _mm_add_ps(fjx0,tx); |
305 | fjy0 = _mm_add_ps(fjy0,ty); |
306 | fjz0 = _mm_add_ps(fjz0,tz); |
307 | |
308 | /************************** |
309 | * CALCULATE INTERACTIONS * |
310 | **************************/ |
311 | |
312 | /* Compute parameters for interactions between i and j atoms */ |
313 | qq20 = _mm_mul_ps(iq2,jq0); |
314 | |
315 | /* COULOMB ELECTROSTATICS */ |
316 | velec = _mm_mul_ps(qq20,rinv20); |
317 | felec = _mm_mul_ps(velec,rinvsq20); |
318 | |
319 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
320 | velecsum = _mm_add_ps(velecsum,velec); |
321 | |
322 | fscal = felec; |
323 | |
324 | /* Calculate temporary vectorial force */ |
325 | tx = _mm_mul_ps(fscal,dx20); |
326 | ty = _mm_mul_ps(fscal,dy20); |
327 | tz = _mm_mul_ps(fscal,dz20); |
328 | |
329 | /* Update vectorial force */ |
330 | fix2 = _mm_add_ps(fix2,tx); |
331 | fiy2 = _mm_add_ps(fiy2,ty); |
332 | fiz2 = _mm_add_ps(fiz2,tz); |
333 | |
334 | fjx0 = _mm_add_ps(fjx0,tx); |
335 | fjy0 = _mm_add_ps(fjy0,ty); |
336 | fjz0 = _mm_add_ps(fjz0,tz); |
337 | |
338 | fjptrA = f+j_coord_offsetA; |
339 | fjptrB = f+j_coord_offsetB; |
340 | fjptrC = f+j_coord_offsetC; |
341 | fjptrD = f+j_coord_offsetD; |
342 | |
343 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
344 | |
345 | /* Inner loop uses 96 flops */ |
346 | } |
347 | |
348 | if(jidx<j_index_end) |
349 | { |
350 | |
351 | /* Get j neighbor index, and coordinate index */ |
352 | jnrlistA = jjnr[jidx]; |
353 | jnrlistB = jjnr[jidx+1]; |
354 | jnrlistC = jjnr[jidx+2]; |
355 | jnrlistD = jjnr[jidx+3]; |
356 | /* Sign of each element will be negative for non-real atoms. |
357 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
358 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
359 | */ |
360 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
361 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
362 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
363 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
364 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
365 | j_coord_offsetA = DIM3*jnrA; |
366 | j_coord_offsetB = DIM3*jnrB; |
367 | j_coord_offsetC = DIM3*jnrC; |
368 | j_coord_offsetD = DIM3*jnrD; |
369 | |
370 | /* load j atom coordinates */ |
371 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
372 | x+j_coord_offsetC,x+j_coord_offsetD, |
373 | &jx0,&jy0,&jz0); |
374 | |
375 | /* Calculate displacement vector */ |
376 | dx00 = _mm_sub_ps(ix0,jx0); |
377 | dy00 = _mm_sub_ps(iy0,jy0); |
378 | dz00 = _mm_sub_ps(iz0,jz0); |
379 | dx10 = _mm_sub_ps(ix1,jx0); |
380 | dy10 = _mm_sub_ps(iy1,jy0); |
381 | dz10 = _mm_sub_ps(iz1,jz0); |
382 | dx20 = _mm_sub_ps(ix2,jx0); |
383 | dy20 = _mm_sub_ps(iy2,jy0); |
384 | dz20 = _mm_sub_ps(iz2,jz0); |
385 | |
386 | /* Calculate squared distance and things based on it */ |
387 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
388 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
389 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
390 | |
391 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
392 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
393 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
394 | |
395 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
396 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
397 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
398 | |
399 | /* Load parameters for j particles */ |
400 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
401 | charge+jnrC+0,charge+jnrD+0); |
402 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
403 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
404 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
405 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
406 | |
407 | fjx0 = _mm_setzero_ps(); |
408 | fjy0 = _mm_setzero_ps(); |
409 | fjz0 = _mm_setzero_ps(); |
410 | |
411 | /************************** |
412 | * CALCULATE INTERACTIONS * |
413 | **************************/ |
414 | |
415 | /* Compute parameters for interactions between i and j atoms */ |
416 | qq00 = _mm_mul_ps(iq0,jq0); |
417 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
418 | vdwparam+vdwioffset0+vdwjidx0B, |
419 | vdwparam+vdwioffset0+vdwjidx0C, |
420 | vdwparam+vdwioffset0+vdwjidx0D, |
421 | &c6_00,&c12_00); |
422 | |
423 | /* COULOMB ELECTROSTATICS */ |
424 | velec = _mm_mul_ps(qq00,rinv00); |
425 | felec = _mm_mul_ps(velec,rinvsq00); |
426 | |
427 | /* LENNARD-JONES DISPERSION/REPULSION */ |
428 | |
429 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
430 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
431 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
432 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
433 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
434 | |
435 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
436 | velec = _mm_andnot_ps(dummy_mask,velec); |
437 | velecsum = _mm_add_ps(velecsum,velec); |
438 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
439 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
440 | |
441 | fscal = _mm_add_ps(felec,fvdw); |
442 | |
443 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
444 | |
445 | /* Calculate temporary vectorial force */ |
446 | tx = _mm_mul_ps(fscal,dx00); |
447 | ty = _mm_mul_ps(fscal,dy00); |
448 | tz = _mm_mul_ps(fscal,dz00); |
449 | |
450 | /* Update vectorial force */ |
451 | fix0 = _mm_add_ps(fix0,tx); |
452 | fiy0 = _mm_add_ps(fiy0,ty); |
453 | fiz0 = _mm_add_ps(fiz0,tz); |
454 | |
455 | fjx0 = _mm_add_ps(fjx0,tx); |
456 | fjy0 = _mm_add_ps(fjy0,ty); |
457 | fjz0 = _mm_add_ps(fjz0,tz); |
458 | |
459 | /************************** |
460 | * CALCULATE INTERACTIONS * |
461 | **************************/ |
462 | |
463 | /* Compute parameters for interactions between i and j atoms */ |
464 | qq10 = _mm_mul_ps(iq1,jq0); |
465 | |
466 | /* COULOMB ELECTROSTATICS */ |
467 | velec = _mm_mul_ps(qq10,rinv10); |
468 | felec = _mm_mul_ps(velec,rinvsq10); |
469 | |
470 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
471 | velec = _mm_andnot_ps(dummy_mask,velec); |
472 | velecsum = _mm_add_ps(velecsum,velec); |
473 | |
474 | fscal = felec; |
475 | |
476 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
477 | |
478 | /* Calculate temporary vectorial force */ |
479 | tx = _mm_mul_ps(fscal,dx10); |
480 | ty = _mm_mul_ps(fscal,dy10); |
481 | tz = _mm_mul_ps(fscal,dz10); |
482 | |
483 | /* Update vectorial force */ |
484 | fix1 = _mm_add_ps(fix1,tx); |
485 | fiy1 = _mm_add_ps(fiy1,ty); |
486 | fiz1 = _mm_add_ps(fiz1,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 | qq20 = _mm_mul_ps(iq2,jq0); |
498 | |
499 | /* COULOMB ELECTROSTATICS */ |
500 | velec = _mm_mul_ps(qq20,rinv20); |
501 | felec = _mm_mul_ps(velec,rinvsq20); |
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,dx20); |
513 | ty = _mm_mul_ps(fscal,dy20); |
514 | tz = _mm_mul_ps(fscal,dz20); |
515 | |
516 | /* Update vectorial force */ |
517 | fix2 = _mm_add_ps(fix2,tx); |
518 | fiy2 = _mm_add_ps(fiy2,ty); |
519 | fiz2 = _mm_add_ps(fiz2,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 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
526 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
527 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
528 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
529 | |
530 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
531 | |
532 | /* Inner loop uses 96 flops */ |
533 | } |
534 | |
535 | /* End of innermost loop */ |
536 | |
537 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
538 | f+i_coord_offset,fshift+i_shift_offset); |
539 | |
540 | ggid = gid[iidx]; |
541 | /* Update potential energies */ |
542 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
543 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
544 | |
545 | /* Increment number of inner iterations */ |
546 | inneriter += j_index_end - j_index_start; |
547 | |
548 | /* Outer loop uses 20 flops */ |
549 | } |
550 | |
551 | /* Increment number of outer iterations */ |
552 | outeriter += nri; |
553 | |
554 | /* Update outer/inner flops */ |
555 | |
556 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*96)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_VF] += outeriter*20 + inneriter *96; |
557 | } |
558 | /* |
559 | * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_sse4_1_single |
560 | * Electrostatics interaction: Coulomb |
561 | * VdW interaction: LennardJones |
562 | * Geometry: Water3-Particle |
563 | * Calculate force/pot: Force |
564 | */ |
565 | void |
566 | nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_sse4_1_single |
567 | (t_nblist * gmx_restrict nlist, |
568 | rvec * gmx_restrict xx, |
569 | rvec * gmx_restrict ff, |
570 | t_forcerec * gmx_restrict fr, |
571 | t_mdatoms * gmx_restrict mdatoms, |
572 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
573 | t_nrnb * gmx_restrict nrnb) |
574 | { |
575 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
576 | * just 0 for non-waters. |
577 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
578 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
579 | */ |
580 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
581 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
582 | int jnrA,jnrB,jnrC,jnrD; |
583 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
584 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
585 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
586 | real rcutoff_scalar; |
587 | real *shiftvec,*fshift,*x,*f; |
588 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
589 | real scratch[4*DIM3]; |
590 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
591 | int vdwioffset0; |
592 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
593 | int vdwioffset1; |
594 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
595 | int vdwioffset2; |
596 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
597 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
598 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
599 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
600 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
601 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
602 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
603 | real *charge; |
604 | int nvdwtype; |
605 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
606 | int *vdwtype; |
607 | real *vdwparam; |
608 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
609 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
610 | __m128 dummy_mask,cutoff_mask; |
611 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
Value stored to 'signbit' during its initialization is never read | |
612 | __m128 one = _mm_set1_ps(1.0); |
613 | __m128 two = _mm_set1_ps(2.0); |
614 | x = xx[0]; |
615 | f = ff[0]; |
616 | |
617 | nri = nlist->nri; |
618 | iinr = nlist->iinr; |
619 | jindex = nlist->jindex; |
620 | jjnr = nlist->jjnr; |
621 | shiftidx = nlist->shift; |
622 | gid = nlist->gid; |
623 | shiftvec = fr->shift_vec[0]; |
624 | fshift = fr->fshift[0]; |
625 | facel = _mm_set1_ps(fr->epsfac); |
626 | charge = mdatoms->chargeA; |
627 | nvdwtype = fr->ntype; |
628 | vdwparam = fr->nbfp; |
629 | vdwtype = mdatoms->typeA; |
630 | |
631 | /* Setup water-specific parameters */ |
632 | inr = nlist->iinr[0]; |
633 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
634 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
635 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
636 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
637 | |
638 | /* Avoid stupid compiler warnings */ |
639 | jnrA = jnrB = jnrC = jnrD = 0; |
640 | j_coord_offsetA = 0; |
641 | j_coord_offsetB = 0; |
642 | j_coord_offsetC = 0; |
643 | j_coord_offsetD = 0; |
644 | |
645 | outeriter = 0; |
646 | inneriter = 0; |
647 | |
648 | for(iidx=0;iidx<4*DIM3;iidx++) |
649 | { |
650 | scratch[iidx] = 0.0; |
651 | } |
652 | |
653 | /* Start outer loop over neighborlists */ |
654 | for(iidx=0; iidx<nri; iidx++) |
655 | { |
656 | /* Load shift vector for this list */ |
657 | i_shift_offset = DIM3*shiftidx[iidx]; |
658 | |
659 | /* Load limits for loop over neighbors */ |
660 | j_index_start = jindex[iidx]; |
661 | j_index_end = jindex[iidx+1]; |
662 | |
663 | /* Get outer coordinate index */ |
664 | inr = iinr[iidx]; |
665 | i_coord_offset = DIM3*inr; |
666 | |
667 | /* Load i particle coords and add shift vector */ |
668 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
669 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
670 | |
671 | fix0 = _mm_setzero_ps(); |
672 | fiy0 = _mm_setzero_ps(); |
673 | fiz0 = _mm_setzero_ps(); |
674 | fix1 = _mm_setzero_ps(); |
675 | fiy1 = _mm_setzero_ps(); |
676 | fiz1 = _mm_setzero_ps(); |
677 | fix2 = _mm_setzero_ps(); |
678 | fiy2 = _mm_setzero_ps(); |
679 | fiz2 = _mm_setzero_ps(); |
680 | |
681 | /* Start inner kernel loop */ |
682 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
683 | { |
684 | |
685 | /* Get j neighbor index, and coordinate index */ |
686 | jnrA = jjnr[jidx]; |
687 | jnrB = jjnr[jidx+1]; |
688 | jnrC = jjnr[jidx+2]; |
689 | jnrD = jjnr[jidx+3]; |
690 | j_coord_offsetA = DIM3*jnrA; |
691 | j_coord_offsetB = DIM3*jnrB; |
692 | j_coord_offsetC = DIM3*jnrC; |
693 | j_coord_offsetD = DIM3*jnrD; |
694 | |
695 | /* load j atom coordinates */ |
696 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
697 | x+j_coord_offsetC,x+j_coord_offsetD, |
698 | &jx0,&jy0,&jz0); |
699 | |
700 | /* Calculate displacement vector */ |
701 | dx00 = _mm_sub_ps(ix0,jx0); |
702 | dy00 = _mm_sub_ps(iy0,jy0); |
703 | dz00 = _mm_sub_ps(iz0,jz0); |
704 | dx10 = _mm_sub_ps(ix1,jx0); |
705 | dy10 = _mm_sub_ps(iy1,jy0); |
706 | dz10 = _mm_sub_ps(iz1,jz0); |
707 | dx20 = _mm_sub_ps(ix2,jx0); |
708 | dy20 = _mm_sub_ps(iy2,jy0); |
709 | dz20 = _mm_sub_ps(iz2,jz0); |
710 | |
711 | /* Calculate squared distance and things based on it */ |
712 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
713 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
714 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
715 | |
716 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
717 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
718 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
719 | |
720 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
721 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
722 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
723 | |
724 | /* Load parameters for j particles */ |
725 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
726 | charge+jnrC+0,charge+jnrD+0); |
727 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
728 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
729 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
730 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
731 | |
732 | fjx0 = _mm_setzero_ps(); |
733 | fjy0 = _mm_setzero_ps(); |
734 | fjz0 = _mm_setzero_ps(); |
735 | |
736 | /************************** |
737 | * CALCULATE INTERACTIONS * |
738 | **************************/ |
739 | |
740 | /* Compute parameters for interactions between i and j atoms */ |
741 | qq00 = _mm_mul_ps(iq0,jq0); |
742 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
743 | vdwparam+vdwioffset0+vdwjidx0B, |
744 | vdwparam+vdwioffset0+vdwjidx0C, |
745 | vdwparam+vdwioffset0+vdwjidx0D, |
746 | &c6_00,&c12_00); |
747 | |
748 | /* COULOMB ELECTROSTATICS */ |
749 | velec = _mm_mul_ps(qq00,rinv00); |
750 | felec = _mm_mul_ps(velec,rinvsq00); |
751 | |
752 | /* LENNARD-JONES DISPERSION/REPULSION */ |
753 | |
754 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
755 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
756 | |
757 | fscal = _mm_add_ps(felec,fvdw); |
758 | |
759 | /* Calculate temporary vectorial force */ |
760 | tx = _mm_mul_ps(fscal,dx00); |
761 | ty = _mm_mul_ps(fscal,dy00); |
762 | tz = _mm_mul_ps(fscal,dz00); |
763 | |
764 | /* Update vectorial force */ |
765 | fix0 = _mm_add_ps(fix0,tx); |
766 | fiy0 = _mm_add_ps(fiy0,ty); |
767 | fiz0 = _mm_add_ps(fiz0,tz); |
768 | |
769 | fjx0 = _mm_add_ps(fjx0,tx); |
770 | fjy0 = _mm_add_ps(fjy0,ty); |
771 | fjz0 = _mm_add_ps(fjz0,tz); |
772 | |
773 | /************************** |
774 | * CALCULATE INTERACTIONS * |
775 | **************************/ |
776 | |
777 | /* Compute parameters for interactions between i and j atoms */ |
778 | qq10 = _mm_mul_ps(iq1,jq0); |
779 | |
780 | /* COULOMB ELECTROSTATICS */ |
781 | velec = _mm_mul_ps(qq10,rinv10); |
782 | felec = _mm_mul_ps(velec,rinvsq10); |
783 | |
784 | fscal = felec; |
785 | |
786 | /* Calculate temporary vectorial force */ |
787 | tx = _mm_mul_ps(fscal,dx10); |
788 | ty = _mm_mul_ps(fscal,dy10); |
789 | tz = _mm_mul_ps(fscal,dz10); |
790 | |
791 | /* Update vectorial force */ |
792 | fix1 = _mm_add_ps(fix1,tx); |
793 | fiy1 = _mm_add_ps(fiy1,ty); |
794 | fiz1 = _mm_add_ps(fiz1,tz); |
795 | |
796 | fjx0 = _mm_add_ps(fjx0,tx); |
797 | fjy0 = _mm_add_ps(fjy0,ty); |
798 | fjz0 = _mm_add_ps(fjz0,tz); |
799 | |
800 | /************************** |
801 | * CALCULATE INTERACTIONS * |
802 | **************************/ |
803 | |
804 | /* Compute parameters for interactions between i and j atoms */ |
805 | qq20 = _mm_mul_ps(iq2,jq0); |
806 | |
807 | /* COULOMB ELECTROSTATICS */ |
808 | velec = _mm_mul_ps(qq20,rinv20); |
809 | felec = _mm_mul_ps(velec,rinvsq20); |
810 | |
811 | fscal = felec; |
812 | |
813 | /* Calculate temporary vectorial force */ |
814 | tx = _mm_mul_ps(fscal,dx20); |
815 | ty = _mm_mul_ps(fscal,dy20); |
816 | tz = _mm_mul_ps(fscal,dz20); |
817 | |
818 | /* Update vectorial force */ |
819 | fix2 = _mm_add_ps(fix2,tx); |
820 | fiy2 = _mm_add_ps(fiy2,ty); |
821 | fiz2 = _mm_add_ps(fiz2,tz); |
822 | |
823 | fjx0 = _mm_add_ps(fjx0,tx); |
824 | fjy0 = _mm_add_ps(fjy0,ty); |
825 | fjz0 = _mm_add_ps(fjz0,tz); |
826 | |
827 | fjptrA = f+j_coord_offsetA; |
828 | fjptrB = f+j_coord_offsetB; |
829 | fjptrC = f+j_coord_offsetC; |
830 | fjptrD = f+j_coord_offsetD; |
831 | |
832 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
833 | |
834 | /* Inner loop uses 88 flops */ |
835 | } |
836 | |
837 | if(jidx<j_index_end) |
838 | { |
839 | |
840 | /* Get j neighbor index, and coordinate index */ |
841 | jnrlistA = jjnr[jidx]; |
842 | jnrlistB = jjnr[jidx+1]; |
843 | jnrlistC = jjnr[jidx+2]; |
844 | jnrlistD = jjnr[jidx+3]; |
845 | /* Sign of each element will be negative for non-real atoms. |
846 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
847 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
848 | */ |
849 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
850 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
851 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
852 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
853 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
854 | j_coord_offsetA = DIM3*jnrA; |
855 | j_coord_offsetB = DIM3*jnrB; |
856 | j_coord_offsetC = DIM3*jnrC; |
857 | j_coord_offsetD = DIM3*jnrD; |
858 | |
859 | /* load j atom coordinates */ |
860 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
861 | x+j_coord_offsetC,x+j_coord_offsetD, |
862 | &jx0,&jy0,&jz0); |
863 | |
864 | /* Calculate displacement vector */ |
865 | dx00 = _mm_sub_ps(ix0,jx0); |
866 | dy00 = _mm_sub_ps(iy0,jy0); |
867 | dz00 = _mm_sub_ps(iz0,jz0); |
868 | dx10 = _mm_sub_ps(ix1,jx0); |
869 | dy10 = _mm_sub_ps(iy1,jy0); |
870 | dz10 = _mm_sub_ps(iz1,jz0); |
871 | dx20 = _mm_sub_ps(ix2,jx0); |
872 | dy20 = _mm_sub_ps(iy2,jy0); |
873 | dz20 = _mm_sub_ps(iz2,jz0); |
874 | |
875 | /* Calculate squared distance and things based on it */ |
876 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
877 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
878 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
879 | |
880 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
881 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
882 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
883 | |
884 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
885 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
886 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
887 | |
888 | /* Load parameters for j particles */ |
889 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
890 | charge+jnrC+0,charge+jnrD+0); |
891 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
892 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
893 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
894 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
895 | |
896 | fjx0 = _mm_setzero_ps(); |
897 | fjy0 = _mm_setzero_ps(); |
898 | fjz0 = _mm_setzero_ps(); |
899 | |
900 | /************************** |
901 | * CALCULATE INTERACTIONS * |
902 | **************************/ |
903 | |
904 | /* Compute parameters for interactions between i and j atoms */ |
905 | qq00 = _mm_mul_ps(iq0,jq0); |
906 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
907 | vdwparam+vdwioffset0+vdwjidx0B, |
908 | vdwparam+vdwioffset0+vdwjidx0C, |
909 | vdwparam+vdwioffset0+vdwjidx0D, |
910 | &c6_00,&c12_00); |
911 | |
912 | /* COULOMB ELECTROSTATICS */ |
913 | velec = _mm_mul_ps(qq00,rinv00); |
914 | felec = _mm_mul_ps(velec,rinvsq00); |
915 | |
916 | /* LENNARD-JONES DISPERSION/REPULSION */ |
917 | |
918 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
919 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
920 | |
921 | fscal = _mm_add_ps(felec,fvdw); |
922 | |
923 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
924 | |
925 | /* Calculate temporary vectorial force */ |
926 | tx = _mm_mul_ps(fscal,dx00); |
927 | ty = _mm_mul_ps(fscal,dy00); |
928 | tz = _mm_mul_ps(fscal,dz00); |
929 | |
930 | /* Update vectorial force */ |
931 | fix0 = _mm_add_ps(fix0,tx); |
932 | fiy0 = _mm_add_ps(fiy0,ty); |
933 | fiz0 = _mm_add_ps(fiz0,tz); |
934 | |
935 | fjx0 = _mm_add_ps(fjx0,tx); |
936 | fjy0 = _mm_add_ps(fjy0,ty); |
937 | fjz0 = _mm_add_ps(fjz0,tz); |
938 | |
939 | /************************** |
940 | * CALCULATE INTERACTIONS * |
941 | **************************/ |
942 | |
943 | /* Compute parameters for interactions between i and j atoms */ |
944 | qq10 = _mm_mul_ps(iq1,jq0); |
945 | |
946 | /* COULOMB ELECTROSTATICS */ |
947 | velec = _mm_mul_ps(qq10,rinv10); |
948 | felec = _mm_mul_ps(velec,rinvsq10); |
949 | |
950 | fscal = felec; |
951 | |
952 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
953 | |
954 | /* Calculate temporary vectorial force */ |
955 | tx = _mm_mul_ps(fscal,dx10); |
956 | ty = _mm_mul_ps(fscal,dy10); |
957 | tz = _mm_mul_ps(fscal,dz10); |
958 | |
959 | /* Update vectorial force */ |
960 | fix1 = _mm_add_ps(fix1,tx); |
961 | fiy1 = _mm_add_ps(fiy1,ty); |
962 | fiz1 = _mm_add_ps(fiz1,tz); |
963 | |
964 | fjx0 = _mm_add_ps(fjx0,tx); |
965 | fjy0 = _mm_add_ps(fjy0,ty); |
966 | fjz0 = _mm_add_ps(fjz0,tz); |
967 | |
968 | /************************** |
969 | * CALCULATE INTERACTIONS * |
970 | **************************/ |
971 | |
972 | /* Compute parameters for interactions between i and j atoms */ |
973 | qq20 = _mm_mul_ps(iq2,jq0); |
974 | |
975 | /* COULOMB ELECTROSTATICS */ |
976 | velec = _mm_mul_ps(qq20,rinv20); |
977 | felec = _mm_mul_ps(velec,rinvsq20); |
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 | } |