File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_sse4_1_single.c |
Location: | line 156, column 5 |
Description: | Value stored to 'j_coord_offsetA' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
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28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_sse4_1_single |
54 | * Electrostatics interaction: ReactionField |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Water3-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecRFCut_VdwLJSw_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 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
105 | real rswitch_scalar,d_scalar; |
106 | __m128 dummy_mask,cutoff_mask; |
107 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
108 | __m128 one = _mm_set1_ps(1.0); |
109 | __m128 two = _mm_set1_ps(2.0); |
110 | x = xx[0]; |
111 | f = ff[0]; |
112 | |
113 | nri = nlist->nri; |
114 | iinr = nlist->iinr; |
115 | jindex = nlist->jindex; |
116 | jjnr = nlist->jjnr; |
117 | shiftidx = nlist->shift; |
118 | gid = nlist->gid; |
119 | shiftvec = fr->shift_vec[0]; |
120 | fshift = fr->fshift[0]; |
121 | facel = _mm_set1_ps(fr->epsfac); |
122 | charge = mdatoms->chargeA; |
123 | krf = _mm_set1_ps(fr->ic->k_rf); |
124 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
125 | crf = _mm_set1_ps(fr->ic->c_rf); |
126 | nvdwtype = fr->ntype; |
127 | vdwparam = fr->nbfp; |
128 | vdwtype = mdatoms->typeA; |
129 | |
130 | /* Setup water-specific parameters */ |
131 | inr = nlist->iinr[0]; |
132 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+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 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
136 | |
137 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
138 | rcutoff_scalar = fr->rcoulomb; |
139 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
140 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
141 | |
142 | rswitch_scalar = fr->rvdw_switch; |
143 | rswitch = _mm_set1_ps(rswitch_scalar); |
144 | /* Setup switch parameters */ |
145 | d_scalar = rcutoff_scalar-rswitch_scalar; |
146 | d = _mm_set1_ps(d_scalar); |
147 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
148 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
149 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
150 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
151 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
152 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
153 | |
154 | /* Avoid stupid compiler warnings */ |
155 | jnrA = jnrB = jnrC = jnrD = 0; |
156 | j_coord_offsetA = 0; |
Value stored to 'j_coord_offsetA' is never read | |
157 | j_coord_offsetB = 0; |
158 | j_coord_offsetC = 0; |
159 | j_coord_offsetD = 0; |
160 | |
161 | outeriter = 0; |
162 | inneriter = 0; |
163 | |
164 | for(iidx=0;iidx<4*DIM3;iidx++) |
165 | { |
166 | scratch[iidx] = 0.0; |
167 | } |
168 | |
169 | /* Start outer loop over neighborlists */ |
170 | for(iidx=0; iidx<nri; iidx++) |
171 | { |
172 | /* Load shift vector for this list */ |
173 | i_shift_offset = DIM3*shiftidx[iidx]; |
174 | |
175 | /* Load limits for loop over neighbors */ |
176 | j_index_start = jindex[iidx]; |
177 | j_index_end = jindex[iidx+1]; |
178 | |
179 | /* Get outer coordinate index */ |
180 | inr = iinr[iidx]; |
181 | i_coord_offset = DIM3*inr; |
182 | |
183 | /* Load i particle coords and add shift vector */ |
184 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
185 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
186 | |
187 | fix0 = _mm_setzero_ps(); |
188 | fiy0 = _mm_setzero_ps(); |
189 | fiz0 = _mm_setzero_ps(); |
190 | fix1 = _mm_setzero_ps(); |
191 | fiy1 = _mm_setzero_ps(); |
192 | fiz1 = _mm_setzero_ps(); |
193 | fix2 = _mm_setzero_ps(); |
194 | fiy2 = _mm_setzero_ps(); |
195 | fiz2 = _mm_setzero_ps(); |
196 | |
197 | /* Reset potential sums */ |
198 | velecsum = _mm_setzero_ps(); |
199 | vvdwsum = _mm_setzero_ps(); |
200 | |
201 | /* Start inner kernel loop */ |
202 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
203 | { |
204 | |
205 | /* Get j neighbor index, and coordinate index */ |
206 | jnrA = jjnr[jidx]; |
207 | jnrB = jjnr[jidx+1]; |
208 | jnrC = jjnr[jidx+2]; |
209 | jnrD = jjnr[jidx+3]; |
210 | j_coord_offsetA = DIM3*jnrA; |
211 | j_coord_offsetB = DIM3*jnrB; |
212 | j_coord_offsetC = DIM3*jnrC; |
213 | j_coord_offsetD = DIM3*jnrD; |
214 | |
215 | /* load j atom coordinates */ |
216 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
217 | x+j_coord_offsetC,x+j_coord_offsetD, |
218 | &jx0,&jy0,&jz0); |
219 | |
220 | /* Calculate displacement vector */ |
221 | dx00 = _mm_sub_ps(ix0,jx0); |
222 | dy00 = _mm_sub_ps(iy0,jy0); |
223 | dz00 = _mm_sub_ps(iz0,jz0); |
224 | dx10 = _mm_sub_ps(ix1,jx0); |
225 | dy10 = _mm_sub_ps(iy1,jy0); |
226 | dz10 = _mm_sub_ps(iz1,jz0); |
227 | dx20 = _mm_sub_ps(ix2,jx0); |
228 | dy20 = _mm_sub_ps(iy2,jy0); |
229 | dz20 = _mm_sub_ps(iz2,jz0); |
230 | |
231 | /* Calculate squared distance and things based on it */ |
232 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
233 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
234 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
235 | |
236 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
237 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
238 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
239 | |
240 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
241 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
242 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
243 | |
244 | /* Load parameters for j particles */ |
245 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
246 | charge+jnrC+0,charge+jnrD+0); |
247 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
248 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
249 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
250 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
251 | |
252 | fjx0 = _mm_setzero_ps(); |
253 | fjy0 = _mm_setzero_ps(); |
254 | fjz0 = _mm_setzero_ps(); |
255 | |
256 | /************************** |
257 | * CALCULATE INTERACTIONS * |
258 | **************************/ |
259 | |
260 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
261 | { |
262 | |
263 | r00 = _mm_mul_ps(rsq00,rinv00); |
264 | |
265 | /* Compute parameters for interactions between i and j atoms */ |
266 | qq00 = _mm_mul_ps(iq0,jq0); |
267 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
268 | vdwparam+vdwioffset0+vdwjidx0B, |
269 | vdwparam+vdwioffset0+vdwjidx0C, |
270 | vdwparam+vdwioffset0+vdwjidx0D, |
271 | &c6_00,&c12_00); |
272 | |
273 | /* REACTION-FIELD ELECTROSTATICS */ |
274 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
275 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
276 | |
277 | /* LENNARD-JONES DISPERSION/REPULSION */ |
278 | |
279 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
280 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
281 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
282 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
283 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
284 | |
285 | d = _mm_sub_ps(r00,rswitch); |
286 | d = _mm_max_ps(d,_mm_setzero_ps()); |
287 | d2 = _mm_mul_ps(d,d); |
288 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
289 | |
290 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
291 | |
292 | /* Evaluate switch function */ |
293 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
294 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
295 | vvdw = _mm_mul_ps(vvdw,sw); |
296 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
297 | |
298 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
299 | velec = _mm_and_ps(velec,cutoff_mask); |
300 | velecsum = _mm_add_ps(velecsum,velec); |
301 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
302 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
303 | |
304 | fscal = _mm_add_ps(felec,fvdw); |
305 | |
306 | fscal = _mm_and_ps(fscal,cutoff_mask); |
307 | |
308 | /* Calculate temporary vectorial force */ |
309 | tx = _mm_mul_ps(fscal,dx00); |
310 | ty = _mm_mul_ps(fscal,dy00); |
311 | tz = _mm_mul_ps(fscal,dz00); |
312 | |
313 | /* Update vectorial force */ |
314 | fix0 = _mm_add_ps(fix0,tx); |
315 | fiy0 = _mm_add_ps(fiy0,ty); |
316 | fiz0 = _mm_add_ps(fiz0,tz); |
317 | |
318 | fjx0 = _mm_add_ps(fjx0,tx); |
319 | fjy0 = _mm_add_ps(fjy0,ty); |
320 | fjz0 = _mm_add_ps(fjz0,tz); |
321 | |
322 | } |
323 | |
324 | /************************** |
325 | * CALCULATE INTERACTIONS * |
326 | **************************/ |
327 | |
328 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
329 | { |
330 | |
331 | /* Compute parameters for interactions between i and j atoms */ |
332 | qq10 = _mm_mul_ps(iq1,jq0); |
333 | |
334 | /* REACTION-FIELD ELECTROSTATICS */ |
335 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
336 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
337 | |
338 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
339 | |
340 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
341 | velec = _mm_and_ps(velec,cutoff_mask); |
342 | velecsum = _mm_add_ps(velecsum,velec); |
343 | |
344 | fscal = felec; |
345 | |
346 | fscal = _mm_and_ps(fscal,cutoff_mask); |
347 | |
348 | /* Calculate temporary vectorial force */ |
349 | tx = _mm_mul_ps(fscal,dx10); |
350 | ty = _mm_mul_ps(fscal,dy10); |
351 | tz = _mm_mul_ps(fscal,dz10); |
352 | |
353 | /* Update vectorial force */ |
354 | fix1 = _mm_add_ps(fix1,tx); |
355 | fiy1 = _mm_add_ps(fiy1,ty); |
356 | fiz1 = _mm_add_ps(fiz1,tz); |
357 | |
358 | fjx0 = _mm_add_ps(fjx0,tx); |
359 | fjy0 = _mm_add_ps(fjy0,ty); |
360 | fjz0 = _mm_add_ps(fjz0,tz); |
361 | |
362 | } |
363 | |
364 | /************************** |
365 | * CALCULATE INTERACTIONS * |
366 | **************************/ |
367 | |
368 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
369 | { |
370 | |
371 | /* Compute parameters for interactions between i and j atoms */ |
372 | qq20 = _mm_mul_ps(iq2,jq0); |
373 | |
374 | /* REACTION-FIELD ELECTROSTATICS */ |
375 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
376 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
377 | |
378 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
379 | |
380 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
381 | velec = _mm_and_ps(velec,cutoff_mask); |
382 | velecsum = _mm_add_ps(velecsum,velec); |
383 | |
384 | fscal = felec; |
385 | |
386 | fscal = _mm_and_ps(fscal,cutoff_mask); |
387 | |
388 | /* Calculate temporary vectorial force */ |
389 | tx = _mm_mul_ps(fscal,dx20); |
390 | ty = _mm_mul_ps(fscal,dy20); |
391 | tz = _mm_mul_ps(fscal,dz20); |
392 | |
393 | /* Update vectorial force */ |
394 | fix2 = _mm_add_ps(fix2,tx); |
395 | fiy2 = _mm_add_ps(fiy2,ty); |
396 | fiz2 = _mm_add_ps(fiz2,tz); |
397 | |
398 | fjx0 = _mm_add_ps(fjx0,tx); |
399 | fjy0 = _mm_add_ps(fjy0,ty); |
400 | fjz0 = _mm_add_ps(fjz0,tz); |
401 | |
402 | } |
403 | |
404 | fjptrA = f+j_coord_offsetA; |
405 | fjptrB = f+j_coord_offsetB; |
406 | fjptrC = f+j_coord_offsetC; |
407 | fjptrD = f+j_coord_offsetD; |
408 | |
409 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
410 | |
411 | /* Inner loop uses 142 flops */ |
412 | } |
413 | |
414 | if(jidx<j_index_end) |
415 | { |
416 | |
417 | /* Get j neighbor index, and coordinate index */ |
418 | jnrlistA = jjnr[jidx]; |
419 | jnrlistB = jjnr[jidx+1]; |
420 | jnrlistC = jjnr[jidx+2]; |
421 | jnrlistD = jjnr[jidx+3]; |
422 | /* Sign of each element will be negative for non-real atoms. |
423 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
424 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
425 | */ |
426 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
427 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
428 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
429 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
430 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
431 | j_coord_offsetA = DIM3*jnrA; |
432 | j_coord_offsetB = DIM3*jnrB; |
433 | j_coord_offsetC = DIM3*jnrC; |
434 | j_coord_offsetD = DIM3*jnrD; |
435 | |
436 | /* load j atom coordinates */ |
437 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
438 | x+j_coord_offsetC,x+j_coord_offsetD, |
439 | &jx0,&jy0,&jz0); |
440 | |
441 | /* Calculate displacement vector */ |
442 | dx00 = _mm_sub_ps(ix0,jx0); |
443 | dy00 = _mm_sub_ps(iy0,jy0); |
444 | dz00 = _mm_sub_ps(iz0,jz0); |
445 | dx10 = _mm_sub_ps(ix1,jx0); |
446 | dy10 = _mm_sub_ps(iy1,jy0); |
447 | dz10 = _mm_sub_ps(iz1,jz0); |
448 | dx20 = _mm_sub_ps(ix2,jx0); |
449 | dy20 = _mm_sub_ps(iy2,jy0); |
450 | dz20 = _mm_sub_ps(iz2,jz0); |
451 | |
452 | /* Calculate squared distance and things based on it */ |
453 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
454 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
455 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
456 | |
457 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
458 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
459 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
460 | |
461 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
462 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
463 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
464 | |
465 | /* Load parameters for j particles */ |
466 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
467 | charge+jnrC+0,charge+jnrD+0); |
468 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
469 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
470 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
471 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
472 | |
473 | fjx0 = _mm_setzero_ps(); |
474 | fjy0 = _mm_setzero_ps(); |
475 | fjz0 = _mm_setzero_ps(); |
476 | |
477 | /************************** |
478 | * CALCULATE INTERACTIONS * |
479 | **************************/ |
480 | |
481 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
482 | { |
483 | |
484 | r00 = _mm_mul_ps(rsq00,rinv00); |
485 | r00 = _mm_andnot_ps(dummy_mask,r00); |
486 | |
487 | /* Compute parameters for interactions between i and j atoms */ |
488 | qq00 = _mm_mul_ps(iq0,jq0); |
489 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
490 | vdwparam+vdwioffset0+vdwjidx0B, |
491 | vdwparam+vdwioffset0+vdwjidx0C, |
492 | vdwparam+vdwioffset0+vdwjidx0D, |
493 | &c6_00,&c12_00); |
494 | |
495 | /* REACTION-FIELD ELECTROSTATICS */ |
496 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
497 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
498 | |
499 | /* LENNARD-JONES DISPERSION/REPULSION */ |
500 | |
501 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
502 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
503 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
504 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
505 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
506 | |
507 | d = _mm_sub_ps(r00,rswitch); |
508 | d = _mm_max_ps(d,_mm_setzero_ps()); |
509 | d2 = _mm_mul_ps(d,d); |
510 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
511 | |
512 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
513 | |
514 | /* Evaluate switch function */ |
515 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
516 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
517 | vvdw = _mm_mul_ps(vvdw,sw); |
518 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
519 | |
520 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
521 | velec = _mm_and_ps(velec,cutoff_mask); |
522 | velec = _mm_andnot_ps(dummy_mask,velec); |
523 | velecsum = _mm_add_ps(velecsum,velec); |
524 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
525 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
526 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
527 | |
528 | fscal = _mm_add_ps(felec,fvdw); |
529 | |
530 | fscal = _mm_and_ps(fscal,cutoff_mask); |
531 | |
532 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
533 | |
534 | /* Calculate temporary vectorial force */ |
535 | tx = _mm_mul_ps(fscal,dx00); |
536 | ty = _mm_mul_ps(fscal,dy00); |
537 | tz = _mm_mul_ps(fscal,dz00); |
538 | |
539 | /* Update vectorial force */ |
540 | fix0 = _mm_add_ps(fix0,tx); |
541 | fiy0 = _mm_add_ps(fiy0,ty); |
542 | fiz0 = _mm_add_ps(fiz0,tz); |
543 | |
544 | fjx0 = _mm_add_ps(fjx0,tx); |
545 | fjy0 = _mm_add_ps(fjy0,ty); |
546 | fjz0 = _mm_add_ps(fjz0,tz); |
547 | |
548 | } |
549 | |
550 | /************************** |
551 | * CALCULATE INTERACTIONS * |
552 | **************************/ |
553 | |
554 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
555 | { |
556 | |
557 | /* Compute parameters for interactions between i and j atoms */ |
558 | qq10 = _mm_mul_ps(iq1,jq0); |
559 | |
560 | /* REACTION-FIELD ELECTROSTATICS */ |
561 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
562 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
563 | |
564 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
565 | |
566 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
567 | velec = _mm_and_ps(velec,cutoff_mask); |
568 | velec = _mm_andnot_ps(dummy_mask,velec); |
569 | velecsum = _mm_add_ps(velecsum,velec); |
570 | |
571 | fscal = felec; |
572 | |
573 | fscal = _mm_and_ps(fscal,cutoff_mask); |
574 | |
575 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
576 | |
577 | /* Calculate temporary vectorial force */ |
578 | tx = _mm_mul_ps(fscal,dx10); |
579 | ty = _mm_mul_ps(fscal,dy10); |
580 | tz = _mm_mul_ps(fscal,dz10); |
581 | |
582 | /* Update vectorial force */ |
583 | fix1 = _mm_add_ps(fix1,tx); |
584 | fiy1 = _mm_add_ps(fiy1,ty); |
585 | fiz1 = _mm_add_ps(fiz1,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 | } |
592 | |
593 | /************************** |
594 | * CALCULATE INTERACTIONS * |
595 | **************************/ |
596 | |
597 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
598 | { |
599 | |
600 | /* Compute parameters for interactions between i and j atoms */ |
601 | qq20 = _mm_mul_ps(iq2,jq0); |
602 | |
603 | /* REACTION-FIELD ELECTROSTATICS */ |
604 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
605 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
606 | |
607 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
608 | |
609 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
610 | velec = _mm_and_ps(velec,cutoff_mask); |
611 | velec = _mm_andnot_ps(dummy_mask,velec); |
612 | velecsum = _mm_add_ps(velecsum,velec); |
613 | |
614 | fscal = felec; |
615 | |
616 | fscal = _mm_and_ps(fscal,cutoff_mask); |
617 | |
618 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
619 | |
620 | /* Calculate temporary vectorial force */ |
621 | tx = _mm_mul_ps(fscal,dx20); |
622 | ty = _mm_mul_ps(fscal,dy20); |
623 | tz = _mm_mul_ps(fscal,dz20); |
624 | |
625 | /* Update vectorial force */ |
626 | fix2 = _mm_add_ps(fix2,tx); |
627 | fiy2 = _mm_add_ps(fiy2,ty); |
628 | fiz2 = _mm_add_ps(fiz2,tz); |
629 | |
630 | fjx0 = _mm_add_ps(fjx0,tx); |
631 | fjy0 = _mm_add_ps(fjy0,ty); |
632 | fjz0 = _mm_add_ps(fjz0,tz); |
633 | |
634 | } |
635 | |
636 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
637 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
638 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
639 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
640 | |
641 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
642 | |
643 | /* Inner loop uses 143 flops */ |
644 | } |
645 | |
646 | /* End of innermost loop */ |
647 | |
648 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
649 | f+i_coord_offset,fshift+i_shift_offset); |
650 | |
651 | ggid = gid[iidx]; |
652 | /* Update potential energies */ |
653 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
654 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
655 | |
656 | /* Increment number of inner iterations */ |
657 | inneriter += j_index_end - j_index_start; |
658 | |
659 | /* Outer loop uses 20 flops */ |
660 | } |
661 | |
662 | /* Increment number of outer iterations */ |
663 | outeriter += nri; |
664 | |
665 | /* Update outer/inner flops */ |
666 | |
667 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*143)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_VF] += outeriter*20 + inneriter *143; |
668 | } |
669 | /* |
670 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_sse4_1_single |
671 | * Electrostatics interaction: ReactionField |
672 | * VdW interaction: LennardJones |
673 | * Geometry: Water3-Particle |
674 | * Calculate force/pot: Force |
675 | */ |
676 | void |
677 | nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_sse4_1_single |
678 | (t_nblist * gmx_restrict nlist, |
679 | rvec * gmx_restrict xx, |
680 | rvec * gmx_restrict ff, |
681 | t_forcerec * gmx_restrict fr, |
682 | t_mdatoms * gmx_restrict mdatoms, |
683 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
684 | t_nrnb * gmx_restrict nrnb) |
685 | { |
686 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
687 | * just 0 for non-waters. |
688 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
689 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
690 | */ |
691 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
692 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
693 | int jnrA,jnrB,jnrC,jnrD; |
694 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
695 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
696 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
697 | real rcutoff_scalar; |
698 | real *shiftvec,*fshift,*x,*f; |
699 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
700 | real scratch[4*DIM3]; |
701 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
702 | int vdwioffset0; |
703 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
704 | int vdwioffset1; |
705 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
706 | int vdwioffset2; |
707 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
708 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
709 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
710 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
711 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
712 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
713 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
714 | real *charge; |
715 | int nvdwtype; |
716 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
717 | int *vdwtype; |
718 | real *vdwparam; |
719 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
720 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
721 | __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
722 | real rswitch_scalar,d_scalar; |
723 | __m128 dummy_mask,cutoff_mask; |
724 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
725 | __m128 one = _mm_set1_ps(1.0); |
726 | __m128 two = _mm_set1_ps(2.0); |
727 | x = xx[0]; |
728 | f = ff[0]; |
729 | |
730 | nri = nlist->nri; |
731 | iinr = nlist->iinr; |
732 | jindex = nlist->jindex; |
733 | jjnr = nlist->jjnr; |
734 | shiftidx = nlist->shift; |
735 | gid = nlist->gid; |
736 | shiftvec = fr->shift_vec[0]; |
737 | fshift = fr->fshift[0]; |
738 | facel = _mm_set1_ps(fr->epsfac); |
739 | charge = mdatoms->chargeA; |
740 | krf = _mm_set1_ps(fr->ic->k_rf); |
741 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
742 | crf = _mm_set1_ps(fr->ic->c_rf); |
743 | nvdwtype = fr->ntype; |
744 | vdwparam = fr->nbfp; |
745 | vdwtype = mdatoms->typeA; |
746 | |
747 | /* Setup water-specific parameters */ |
748 | inr = nlist->iinr[0]; |
749 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
750 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
751 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
752 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
753 | |
754 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
755 | rcutoff_scalar = fr->rcoulomb; |
756 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
757 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
758 | |
759 | rswitch_scalar = fr->rvdw_switch; |
760 | rswitch = _mm_set1_ps(rswitch_scalar); |
761 | /* Setup switch parameters */ |
762 | d_scalar = rcutoff_scalar-rswitch_scalar; |
763 | d = _mm_set1_ps(d_scalar); |
764 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
765 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
766 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
767 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
768 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
769 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
770 | |
771 | /* Avoid stupid compiler warnings */ |
772 | jnrA = jnrB = jnrC = jnrD = 0; |
773 | j_coord_offsetA = 0; |
774 | j_coord_offsetB = 0; |
775 | j_coord_offsetC = 0; |
776 | j_coord_offsetD = 0; |
777 | |
778 | outeriter = 0; |
779 | inneriter = 0; |
780 | |
781 | for(iidx=0;iidx<4*DIM3;iidx++) |
782 | { |
783 | scratch[iidx] = 0.0; |
784 | } |
785 | |
786 | /* Start outer loop over neighborlists */ |
787 | for(iidx=0; iidx<nri; iidx++) |
788 | { |
789 | /* Load shift vector for this list */ |
790 | i_shift_offset = DIM3*shiftidx[iidx]; |
791 | |
792 | /* Load limits for loop over neighbors */ |
793 | j_index_start = jindex[iidx]; |
794 | j_index_end = jindex[iidx+1]; |
795 | |
796 | /* Get outer coordinate index */ |
797 | inr = iinr[iidx]; |
798 | i_coord_offset = DIM3*inr; |
799 | |
800 | /* Load i particle coords and add shift vector */ |
801 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
802 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
803 | |
804 | fix0 = _mm_setzero_ps(); |
805 | fiy0 = _mm_setzero_ps(); |
806 | fiz0 = _mm_setzero_ps(); |
807 | fix1 = _mm_setzero_ps(); |
808 | fiy1 = _mm_setzero_ps(); |
809 | fiz1 = _mm_setzero_ps(); |
810 | fix2 = _mm_setzero_ps(); |
811 | fiy2 = _mm_setzero_ps(); |
812 | fiz2 = _mm_setzero_ps(); |
813 | |
814 | /* Start inner kernel loop */ |
815 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
816 | { |
817 | |
818 | /* Get j neighbor index, and coordinate index */ |
819 | jnrA = jjnr[jidx]; |
820 | jnrB = jjnr[jidx+1]; |
821 | jnrC = jjnr[jidx+2]; |
822 | jnrD = jjnr[jidx+3]; |
823 | j_coord_offsetA = DIM3*jnrA; |
824 | j_coord_offsetB = DIM3*jnrB; |
825 | j_coord_offsetC = DIM3*jnrC; |
826 | j_coord_offsetD = DIM3*jnrD; |
827 | |
828 | /* load j atom coordinates */ |
829 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
830 | x+j_coord_offsetC,x+j_coord_offsetD, |
831 | &jx0,&jy0,&jz0); |
832 | |
833 | /* Calculate displacement vector */ |
834 | dx00 = _mm_sub_ps(ix0,jx0); |
835 | dy00 = _mm_sub_ps(iy0,jy0); |
836 | dz00 = _mm_sub_ps(iz0,jz0); |
837 | dx10 = _mm_sub_ps(ix1,jx0); |
838 | dy10 = _mm_sub_ps(iy1,jy0); |
839 | dz10 = _mm_sub_ps(iz1,jz0); |
840 | dx20 = _mm_sub_ps(ix2,jx0); |
841 | dy20 = _mm_sub_ps(iy2,jy0); |
842 | dz20 = _mm_sub_ps(iz2,jz0); |
843 | |
844 | /* Calculate squared distance and things based on it */ |
845 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
846 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
847 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
848 | |
849 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
850 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
851 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
852 | |
853 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
854 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
855 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
856 | |
857 | /* Load parameters for j particles */ |
858 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
859 | charge+jnrC+0,charge+jnrD+0); |
860 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
861 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
862 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
863 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
864 | |
865 | fjx0 = _mm_setzero_ps(); |
866 | fjy0 = _mm_setzero_ps(); |
867 | fjz0 = _mm_setzero_ps(); |
868 | |
869 | /************************** |
870 | * CALCULATE INTERACTIONS * |
871 | **************************/ |
872 | |
873 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
874 | { |
875 | |
876 | r00 = _mm_mul_ps(rsq00,rinv00); |
877 | |
878 | /* Compute parameters for interactions between i and j atoms */ |
879 | qq00 = _mm_mul_ps(iq0,jq0); |
880 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
881 | vdwparam+vdwioffset0+vdwjidx0B, |
882 | vdwparam+vdwioffset0+vdwjidx0C, |
883 | vdwparam+vdwioffset0+vdwjidx0D, |
884 | &c6_00,&c12_00); |
885 | |
886 | /* REACTION-FIELD ELECTROSTATICS */ |
887 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
888 | |
889 | /* LENNARD-JONES DISPERSION/REPULSION */ |
890 | |
891 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
892 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
893 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
894 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
895 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
896 | |
897 | d = _mm_sub_ps(r00,rswitch); |
898 | d = _mm_max_ps(d,_mm_setzero_ps()); |
899 | d2 = _mm_mul_ps(d,d); |
900 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
901 | |
902 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
903 | |
904 | /* Evaluate switch function */ |
905 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
906 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
907 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
908 | |
909 | fscal = _mm_add_ps(felec,fvdw); |
910 | |
911 | fscal = _mm_and_ps(fscal,cutoff_mask); |
912 | |
913 | /* Calculate temporary vectorial force */ |
914 | tx = _mm_mul_ps(fscal,dx00); |
915 | ty = _mm_mul_ps(fscal,dy00); |
916 | tz = _mm_mul_ps(fscal,dz00); |
917 | |
918 | /* Update vectorial force */ |
919 | fix0 = _mm_add_ps(fix0,tx); |
920 | fiy0 = _mm_add_ps(fiy0,ty); |
921 | fiz0 = _mm_add_ps(fiz0,tz); |
922 | |
923 | fjx0 = _mm_add_ps(fjx0,tx); |
924 | fjy0 = _mm_add_ps(fjy0,ty); |
925 | fjz0 = _mm_add_ps(fjz0,tz); |
926 | |
927 | } |
928 | |
929 | /************************** |
930 | * CALCULATE INTERACTIONS * |
931 | **************************/ |
932 | |
933 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
934 | { |
935 | |
936 | /* Compute parameters for interactions between i and j atoms */ |
937 | qq10 = _mm_mul_ps(iq1,jq0); |
938 | |
939 | /* REACTION-FIELD ELECTROSTATICS */ |
940 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
941 | |
942 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
943 | |
944 | fscal = felec; |
945 | |
946 | fscal = _mm_and_ps(fscal,cutoff_mask); |
947 | |
948 | /* Calculate temporary vectorial force */ |
949 | tx = _mm_mul_ps(fscal,dx10); |
950 | ty = _mm_mul_ps(fscal,dy10); |
951 | tz = _mm_mul_ps(fscal,dz10); |
952 | |
953 | /* Update vectorial force */ |
954 | fix1 = _mm_add_ps(fix1,tx); |
955 | fiy1 = _mm_add_ps(fiy1,ty); |
956 | fiz1 = _mm_add_ps(fiz1,tz); |
957 | |
958 | fjx0 = _mm_add_ps(fjx0,tx); |
959 | fjy0 = _mm_add_ps(fjy0,ty); |
960 | fjz0 = _mm_add_ps(fjz0,tz); |
961 | |
962 | } |
963 | |
964 | /************************** |
965 | * CALCULATE INTERACTIONS * |
966 | **************************/ |
967 | |
968 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
969 | { |
970 | |
971 | /* Compute parameters for interactions between i and j atoms */ |
972 | qq20 = _mm_mul_ps(iq2,jq0); |
973 | |
974 | /* REACTION-FIELD ELECTROSTATICS */ |
975 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
976 | |
977 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
978 | |
979 | fscal = felec; |
980 | |
981 | fscal = _mm_and_ps(fscal,cutoff_mask); |
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 | } |
998 | |
999 | fjptrA = f+j_coord_offsetA; |
1000 | fjptrB = f+j_coord_offsetB; |
1001 | fjptrC = f+j_coord_offsetC; |
1002 | fjptrD = f+j_coord_offsetD; |
1003 | |
1004 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1005 | |
1006 | /* Inner loop uses 121 flops */ |
1007 | } |
1008 | |
1009 | if(jidx<j_index_end) |
1010 | { |
1011 | |
1012 | /* Get j neighbor index, and coordinate index */ |
1013 | jnrlistA = jjnr[jidx]; |
1014 | jnrlistB = jjnr[jidx+1]; |
1015 | jnrlistC = jjnr[jidx+2]; |
1016 | jnrlistD = jjnr[jidx+3]; |
1017 | /* Sign of each element will be negative for non-real atoms. |
1018 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1019 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1020 | */ |
1021 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1022 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1023 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1024 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1025 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1026 | j_coord_offsetA = DIM3*jnrA; |
1027 | j_coord_offsetB = DIM3*jnrB; |
1028 | j_coord_offsetC = DIM3*jnrC; |
1029 | j_coord_offsetD = DIM3*jnrD; |
1030 | |
1031 | /* load j atom coordinates */ |
1032 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1033 | x+j_coord_offsetC,x+j_coord_offsetD, |
1034 | &jx0,&jy0,&jz0); |
1035 | |
1036 | /* Calculate displacement vector */ |
1037 | dx00 = _mm_sub_ps(ix0,jx0); |
1038 | dy00 = _mm_sub_ps(iy0,jy0); |
1039 | dz00 = _mm_sub_ps(iz0,jz0); |
1040 | dx10 = _mm_sub_ps(ix1,jx0); |
1041 | dy10 = _mm_sub_ps(iy1,jy0); |
1042 | dz10 = _mm_sub_ps(iz1,jz0); |
1043 | dx20 = _mm_sub_ps(ix2,jx0); |
1044 | dy20 = _mm_sub_ps(iy2,jy0); |
1045 | dz20 = _mm_sub_ps(iz2,jz0); |
1046 | |
1047 | /* Calculate squared distance and things based on it */ |
1048 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1049 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1050 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1051 | |
1052 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1053 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1054 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1055 | |
1056 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1057 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1058 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1059 | |
1060 | /* Load parameters for j particles */ |
1061 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1062 | charge+jnrC+0,charge+jnrD+0); |
1063 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1064 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1065 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1066 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1067 | |
1068 | fjx0 = _mm_setzero_ps(); |
1069 | fjy0 = _mm_setzero_ps(); |
1070 | fjz0 = _mm_setzero_ps(); |
1071 | |
1072 | /************************** |
1073 | * CALCULATE INTERACTIONS * |
1074 | **************************/ |
1075 | |
1076 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1077 | { |
1078 | |
1079 | r00 = _mm_mul_ps(rsq00,rinv00); |
1080 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1081 | |
1082 | /* Compute parameters for interactions between i and j atoms */ |
1083 | qq00 = _mm_mul_ps(iq0,jq0); |
1084 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1085 | vdwparam+vdwioffset0+vdwjidx0B, |
1086 | vdwparam+vdwioffset0+vdwjidx0C, |
1087 | vdwparam+vdwioffset0+vdwjidx0D, |
1088 | &c6_00,&c12_00); |
1089 | |
1090 | /* REACTION-FIELD ELECTROSTATICS */ |
1091 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
1092 | |
1093 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1094 | |
1095 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1096 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
1097 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
1098 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
1099 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
1100 | |
1101 | d = _mm_sub_ps(r00,rswitch); |
1102 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1103 | d2 = _mm_mul_ps(d,d); |
1104 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1105 | |
1106 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1107 | |
1108 | /* Evaluate switch function */ |
1109 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1110 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
1111 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1112 | |
1113 | fscal = _mm_add_ps(felec,fvdw); |
1114 | |
1115 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1116 | |
1117 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1118 | |
1119 | /* Calculate temporary vectorial force */ |
1120 | tx = _mm_mul_ps(fscal,dx00); |
1121 | ty = _mm_mul_ps(fscal,dy00); |
1122 | tz = _mm_mul_ps(fscal,dz00); |
1123 | |
1124 | /* Update vectorial force */ |
1125 | fix0 = _mm_add_ps(fix0,tx); |
1126 | fiy0 = _mm_add_ps(fiy0,ty); |
1127 | fiz0 = _mm_add_ps(fiz0,tz); |
1128 | |
1129 | fjx0 = _mm_add_ps(fjx0,tx); |
1130 | fjy0 = _mm_add_ps(fjy0,ty); |
1131 | fjz0 = _mm_add_ps(fjz0,tz); |
1132 | |
1133 | } |
1134 | |
1135 | /************************** |
1136 | * CALCULATE INTERACTIONS * |
1137 | **************************/ |
1138 | |
1139 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1140 | { |
1141 | |
1142 | /* Compute parameters for interactions between i and j atoms */ |
1143 | qq10 = _mm_mul_ps(iq1,jq0); |
1144 | |
1145 | /* REACTION-FIELD ELECTROSTATICS */ |
1146 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
1147 | |
1148 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1149 | |
1150 | fscal = felec; |
1151 | |
1152 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1153 | |
1154 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1155 | |
1156 | /* Calculate temporary vectorial force */ |
1157 | tx = _mm_mul_ps(fscal,dx10); |
1158 | ty = _mm_mul_ps(fscal,dy10); |
1159 | tz = _mm_mul_ps(fscal,dz10); |
1160 | |
1161 | /* Update vectorial force */ |
1162 | fix1 = _mm_add_ps(fix1,tx); |
1163 | fiy1 = _mm_add_ps(fiy1,ty); |
1164 | fiz1 = _mm_add_ps(fiz1,tz); |
1165 | |
1166 | fjx0 = _mm_add_ps(fjx0,tx); |
1167 | fjy0 = _mm_add_ps(fjy0,ty); |
1168 | fjz0 = _mm_add_ps(fjz0,tz); |
1169 | |
1170 | } |
1171 | |
1172 | /************************** |
1173 | * CALCULATE INTERACTIONS * |
1174 | **************************/ |
1175 | |
1176 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1177 | { |
1178 | |
1179 | /* Compute parameters for interactions between i and j atoms */ |
1180 | qq20 = _mm_mul_ps(iq2,jq0); |
1181 | |
1182 | /* REACTION-FIELD ELECTROSTATICS */ |
1183 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
1184 | |
1185 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1186 | |
1187 | fscal = felec; |
1188 | |
1189 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1190 | |
1191 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1192 | |
1193 | /* Calculate temporary vectorial force */ |
1194 | tx = _mm_mul_ps(fscal,dx20); |
1195 | ty = _mm_mul_ps(fscal,dy20); |
1196 | tz = _mm_mul_ps(fscal,dz20); |
1197 | |
1198 | /* Update vectorial force */ |
1199 | fix2 = _mm_add_ps(fix2,tx); |
1200 | fiy2 = _mm_add_ps(fiy2,ty); |
1201 | fiz2 = _mm_add_ps(fiz2,tz); |
1202 | |
1203 | fjx0 = _mm_add_ps(fjx0,tx); |
1204 | fjy0 = _mm_add_ps(fjy0,ty); |
1205 | fjz0 = _mm_add_ps(fjz0,tz); |
1206 | |
1207 | } |
1208 | |
1209 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1210 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1211 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1212 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1213 | |
1214 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1215 | |
1216 | /* Inner loop uses 122 flops */ |
1217 | } |
1218 | |
1219 | /* End of innermost loop */ |
1220 | |
1221 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1222 | f+i_coord_offset,fshift+i_shift_offset); |
1223 | |
1224 | /* Increment number of inner iterations */ |
1225 | inneriter += j_index_end - j_index_start; |
1226 | |
1227 | /* Outer loop uses 18 flops */ |
1228 | } |
1229 | |
1230 | /* Increment number of outer iterations */ |
1231 | outeriter += nri; |
1232 | |
1233 | /* Update outer/inner flops */ |
1234 | |
1235 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*122)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_F] += outeriter*18 + inneriter *122; |
1236 | } |