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Remove nb-parameters from t_forcerec
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse4_1_single / nb_kernel_ElecRF_VdwLJ_GeomW3W3_sse4_1_single.c
blob0fe89de77d902022ac8c55c0ad921bd318548523
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014,2015,2017, 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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23 *
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
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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 #include "gmxpre.h"
39
40 #include "config.h"
41
42 #include <math.h>
43
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
46
47 #include "kernelutil_x86_sse4_1_single.h"
48
49 /*
50 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW3W3_VF_sse4_1_single
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: LennardJones
53 * Geometry: Water3-Water3
54 * Calculate force/pot: PotentialAndForce
55 */
56 void
57 nb_kernel_ElecRF_VdwLJ_GeomW3W3_VF_sse4_1_single
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
65 {
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
70 */
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
73 int jnrA,jnrB,jnrC,jnrD;
74 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
75 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real rcutoff_scalar;
78 real *shiftvec,*fshift,*x,*f;
79 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
80 real scratch[4*DIM];
81 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
82 int vdwioffset0;
83 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
84 int vdwioffset1;
85 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
86 int vdwioffset2;
87 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
89 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
91 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
92 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
93 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
94 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
96 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
97 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
99 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
100 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
101 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
102 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
103 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
104 real *charge;
105 int nvdwtype;
106 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
107 int *vdwtype;
108 real *vdwparam;
109 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
110 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
111 __m128 dummy_mask,cutoff_mask;
112 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
113 __m128 one = _mm_set1_ps(1.0);
114 __m128 two = _mm_set1_ps(2.0);
115 x = xx[0];
116 f = ff[0];
117
118 nri = nlist->nri;
119 iinr = nlist->iinr;
120 jindex = nlist->jindex;
121 jjnr = nlist->jjnr;
122 shiftidx = nlist->shift;
123 gid = nlist->gid;
124 shiftvec = fr->shift_vec[0];
125 fshift = fr->fshift[0];
126 facel = _mm_set1_ps(fr->ic->epsfac);
127 charge = mdatoms->chargeA;
128 krf = _mm_set1_ps(fr->ic->k_rf);
129 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
130 crf = _mm_set1_ps(fr->ic->c_rf);
131 nvdwtype = fr->ntype;
132 vdwparam = fr->nbfp;
133 vdwtype = mdatoms->typeA;
134
135 /* Setup water-specific parameters */
136 inr = nlist->iinr[0];
137 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
138 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
139 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
140 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
141
142 jq0 = _mm_set1_ps(charge[inr+0]);
143 jq1 = _mm_set1_ps(charge[inr+1]);
144 jq2 = _mm_set1_ps(charge[inr+2]);
145 vdwjidx0A = 2*vdwtype[inr+0];
146 qq00 = _mm_mul_ps(iq0,jq0);
147 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
148 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
149 qq01 = _mm_mul_ps(iq0,jq1);
150 qq02 = _mm_mul_ps(iq0,jq2);
151 qq10 = _mm_mul_ps(iq1,jq0);
152 qq11 = _mm_mul_ps(iq1,jq1);
153 qq12 = _mm_mul_ps(iq1,jq2);
154 qq20 = _mm_mul_ps(iq2,jq0);
155 qq21 = _mm_mul_ps(iq2,jq1);
156 qq22 = _mm_mul_ps(iq2,jq2);
157
158 /* Avoid stupid compiler warnings */
159 jnrA = jnrB = jnrC = jnrD = 0;
160 j_coord_offsetA = 0;
161 j_coord_offsetB = 0;
162 j_coord_offsetC = 0;
163 j_coord_offsetD = 0;
164
165 outeriter = 0;
166 inneriter = 0;
167
168 for(iidx=0;iidx<4*DIM;iidx++)
169 {
170 scratch[iidx] = 0.0;
171 }
172
173 /* Start outer loop over neighborlists */
174 for(iidx=0; iidx<nri; iidx++)
175 {
176 /* Load shift vector for this list */
177 i_shift_offset = DIM*shiftidx[iidx];
178
179 /* Load limits for loop over neighbors */
180 j_index_start = jindex[iidx];
181 j_index_end = jindex[iidx+1];
182
183 /* Get outer coordinate index */
184 inr = iinr[iidx];
185 i_coord_offset = DIM*inr;
186
187 /* Load i particle coords and add shift vector */
188 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
189 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
190
191 fix0 = _mm_setzero_ps();
192 fiy0 = _mm_setzero_ps();
193 fiz0 = _mm_setzero_ps();
194 fix1 = _mm_setzero_ps();
195 fiy1 = _mm_setzero_ps();
196 fiz1 = _mm_setzero_ps();
197 fix2 = _mm_setzero_ps();
198 fiy2 = _mm_setzero_ps();
199 fiz2 = _mm_setzero_ps();
200
201 /* Reset potential sums */
202 velecsum = _mm_setzero_ps();
203 vvdwsum = _mm_setzero_ps();
204
205 /* Start inner kernel loop */
206 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
207 {
208
209 /* Get j neighbor index, and coordinate index */
210 jnrA = jjnr[jidx];
211 jnrB = jjnr[jidx+1];
212 jnrC = jjnr[jidx+2];
213 jnrD = jjnr[jidx+3];
214 j_coord_offsetA = DIM*jnrA;
215 j_coord_offsetB = DIM*jnrB;
216 j_coord_offsetC = DIM*jnrC;
217 j_coord_offsetD = DIM*jnrD;
218
219 /* load j atom coordinates */
220 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
221 x+j_coord_offsetC,x+j_coord_offsetD,
222 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
223
224 /* Calculate displacement vector */
225 dx00 = _mm_sub_ps(ix0,jx0);
226 dy00 = _mm_sub_ps(iy0,jy0);
227 dz00 = _mm_sub_ps(iz0,jz0);
228 dx01 = _mm_sub_ps(ix0,jx1);
229 dy01 = _mm_sub_ps(iy0,jy1);
230 dz01 = _mm_sub_ps(iz0,jz1);
231 dx02 = _mm_sub_ps(ix0,jx2);
232 dy02 = _mm_sub_ps(iy0,jy2);
233 dz02 = _mm_sub_ps(iz0,jz2);
234 dx10 = _mm_sub_ps(ix1,jx0);
235 dy10 = _mm_sub_ps(iy1,jy0);
236 dz10 = _mm_sub_ps(iz1,jz0);
237 dx11 = _mm_sub_ps(ix1,jx1);
238 dy11 = _mm_sub_ps(iy1,jy1);
239 dz11 = _mm_sub_ps(iz1,jz1);
240 dx12 = _mm_sub_ps(ix1,jx2);
241 dy12 = _mm_sub_ps(iy1,jy2);
242 dz12 = _mm_sub_ps(iz1,jz2);
243 dx20 = _mm_sub_ps(ix2,jx0);
244 dy20 = _mm_sub_ps(iy2,jy0);
245 dz20 = _mm_sub_ps(iz2,jz0);
246 dx21 = _mm_sub_ps(ix2,jx1);
247 dy21 = _mm_sub_ps(iy2,jy1);
248 dz21 = _mm_sub_ps(iz2,jz1);
249 dx22 = _mm_sub_ps(ix2,jx2);
250 dy22 = _mm_sub_ps(iy2,jy2);
251 dz22 = _mm_sub_ps(iz2,jz2);
252
253 /* Calculate squared distance and things based on it */
254 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
255 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
256 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
257 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
258 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
259 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
260 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
261 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
262 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
263
264 rinv00 = sse41_invsqrt_f(rsq00);
265 rinv01 = sse41_invsqrt_f(rsq01);
266 rinv02 = sse41_invsqrt_f(rsq02);
267 rinv10 = sse41_invsqrt_f(rsq10);
268 rinv11 = sse41_invsqrt_f(rsq11);
269 rinv12 = sse41_invsqrt_f(rsq12);
270 rinv20 = sse41_invsqrt_f(rsq20);
271 rinv21 = sse41_invsqrt_f(rsq21);
272 rinv22 = sse41_invsqrt_f(rsq22);
273
274 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
275 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
276 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
277 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
278 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
279 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
280 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
281 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
282 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
283
284 fjx0 = _mm_setzero_ps();
285 fjy0 = _mm_setzero_ps();
286 fjz0 = _mm_setzero_ps();
287 fjx1 = _mm_setzero_ps();
288 fjy1 = _mm_setzero_ps();
289 fjz1 = _mm_setzero_ps();
290 fjx2 = _mm_setzero_ps();
291 fjy2 = _mm_setzero_ps();
292 fjz2 = _mm_setzero_ps();
293
294 /**************************
295 * CALCULATE INTERACTIONS *
296 **************************/
297
298 /* REACTION-FIELD ELECTROSTATICS */
299 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
300 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
301
302 /* LENNARD-JONES DISPERSION/REPULSION */
303
304 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
305 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
306 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
307 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
308 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
309
310 /* Update potential sum for this i atom from the interaction with this j atom. */
311 velecsum = _mm_add_ps(velecsum,velec);
312 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
313
314 fscal = _mm_add_ps(felec,fvdw);
315
316 /* Calculate temporary vectorial force */
317 tx = _mm_mul_ps(fscal,dx00);
318 ty = _mm_mul_ps(fscal,dy00);
319 tz = _mm_mul_ps(fscal,dz00);
320
321 /* Update vectorial force */
322 fix0 = _mm_add_ps(fix0,tx);
323 fiy0 = _mm_add_ps(fiy0,ty);
324 fiz0 = _mm_add_ps(fiz0,tz);
325
326 fjx0 = _mm_add_ps(fjx0,tx);
327 fjy0 = _mm_add_ps(fjy0,ty);
328 fjz0 = _mm_add_ps(fjz0,tz);
329
330 /**************************
331 * CALCULATE INTERACTIONS *
332 **************************/
333
334 /* REACTION-FIELD ELECTROSTATICS */
335 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
336 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
337
338 /* Update potential sum for this i atom from the interaction with this j atom. */
339 velecsum = _mm_add_ps(velecsum,velec);
340
341 fscal = felec;
342
343 /* Calculate temporary vectorial force */
344 tx = _mm_mul_ps(fscal,dx01);
345 ty = _mm_mul_ps(fscal,dy01);
346 tz = _mm_mul_ps(fscal,dz01);
347
348 /* Update vectorial force */
349 fix0 = _mm_add_ps(fix0,tx);
350 fiy0 = _mm_add_ps(fiy0,ty);
351 fiz0 = _mm_add_ps(fiz0,tz);
352
353 fjx1 = _mm_add_ps(fjx1,tx);
354 fjy1 = _mm_add_ps(fjy1,ty);
355 fjz1 = _mm_add_ps(fjz1,tz);
356
357 /**************************
358 * CALCULATE INTERACTIONS *
359 **************************/
360
361 /* REACTION-FIELD ELECTROSTATICS */
362 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
363 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
364
365 /* Update potential sum for this i atom from the interaction with this j atom. */
366 velecsum = _mm_add_ps(velecsum,velec);
367
368 fscal = felec;
369
370 /* Calculate temporary vectorial force */
371 tx = _mm_mul_ps(fscal,dx02);
372 ty = _mm_mul_ps(fscal,dy02);
373 tz = _mm_mul_ps(fscal,dz02);
374
375 /* Update vectorial force */
376 fix0 = _mm_add_ps(fix0,tx);
377 fiy0 = _mm_add_ps(fiy0,ty);
378 fiz0 = _mm_add_ps(fiz0,tz);
379
380 fjx2 = _mm_add_ps(fjx2,tx);
381 fjy2 = _mm_add_ps(fjy2,ty);
382 fjz2 = _mm_add_ps(fjz2,tz);
383
384 /**************************
385 * CALCULATE INTERACTIONS *
386 **************************/
387
388 /* REACTION-FIELD ELECTROSTATICS */
389 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
390 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
391
392 /* Update potential sum for this i atom from the interaction with this j atom. */
393 velecsum = _mm_add_ps(velecsum,velec);
394
395 fscal = felec;
396
397 /* Calculate temporary vectorial force */
398 tx = _mm_mul_ps(fscal,dx10);
399 ty = _mm_mul_ps(fscal,dy10);
400 tz = _mm_mul_ps(fscal,dz10);
401
402 /* Update vectorial force */
403 fix1 = _mm_add_ps(fix1,tx);
404 fiy1 = _mm_add_ps(fiy1,ty);
405 fiz1 = _mm_add_ps(fiz1,tz);
406
407 fjx0 = _mm_add_ps(fjx0,tx);
408 fjy0 = _mm_add_ps(fjy0,ty);
409 fjz0 = _mm_add_ps(fjz0,tz);
410
411 /**************************
412 * CALCULATE INTERACTIONS *
413 **************************/
414
415 /* REACTION-FIELD ELECTROSTATICS */
416 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
417 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
418
419 /* Update potential sum for this i atom from the interaction with this j atom. */
420 velecsum = _mm_add_ps(velecsum,velec);
421
422 fscal = felec;
423
424 /* Calculate temporary vectorial force */
425 tx = _mm_mul_ps(fscal,dx11);
426 ty = _mm_mul_ps(fscal,dy11);
427 tz = _mm_mul_ps(fscal,dz11);
428
429 /* Update vectorial force */
430 fix1 = _mm_add_ps(fix1,tx);
431 fiy1 = _mm_add_ps(fiy1,ty);
432 fiz1 = _mm_add_ps(fiz1,tz);
433
434 fjx1 = _mm_add_ps(fjx1,tx);
435 fjy1 = _mm_add_ps(fjy1,ty);
436 fjz1 = _mm_add_ps(fjz1,tz);
437
438 /**************************
439 * CALCULATE INTERACTIONS *
440 **************************/
441
442 /* REACTION-FIELD ELECTROSTATICS */
443 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
444 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
445
446 /* Update potential sum for this i atom from the interaction with this j atom. */
447 velecsum = _mm_add_ps(velecsum,velec);
448
449 fscal = felec;
450
451 /* Calculate temporary vectorial force */
452 tx = _mm_mul_ps(fscal,dx12);
453 ty = _mm_mul_ps(fscal,dy12);
454 tz = _mm_mul_ps(fscal,dz12);
455
456 /* Update vectorial force */
457 fix1 = _mm_add_ps(fix1,tx);
458 fiy1 = _mm_add_ps(fiy1,ty);
459 fiz1 = _mm_add_ps(fiz1,tz);
460
461 fjx2 = _mm_add_ps(fjx2,tx);
462 fjy2 = _mm_add_ps(fjy2,ty);
463 fjz2 = _mm_add_ps(fjz2,tz);
464
465 /**************************
466 * CALCULATE INTERACTIONS *
467 **************************/
468
469 /* REACTION-FIELD ELECTROSTATICS */
470 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
471 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
472
473 /* Update potential sum for this i atom from the interaction with this j atom. */
474 velecsum = _mm_add_ps(velecsum,velec);
475
476 fscal = felec;
477
478 /* Calculate temporary vectorial force */
479 tx = _mm_mul_ps(fscal,dx20);
480 ty = _mm_mul_ps(fscal,dy20);
481 tz = _mm_mul_ps(fscal,dz20);
482
483 /* Update vectorial force */
484 fix2 = _mm_add_ps(fix2,tx);
485 fiy2 = _mm_add_ps(fiy2,ty);
486 fiz2 = _mm_add_ps(fiz2,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 /* REACTION-FIELD ELECTROSTATICS */
497 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
498 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
499
500 /* Update potential sum for this i atom from the interaction with this j atom. */
501 velecsum = _mm_add_ps(velecsum,velec);
502
503 fscal = felec;
504
505 /* Calculate temporary vectorial force */
506 tx = _mm_mul_ps(fscal,dx21);
507 ty = _mm_mul_ps(fscal,dy21);
508 tz = _mm_mul_ps(fscal,dz21);
509
510 /* Update vectorial force */
511 fix2 = _mm_add_ps(fix2,tx);
512 fiy2 = _mm_add_ps(fiy2,ty);
513 fiz2 = _mm_add_ps(fiz2,tz);
514
515 fjx1 = _mm_add_ps(fjx1,tx);
516 fjy1 = _mm_add_ps(fjy1,ty);
517 fjz1 = _mm_add_ps(fjz1,tz);
518
519 /**************************
520 * CALCULATE INTERACTIONS *
521 **************************/
522
523 /* REACTION-FIELD ELECTROSTATICS */
524 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
525 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
526
527 /* Update potential sum for this i atom from the interaction with this j atom. */
528 velecsum = _mm_add_ps(velecsum,velec);
529
530 fscal = felec;
531
532 /* Calculate temporary vectorial force */
533 tx = _mm_mul_ps(fscal,dx22);
534 ty = _mm_mul_ps(fscal,dy22);
535 tz = _mm_mul_ps(fscal,dz22);
536
537 /* Update vectorial force */
538 fix2 = _mm_add_ps(fix2,tx);
539 fiy2 = _mm_add_ps(fiy2,ty);
540 fiz2 = _mm_add_ps(fiz2,tz);
541
542 fjx2 = _mm_add_ps(fjx2,tx);
543 fjy2 = _mm_add_ps(fjy2,ty);
544 fjz2 = _mm_add_ps(fjz2,tz);
545
546 fjptrA = f+j_coord_offsetA;
547 fjptrB = f+j_coord_offsetB;
548 fjptrC = f+j_coord_offsetC;
549 fjptrD = f+j_coord_offsetD;
550
551 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
552 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
553
554 /* Inner loop uses 300 flops */
555 }
556
557 if(jidx<j_index_end)
558 {
559
560 /* Get j neighbor index, and coordinate index */
561 jnrlistA = jjnr[jidx];
562 jnrlistB = jjnr[jidx+1];
563 jnrlistC = jjnr[jidx+2];
564 jnrlistD = jjnr[jidx+3];
565 /* Sign of each element will be negative for non-real atoms.
566 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
567 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
568 */
569 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
570 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
571 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
572 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
573 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
574 j_coord_offsetA = DIM*jnrA;
575 j_coord_offsetB = DIM*jnrB;
576 j_coord_offsetC = DIM*jnrC;
577 j_coord_offsetD = DIM*jnrD;
578
579 /* load j atom coordinates */
580 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
581 x+j_coord_offsetC,x+j_coord_offsetD,
582 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
583
584 /* Calculate displacement vector */
585 dx00 = _mm_sub_ps(ix0,jx0);
586 dy00 = _mm_sub_ps(iy0,jy0);
587 dz00 = _mm_sub_ps(iz0,jz0);
588 dx01 = _mm_sub_ps(ix0,jx1);
589 dy01 = _mm_sub_ps(iy0,jy1);
590 dz01 = _mm_sub_ps(iz0,jz1);
591 dx02 = _mm_sub_ps(ix0,jx2);
592 dy02 = _mm_sub_ps(iy0,jy2);
593 dz02 = _mm_sub_ps(iz0,jz2);
594 dx10 = _mm_sub_ps(ix1,jx0);
595 dy10 = _mm_sub_ps(iy1,jy0);
596 dz10 = _mm_sub_ps(iz1,jz0);
597 dx11 = _mm_sub_ps(ix1,jx1);
598 dy11 = _mm_sub_ps(iy1,jy1);
599 dz11 = _mm_sub_ps(iz1,jz1);
600 dx12 = _mm_sub_ps(ix1,jx2);
601 dy12 = _mm_sub_ps(iy1,jy2);
602 dz12 = _mm_sub_ps(iz1,jz2);
603 dx20 = _mm_sub_ps(ix2,jx0);
604 dy20 = _mm_sub_ps(iy2,jy0);
605 dz20 = _mm_sub_ps(iz2,jz0);
606 dx21 = _mm_sub_ps(ix2,jx1);
607 dy21 = _mm_sub_ps(iy2,jy1);
608 dz21 = _mm_sub_ps(iz2,jz1);
609 dx22 = _mm_sub_ps(ix2,jx2);
610 dy22 = _mm_sub_ps(iy2,jy2);
611 dz22 = _mm_sub_ps(iz2,jz2);
612
613 /* Calculate squared distance and things based on it */
614 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
615 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
616 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
617 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
618 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
619 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
620 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
621 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
622 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
623
624 rinv00 = sse41_invsqrt_f(rsq00);
625 rinv01 = sse41_invsqrt_f(rsq01);
626 rinv02 = sse41_invsqrt_f(rsq02);
627 rinv10 = sse41_invsqrt_f(rsq10);
628 rinv11 = sse41_invsqrt_f(rsq11);
629 rinv12 = sse41_invsqrt_f(rsq12);
630 rinv20 = sse41_invsqrt_f(rsq20);
631 rinv21 = sse41_invsqrt_f(rsq21);
632 rinv22 = sse41_invsqrt_f(rsq22);
633
634 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
635 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
636 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
637 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
638 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
639 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
640 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
641 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
642 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
643
644 fjx0 = _mm_setzero_ps();
645 fjy0 = _mm_setzero_ps();
646 fjz0 = _mm_setzero_ps();
647 fjx1 = _mm_setzero_ps();
648 fjy1 = _mm_setzero_ps();
649 fjz1 = _mm_setzero_ps();
650 fjx2 = _mm_setzero_ps();
651 fjy2 = _mm_setzero_ps();
652 fjz2 = _mm_setzero_ps();
653
654 /**************************
655 * CALCULATE INTERACTIONS *
656 **************************/
657
658 /* REACTION-FIELD ELECTROSTATICS */
659 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
660 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
661
662 /* LENNARD-JONES DISPERSION/REPULSION */
663
664 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
665 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
666 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
667 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
668 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
669
670 /* Update potential sum for this i atom from the interaction with this j atom. */
671 velec = _mm_andnot_ps(dummy_mask,velec);
672 velecsum = _mm_add_ps(velecsum,velec);
673 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
674 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
675
676 fscal = _mm_add_ps(felec,fvdw);
677
678 fscal = _mm_andnot_ps(dummy_mask,fscal);
679
680 /* Calculate temporary vectorial force */
681 tx = _mm_mul_ps(fscal,dx00);
682 ty = _mm_mul_ps(fscal,dy00);
683 tz = _mm_mul_ps(fscal,dz00);
684
685 /* Update vectorial force */
686 fix0 = _mm_add_ps(fix0,tx);
687 fiy0 = _mm_add_ps(fiy0,ty);
688 fiz0 = _mm_add_ps(fiz0,tz);
689
690 fjx0 = _mm_add_ps(fjx0,tx);
691 fjy0 = _mm_add_ps(fjy0,ty);
692 fjz0 = _mm_add_ps(fjz0,tz);
693
694 /**************************
695 * CALCULATE INTERACTIONS *
696 **************************/
697
698 /* REACTION-FIELD ELECTROSTATICS */
699 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
700 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
701
702 /* Update potential sum for this i atom from the interaction with this j atom. */
703 velec = _mm_andnot_ps(dummy_mask,velec);
704 velecsum = _mm_add_ps(velecsum,velec);
705
706 fscal = felec;
707
708 fscal = _mm_andnot_ps(dummy_mask,fscal);
709
710 /* Calculate temporary vectorial force */
711 tx = _mm_mul_ps(fscal,dx01);
712 ty = _mm_mul_ps(fscal,dy01);
713 tz = _mm_mul_ps(fscal,dz01);
714
715 /* Update vectorial force */
716 fix0 = _mm_add_ps(fix0,tx);
717 fiy0 = _mm_add_ps(fiy0,ty);
718 fiz0 = _mm_add_ps(fiz0,tz);
719
720 fjx1 = _mm_add_ps(fjx1,tx);
721 fjy1 = _mm_add_ps(fjy1,ty);
722 fjz1 = _mm_add_ps(fjz1,tz);
723
724 /**************************
725 * CALCULATE INTERACTIONS *
726 **************************/
727
728 /* REACTION-FIELD ELECTROSTATICS */
729 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
730 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
731
732 /* Update potential sum for this i atom from the interaction with this j atom. */
733 velec = _mm_andnot_ps(dummy_mask,velec);
734 velecsum = _mm_add_ps(velecsum,velec);
735
736 fscal = felec;
737
738 fscal = _mm_andnot_ps(dummy_mask,fscal);
739
740 /* Calculate temporary vectorial force */
741 tx = _mm_mul_ps(fscal,dx02);
742 ty = _mm_mul_ps(fscal,dy02);
743 tz = _mm_mul_ps(fscal,dz02);
744
745 /* Update vectorial force */
746 fix0 = _mm_add_ps(fix0,tx);
747 fiy0 = _mm_add_ps(fiy0,ty);
748 fiz0 = _mm_add_ps(fiz0,tz);
749
750 fjx2 = _mm_add_ps(fjx2,tx);
751 fjy2 = _mm_add_ps(fjy2,ty);
752 fjz2 = _mm_add_ps(fjz2,tz);
753
754 /**************************
755 * CALCULATE INTERACTIONS *
756 **************************/
757
758 /* REACTION-FIELD ELECTROSTATICS */
759 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
760 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
761
762 /* Update potential sum for this i atom from the interaction with this j atom. */
763 velec = _mm_andnot_ps(dummy_mask,velec);
764 velecsum = _mm_add_ps(velecsum,velec);
765
766 fscal = felec;
767
768 fscal = _mm_andnot_ps(dummy_mask,fscal);
769
770 /* Calculate temporary vectorial force */
771 tx = _mm_mul_ps(fscal,dx10);
772 ty = _mm_mul_ps(fscal,dy10);
773 tz = _mm_mul_ps(fscal,dz10);
774
775 /* Update vectorial force */
776 fix1 = _mm_add_ps(fix1,tx);
777 fiy1 = _mm_add_ps(fiy1,ty);
778 fiz1 = _mm_add_ps(fiz1,tz);
779
780 fjx0 = _mm_add_ps(fjx0,tx);
781 fjy0 = _mm_add_ps(fjy0,ty);
782 fjz0 = _mm_add_ps(fjz0,tz);
783
784 /**************************
785 * CALCULATE INTERACTIONS *
786 **************************/
787
788 /* REACTION-FIELD ELECTROSTATICS */
789 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
790 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
791
792 /* Update potential sum for this i atom from the interaction with this j atom. */
793 velec = _mm_andnot_ps(dummy_mask,velec);
794 velecsum = _mm_add_ps(velecsum,velec);
795
796 fscal = felec;
797
798 fscal = _mm_andnot_ps(dummy_mask,fscal);
799
800 /* Calculate temporary vectorial force */
801 tx = _mm_mul_ps(fscal,dx11);
802 ty = _mm_mul_ps(fscal,dy11);
803 tz = _mm_mul_ps(fscal,dz11);
804
805 /* Update vectorial force */
806 fix1 = _mm_add_ps(fix1,tx);
807 fiy1 = _mm_add_ps(fiy1,ty);
808 fiz1 = _mm_add_ps(fiz1,tz);
809
810 fjx1 = _mm_add_ps(fjx1,tx);
811 fjy1 = _mm_add_ps(fjy1,ty);
812 fjz1 = _mm_add_ps(fjz1,tz);
813
814 /**************************
815 * CALCULATE INTERACTIONS *
816 **************************/
817
818 /* REACTION-FIELD ELECTROSTATICS */
819 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
820 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
821
822 /* Update potential sum for this i atom from the interaction with this j atom. */
823 velec = _mm_andnot_ps(dummy_mask,velec);
824 velecsum = _mm_add_ps(velecsum,velec);
825
826 fscal = felec;
827
828 fscal = _mm_andnot_ps(dummy_mask,fscal);
829
830 /* Calculate temporary vectorial force */
831 tx = _mm_mul_ps(fscal,dx12);
832 ty = _mm_mul_ps(fscal,dy12);
833 tz = _mm_mul_ps(fscal,dz12);
834
835 /* Update vectorial force */
836 fix1 = _mm_add_ps(fix1,tx);
837 fiy1 = _mm_add_ps(fiy1,ty);
838 fiz1 = _mm_add_ps(fiz1,tz);
839
840 fjx2 = _mm_add_ps(fjx2,tx);
841 fjy2 = _mm_add_ps(fjy2,ty);
842 fjz2 = _mm_add_ps(fjz2,tz);
843
844 /**************************
845 * CALCULATE INTERACTIONS *
846 **************************/
847
848 /* REACTION-FIELD ELECTROSTATICS */
849 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
850 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
851
852 /* Update potential sum for this i atom from the interaction with this j atom. */
853 velec = _mm_andnot_ps(dummy_mask,velec);
854 velecsum = _mm_add_ps(velecsum,velec);
855
856 fscal = felec;
857
858 fscal = _mm_andnot_ps(dummy_mask,fscal);
859
860 /* Calculate temporary vectorial force */
861 tx = _mm_mul_ps(fscal,dx20);
862 ty = _mm_mul_ps(fscal,dy20);
863 tz = _mm_mul_ps(fscal,dz20);
864
865 /* Update vectorial force */
866 fix2 = _mm_add_ps(fix2,tx);
867 fiy2 = _mm_add_ps(fiy2,ty);
868 fiz2 = _mm_add_ps(fiz2,tz);
869
870 fjx0 = _mm_add_ps(fjx0,tx);
871 fjy0 = _mm_add_ps(fjy0,ty);
872 fjz0 = _mm_add_ps(fjz0,tz);
873
874 /**************************
875 * CALCULATE INTERACTIONS *
876 **************************/
877
878 /* REACTION-FIELD ELECTROSTATICS */
879 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
880 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
881
882 /* Update potential sum for this i atom from the interaction with this j atom. */
883 velec = _mm_andnot_ps(dummy_mask,velec);
884 velecsum = _mm_add_ps(velecsum,velec);
885
886 fscal = felec;
887
888 fscal = _mm_andnot_ps(dummy_mask,fscal);
889
890 /* Calculate temporary vectorial force */
891 tx = _mm_mul_ps(fscal,dx21);
892 ty = _mm_mul_ps(fscal,dy21);
893 tz = _mm_mul_ps(fscal,dz21);
894
895 /* Update vectorial force */
896 fix2 = _mm_add_ps(fix2,tx);
897 fiy2 = _mm_add_ps(fiy2,ty);
898 fiz2 = _mm_add_ps(fiz2,tz);
899
900 fjx1 = _mm_add_ps(fjx1,tx);
901 fjy1 = _mm_add_ps(fjy1,ty);
902 fjz1 = _mm_add_ps(fjz1,tz);
903
904 /**************************
905 * CALCULATE INTERACTIONS *
906 **************************/
907
908 /* REACTION-FIELD ELECTROSTATICS */
909 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
910 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
911
912 /* Update potential sum for this i atom from the interaction with this j atom. */
913 velec = _mm_andnot_ps(dummy_mask,velec);
914 velecsum = _mm_add_ps(velecsum,velec);
915
916 fscal = felec;
917
918 fscal = _mm_andnot_ps(dummy_mask,fscal);
919
920 /* Calculate temporary vectorial force */
921 tx = _mm_mul_ps(fscal,dx22);
922 ty = _mm_mul_ps(fscal,dy22);
923 tz = _mm_mul_ps(fscal,dz22);
924
925 /* Update vectorial force */
926 fix2 = _mm_add_ps(fix2,tx);
927 fiy2 = _mm_add_ps(fiy2,ty);
928 fiz2 = _mm_add_ps(fiz2,tz);
929
930 fjx2 = _mm_add_ps(fjx2,tx);
931 fjy2 = _mm_add_ps(fjy2,ty);
932 fjz2 = _mm_add_ps(fjz2,tz);
933
934 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
935 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
936 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
937 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
938
939 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
940 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
941
942 /* Inner loop uses 300 flops */
943 }
944
945 /* End of innermost loop */
946
947 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
948 f+i_coord_offset,fshift+i_shift_offset);
949
950 ggid = gid[iidx];
951 /* Update potential energies */
952 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
953 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
954
955 /* Increment number of inner iterations */
956 inneriter += j_index_end - j_index_start;
957
958 /* Outer loop uses 20 flops */
959 }
960
961 /* Increment number of outer iterations */
962 outeriter += nri;
963
964 /* Update outer/inner flops */
965
966 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*300);
967 }
968 /*
969 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_sse4_1_single
970 * Electrostatics interaction: ReactionField
971 * VdW interaction: LennardJones
972 * Geometry: Water3-Water3
973 * Calculate force/pot: Force
974 */
975 void
976 nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_sse4_1_single
977 (t_nblist * gmx_restrict nlist,
978 rvec * gmx_restrict xx,
979 rvec * gmx_restrict ff,
980 struct t_forcerec * gmx_restrict fr,
981 t_mdatoms * gmx_restrict mdatoms,
982 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
983 t_nrnb * gmx_restrict nrnb)
984 {
985 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
986 * just 0 for non-waters.
987 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
988 * jnr indices corresponding to data put in the four positions in the SIMD register.
989 */
990 int i_shift_offset,i_coord_offset,outeriter,inneriter;
991 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
992 int jnrA,jnrB,jnrC,jnrD;
993 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
994 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
995 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
996 real rcutoff_scalar;
997 real *shiftvec,*fshift,*x,*f;
998 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
999 real scratch[4*DIM];
1000 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1001 int vdwioffset0;
1002 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1003 int vdwioffset1;
1004 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1005 int vdwioffset2;
1006 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1007 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1008 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1009 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1010 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1011 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1012 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1013 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1014 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1015 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1016 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1017 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1018 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1019 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1020 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1021 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1022 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1023 real *charge;
1024 int nvdwtype;
1025 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1026 int *vdwtype;
1027 real *vdwparam;
1028 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1029 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1030 __m128 dummy_mask,cutoff_mask;
1031 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1032 __m128 one = _mm_set1_ps(1.0);
1033 __m128 two = _mm_set1_ps(2.0);
1034 x = xx[0];
1035 f = ff[0];
1036
1037 nri = nlist->nri;
1038 iinr = nlist->iinr;
1039 jindex = nlist->jindex;
1040 jjnr = nlist->jjnr;
1041 shiftidx = nlist->shift;
1042 gid = nlist->gid;
1043 shiftvec = fr->shift_vec[0];
1044 fshift = fr->fshift[0];
1045 facel = _mm_set1_ps(fr->ic->epsfac);
1046 charge = mdatoms->chargeA;
1047 krf = _mm_set1_ps(fr->ic->k_rf);
1048 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1049 crf = _mm_set1_ps(fr->ic->c_rf);
1050 nvdwtype = fr->ntype;
1051 vdwparam = fr->nbfp;
1052 vdwtype = mdatoms->typeA;
1053
1054 /* Setup water-specific parameters */
1055 inr = nlist->iinr[0];
1056 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1057 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1058 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1059 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1060
1061 jq0 = _mm_set1_ps(charge[inr+0]);
1062 jq1 = _mm_set1_ps(charge[inr+1]);
1063 jq2 = _mm_set1_ps(charge[inr+2]);
1064 vdwjidx0A = 2*vdwtype[inr+0];
1065 qq00 = _mm_mul_ps(iq0,jq0);
1066 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1067 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1068 qq01 = _mm_mul_ps(iq0,jq1);
1069 qq02 = _mm_mul_ps(iq0,jq2);
1070 qq10 = _mm_mul_ps(iq1,jq0);
1071 qq11 = _mm_mul_ps(iq1,jq1);
1072 qq12 = _mm_mul_ps(iq1,jq2);
1073 qq20 = _mm_mul_ps(iq2,jq0);
1074 qq21 = _mm_mul_ps(iq2,jq1);
1075 qq22 = _mm_mul_ps(iq2,jq2);
1076
1077 /* Avoid stupid compiler warnings */
1078 jnrA = jnrB = jnrC = jnrD = 0;
1079 j_coord_offsetA = 0;
1080 j_coord_offsetB = 0;
1081 j_coord_offsetC = 0;
1082 j_coord_offsetD = 0;
1083
1084 outeriter = 0;
1085 inneriter = 0;
1086
1087 for(iidx=0;iidx<4*DIM;iidx++)
1088 {
1089 scratch[iidx] = 0.0;
1090 }
1091
1092 /* Start outer loop over neighborlists */
1093 for(iidx=0; iidx<nri; iidx++)
1094 {
1095 /* Load shift vector for this list */
1096 i_shift_offset = DIM*shiftidx[iidx];
1097
1098 /* Load limits for loop over neighbors */
1099 j_index_start = jindex[iidx];
1100 j_index_end = jindex[iidx+1];
1101
1102 /* Get outer coordinate index */
1103 inr = iinr[iidx];
1104 i_coord_offset = DIM*inr;
1105
1106 /* Load i particle coords and add shift vector */
1107 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1108 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1109
1110 fix0 = _mm_setzero_ps();
1111 fiy0 = _mm_setzero_ps();
1112 fiz0 = _mm_setzero_ps();
1113 fix1 = _mm_setzero_ps();
1114 fiy1 = _mm_setzero_ps();
1115 fiz1 = _mm_setzero_ps();
1116 fix2 = _mm_setzero_ps();
1117 fiy2 = _mm_setzero_ps();
1118 fiz2 = _mm_setzero_ps();
1119
1120 /* Start inner kernel loop */
1121 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1122 {
1123
1124 /* Get j neighbor index, and coordinate index */
1125 jnrA = jjnr[jidx];
1126 jnrB = jjnr[jidx+1];
1127 jnrC = jjnr[jidx+2];
1128 jnrD = jjnr[jidx+3];
1129 j_coord_offsetA = DIM*jnrA;
1130 j_coord_offsetB = DIM*jnrB;
1131 j_coord_offsetC = DIM*jnrC;
1132 j_coord_offsetD = DIM*jnrD;
1133
1134 /* load j atom coordinates */
1135 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1136 x+j_coord_offsetC,x+j_coord_offsetD,
1137 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1138
1139 /* Calculate displacement vector */
1140 dx00 = _mm_sub_ps(ix0,jx0);
1141 dy00 = _mm_sub_ps(iy0,jy0);
1142 dz00 = _mm_sub_ps(iz0,jz0);
1143 dx01 = _mm_sub_ps(ix0,jx1);
1144 dy01 = _mm_sub_ps(iy0,jy1);
1145 dz01 = _mm_sub_ps(iz0,jz1);
1146 dx02 = _mm_sub_ps(ix0,jx2);
1147 dy02 = _mm_sub_ps(iy0,jy2);
1148 dz02 = _mm_sub_ps(iz0,jz2);
1149 dx10 = _mm_sub_ps(ix1,jx0);
1150 dy10 = _mm_sub_ps(iy1,jy0);
1151 dz10 = _mm_sub_ps(iz1,jz0);
1152 dx11 = _mm_sub_ps(ix1,jx1);
1153 dy11 = _mm_sub_ps(iy1,jy1);
1154 dz11 = _mm_sub_ps(iz1,jz1);
1155 dx12 = _mm_sub_ps(ix1,jx2);
1156 dy12 = _mm_sub_ps(iy1,jy2);
1157 dz12 = _mm_sub_ps(iz1,jz2);
1158 dx20 = _mm_sub_ps(ix2,jx0);
1159 dy20 = _mm_sub_ps(iy2,jy0);
1160 dz20 = _mm_sub_ps(iz2,jz0);
1161 dx21 = _mm_sub_ps(ix2,jx1);
1162 dy21 = _mm_sub_ps(iy2,jy1);
1163 dz21 = _mm_sub_ps(iz2,jz1);
1164 dx22 = _mm_sub_ps(ix2,jx2);
1165 dy22 = _mm_sub_ps(iy2,jy2);
1166 dz22 = _mm_sub_ps(iz2,jz2);
1167
1168 /* Calculate squared distance and things based on it */
1169 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1170 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1171 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1172 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1173 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1174 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1175 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1176 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1177 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1178
1179 rinv00 = sse41_invsqrt_f(rsq00);
1180 rinv01 = sse41_invsqrt_f(rsq01);
1181 rinv02 = sse41_invsqrt_f(rsq02);
1182 rinv10 = sse41_invsqrt_f(rsq10);
1183 rinv11 = sse41_invsqrt_f(rsq11);
1184 rinv12 = sse41_invsqrt_f(rsq12);
1185 rinv20 = sse41_invsqrt_f(rsq20);
1186 rinv21 = sse41_invsqrt_f(rsq21);
1187 rinv22 = sse41_invsqrt_f(rsq22);
1188
1189 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1190 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1191 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1192 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1193 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1194 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1195 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1196 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1197 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1198
1199 fjx0 = _mm_setzero_ps();
1200 fjy0 = _mm_setzero_ps();
1201 fjz0 = _mm_setzero_ps();
1202 fjx1 = _mm_setzero_ps();
1203 fjy1 = _mm_setzero_ps();
1204 fjz1 = _mm_setzero_ps();
1205 fjx2 = _mm_setzero_ps();
1206 fjy2 = _mm_setzero_ps();
1207 fjz2 = _mm_setzero_ps();
1208
1209 /**************************
1210 * CALCULATE INTERACTIONS *
1211 **************************/
1212
1213 /* REACTION-FIELD ELECTROSTATICS */
1214 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1215
1216 /* LENNARD-JONES DISPERSION/REPULSION */
1217
1218 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1219 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1220
1221 fscal = _mm_add_ps(felec,fvdw);
1222
1223 /* Calculate temporary vectorial force */
1224 tx = _mm_mul_ps(fscal,dx00);
1225 ty = _mm_mul_ps(fscal,dy00);
1226 tz = _mm_mul_ps(fscal,dz00);
1227
1228 /* Update vectorial force */
1229 fix0 = _mm_add_ps(fix0,tx);
1230 fiy0 = _mm_add_ps(fiy0,ty);
1231 fiz0 = _mm_add_ps(fiz0,tz);
1232
1233 fjx0 = _mm_add_ps(fjx0,tx);
1234 fjy0 = _mm_add_ps(fjy0,ty);
1235 fjz0 = _mm_add_ps(fjz0,tz);
1236
1237 /**************************
1238 * CALCULATE INTERACTIONS *
1239 **************************/
1240
1241 /* REACTION-FIELD ELECTROSTATICS */
1242 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1243
1244 fscal = felec;
1245
1246 /* Calculate temporary vectorial force */
1247 tx = _mm_mul_ps(fscal,dx01);
1248 ty = _mm_mul_ps(fscal,dy01);
1249 tz = _mm_mul_ps(fscal,dz01);
1250
1251 /* Update vectorial force */
1252 fix0 = _mm_add_ps(fix0,tx);
1253 fiy0 = _mm_add_ps(fiy0,ty);
1254 fiz0 = _mm_add_ps(fiz0,tz);
1255
1256 fjx1 = _mm_add_ps(fjx1,tx);
1257 fjy1 = _mm_add_ps(fjy1,ty);
1258 fjz1 = _mm_add_ps(fjz1,tz);
1259
1260 /**************************
1261 * CALCULATE INTERACTIONS *
1262 **************************/
1263
1264 /* REACTION-FIELD ELECTROSTATICS */
1265 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1266
1267 fscal = felec;
1268
1269 /* Calculate temporary vectorial force */
1270 tx = _mm_mul_ps(fscal,dx02);
1271 ty = _mm_mul_ps(fscal,dy02);
1272 tz = _mm_mul_ps(fscal,dz02);
1273
1274 /* Update vectorial force */
1275 fix0 = _mm_add_ps(fix0,tx);
1276 fiy0 = _mm_add_ps(fiy0,ty);
1277 fiz0 = _mm_add_ps(fiz0,tz);
1278
1279 fjx2 = _mm_add_ps(fjx2,tx);
1280 fjy2 = _mm_add_ps(fjy2,ty);
1281 fjz2 = _mm_add_ps(fjz2,tz);
1282
1283 /**************************
1284 * CALCULATE INTERACTIONS *
1285 **************************/
1286
1287 /* REACTION-FIELD ELECTROSTATICS */
1288 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1289
1290 fscal = felec;
1291
1292 /* Calculate temporary vectorial force */
1293 tx = _mm_mul_ps(fscal,dx10);
1294 ty = _mm_mul_ps(fscal,dy10);
1295 tz = _mm_mul_ps(fscal,dz10);
1296
1297 /* Update vectorial force */
1298 fix1 = _mm_add_ps(fix1,tx);
1299 fiy1 = _mm_add_ps(fiy1,ty);
1300 fiz1 = _mm_add_ps(fiz1,tz);
1301
1302 fjx0 = _mm_add_ps(fjx0,tx);
1303 fjy0 = _mm_add_ps(fjy0,ty);
1304 fjz0 = _mm_add_ps(fjz0,tz);
1305
1306 /**************************
1307 * CALCULATE INTERACTIONS *
1308 **************************/
1309
1310 /* REACTION-FIELD ELECTROSTATICS */
1311 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1312
1313 fscal = felec;
1314
1315 /* Calculate temporary vectorial force */
1316 tx = _mm_mul_ps(fscal,dx11);
1317 ty = _mm_mul_ps(fscal,dy11);
1318 tz = _mm_mul_ps(fscal,dz11);
1319
1320 /* Update vectorial force */
1321 fix1 = _mm_add_ps(fix1,tx);
1322 fiy1 = _mm_add_ps(fiy1,ty);
1323 fiz1 = _mm_add_ps(fiz1,tz);
1324
1325 fjx1 = _mm_add_ps(fjx1,tx);
1326 fjy1 = _mm_add_ps(fjy1,ty);
1327 fjz1 = _mm_add_ps(fjz1,tz);
1328
1329 /**************************
1330 * CALCULATE INTERACTIONS *
1331 **************************/
1332
1333 /* REACTION-FIELD ELECTROSTATICS */
1334 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1335
1336 fscal = felec;
1337
1338 /* Calculate temporary vectorial force */
1339 tx = _mm_mul_ps(fscal,dx12);
1340 ty = _mm_mul_ps(fscal,dy12);
1341 tz = _mm_mul_ps(fscal,dz12);
1342
1343 /* Update vectorial force */
1344 fix1 = _mm_add_ps(fix1,tx);
1345 fiy1 = _mm_add_ps(fiy1,ty);
1346 fiz1 = _mm_add_ps(fiz1,tz);
1347
1348 fjx2 = _mm_add_ps(fjx2,tx);
1349 fjy2 = _mm_add_ps(fjy2,ty);
1350 fjz2 = _mm_add_ps(fjz2,tz);
1351
1352 /**************************
1353 * CALCULATE INTERACTIONS *
1354 **************************/
1355
1356 /* REACTION-FIELD ELECTROSTATICS */
1357 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1358
1359 fscal = felec;
1360
1361 /* Calculate temporary vectorial force */
1362 tx = _mm_mul_ps(fscal,dx20);
1363 ty = _mm_mul_ps(fscal,dy20);
1364 tz = _mm_mul_ps(fscal,dz20);
1365
1366 /* Update vectorial force */
1367 fix2 = _mm_add_ps(fix2,tx);
1368 fiy2 = _mm_add_ps(fiy2,ty);
1369 fiz2 = _mm_add_ps(fiz2,tz);
1370
1371 fjx0 = _mm_add_ps(fjx0,tx);
1372 fjy0 = _mm_add_ps(fjy0,ty);
1373 fjz0 = _mm_add_ps(fjz0,tz);
1374
1375 /**************************
1376 * CALCULATE INTERACTIONS *
1377 **************************/
1378
1379 /* REACTION-FIELD ELECTROSTATICS */
1380 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1381
1382 fscal = felec;
1383
1384 /* Calculate temporary vectorial force */
1385 tx = _mm_mul_ps(fscal,dx21);
1386 ty = _mm_mul_ps(fscal,dy21);
1387 tz = _mm_mul_ps(fscal,dz21);
1388
1389 /* Update vectorial force */
1390 fix2 = _mm_add_ps(fix2,tx);
1391 fiy2 = _mm_add_ps(fiy2,ty);
1392 fiz2 = _mm_add_ps(fiz2,tz);
1393
1394 fjx1 = _mm_add_ps(fjx1,tx);
1395 fjy1 = _mm_add_ps(fjy1,ty);
1396 fjz1 = _mm_add_ps(fjz1,tz);
1397
1398 /**************************
1399 * CALCULATE INTERACTIONS *
1400 **************************/
1401
1402 /* REACTION-FIELD ELECTROSTATICS */
1403 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1404
1405 fscal = felec;
1406
1407 /* Calculate temporary vectorial force */
1408 tx = _mm_mul_ps(fscal,dx22);
1409 ty = _mm_mul_ps(fscal,dy22);
1410 tz = _mm_mul_ps(fscal,dz22);
1411
1412 /* Update vectorial force */
1413 fix2 = _mm_add_ps(fix2,tx);
1414 fiy2 = _mm_add_ps(fiy2,ty);
1415 fiz2 = _mm_add_ps(fiz2,tz);
1416
1417 fjx2 = _mm_add_ps(fjx2,tx);
1418 fjy2 = _mm_add_ps(fjy2,ty);
1419 fjz2 = _mm_add_ps(fjz2,tz);
1420
1421 fjptrA = f+j_coord_offsetA;
1422 fjptrB = f+j_coord_offsetB;
1423 fjptrC = f+j_coord_offsetC;
1424 fjptrD = f+j_coord_offsetD;
1425
1426 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1427 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1428
1429 /* Inner loop uses 250 flops */
1430 }
1431
1432 if(jidx<j_index_end)
1433 {
1434
1435 /* Get j neighbor index, and coordinate index */
1436 jnrlistA = jjnr[jidx];
1437 jnrlistB = jjnr[jidx+1];
1438 jnrlistC = jjnr[jidx+2];
1439 jnrlistD = jjnr[jidx+3];
1440 /* Sign of each element will be negative for non-real atoms.
1441 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1442 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1443 */
1444 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1445 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1446 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1447 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1448 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1449 j_coord_offsetA = DIM*jnrA;
1450 j_coord_offsetB = DIM*jnrB;
1451 j_coord_offsetC = DIM*jnrC;
1452 j_coord_offsetD = DIM*jnrD;
1453
1454 /* load j atom coordinates */
1455 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1456 x+j_coord_offsetC,x+j_coord_offsetD,
1457 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1458
1459 /* Calculate displacement vector */
1460 dx00 = _mm_sub_ps(ix0,jx0);
1461 dy00 = _mm_sub_ps(iy0,jy0);
1462 dz00 = _mm_sub_ps(iz0,jz0);
1463 dx01 = _mm_sub_ps(ix0,jx1);
1464 dy01 = _mm_sub_ps(iy0,jy1);
1465 dz01 = _mm_sub_ps(iz0,jz1);
1466 dx02 = _mm_sub_ps(ix0,jx2);
1467 dy02 = _mm_sub_ps(iy0,jy2);
1468 dz02 = _mm_sub_ps(iz0,jz2);
1469 dx10 = _mm_sub_ps(ix1,jx0);
1470 dy10 = _mm_sub_ps(iy1,jy0);
1471 dz10 = _mm_sub_ps(iz1,jz0);
1472 dx11 = _mm_sub_ps(ix1,jx1);
1473 dy11 = _mm_sub_ps(iy1,jy1);
1474 dz11 = _mm_sub_ps(iz1,jz1);
1475 dx12 = _mm_sub_ps(ix1,jx2);
1476 dy12 = _mm_sub_ps(iy1,jy2);
1477 dz12 = _mm_sub_ps(iz1,jz2);
1478 dx20 = _mm_sub_ps(ix2,jx0);
1479 dy20 = _mm_sub_ps(iy2,jy0);
1480 dz20 = _mm_sub_ps(iz2,jz0);
1481 dx21 = _mm_sub_ps(ix2,jx1);
1482 dy21 = _mm_sub_ps(iy2,jy1);
1483 dz21 = _mm_sub_ps(iz2,jz1);
1484 dx22 = _mm_sub_ps(ix2,jx2);
1485 dy22 = _mm_sub_ps(iy2,jy2);
1486 dz22 = _mm_sub_ps(iz2,jz2);
1487
1488 /* Calculate squared distance and things based on it */
1489 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1490 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1491 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1492 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1493 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1494 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1495 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1496 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1497 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1498
1499 rinv00 = sse41_invsqrt_f(rsq00);
1500 rinv01 = sse41_invsqrt_f(rsq01);
1501 rinv02 = sse41_invsqrt_f(rsq02);
1502 rinv10 = sse41_invsqrt_f(rsq10);
1503 rinv11 = sse41_invsqrt_f(rsq11);
1504 rinv12 = sse41_invsqrt_f(rsq12);
1505 rinv20 = sse41_invsqrt_f(rsq20);
1506 rinv21 = sse41_invsqrt_f(rsq21);
1507 rinv22 = sse41_invsqrt_f(rsq22);
1508
1509 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1510 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1511 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1512 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1513 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1514 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1515 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1516 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1517 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1518
1519 fjx0 = _mm_setzero_ps();
1520 fjy0 = _mm_setzero_ps();
1521 fjz0 = _mm_setzero_ps();
1522 fjx1 = _mm_setzero_ps();
1523 fjy1 = _mm_setzero_ps();
1524 fjz1 = _mm_setzero_ps();
1525 fjx2 = _mm_setzero_ps();
1526 fjy2 = _mm_setzero_ps();
1527 fjz2 = _mm_setzero_ps();
1528
1529 /**************************
1530 * CALCULATE INTERACTIONS *
1531 **************************/
1532
1533 /* REACTION-FIELD ELECTROSTATICS */
1534 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1535
1536 /* LENNARD-JONES DISPERSION/REPULSION */
1537
1538 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1539 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1540
1541 fscal = _mm_add_ps(felec,fvdw);
1542
1543 fscal = _mm_andnot_ps(dummy_mask,fscal);
1544
1545 /* Calculate temporary vectorial force */
1546 tx = _mm_mul_ps(fscal,dx00);
1547 ty = _mm_mul_ps(fscal,dy00);
1548 tz = _mm_mul_ps(fscal,dz00);
1549
1550 /* Update vectorial force */
1551 fix0 = _mm_add_ps(fix0,tx);
1552 fiy0 = _mm_add_ps(fiy0,ty);
1553 fiz0 = _mm_add_ps(fiz0,tz);
1554
1555 fjx0 = _mm_add_ps(fjx0,tx);
1556 fjy0 = _mm_add_ps(fjy0,ty);
1557 fjz0 = _mm_add_ps(fjz0,tz);
1558
1559 /**************************
1560 * CALCULATE INTERACTIONS *
1561 **************************/
1562
1563 /* REACTION-FIELD ELECTROSTATICS */
1564 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1565
1566 fscal = felec;
1567
1568 fscal = _mm_andnot_ps(dummy_mask,fscal);
1569
1570 /* Calculate temporary vectorial force */
1571 tx = _mm_mul_ps(fscal,dx01);
1572 ty = _mm_mul_ps(fscal,dy01);
1573 tz = _mm_mul_ps(fscal,dz01);
1574
1575 /* Update vectorial force */
1576 fix0 = _mm_add_ps(fix0,tx);
1577 fiy0 = _mm_add_ps(fiy0,ty);
1578 fiz0 = _mm_add_ps(fiz0,tz);
1579
1580 fjx1 = _mm_add_ps(fjx1,tx);
1581 fjy1 = _mm_add_ps(fjy1,ty);
1582 fjz1 = _mm_add_ps(fjz1,tz);
1583
1584 /**************************
1585 * CALCULATE INTERACTIONS *
1586 **************************/
1587
1588 /* REACTION-FIELD ELECTROSTATICS */
1589 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1590
1591 fscal = felec;
1592
1593 fscal = _mm_andnot_ps(dummy_mask,fscal);
1594
1595 /* Calculate temporary vectorial force */
1596 tx = _mm_mul_ps(fscal,dx02);
1597 ty = _mm_mul_ps(fscal,dy02);
1598 tz = _mm_mul_ps(fscal,dz02);
1599
1600 /* Update vectorial force */
1601 fix0 = _mm_add_ps(fix0,tx);
1602 fiy0 = _mm_add_ps(fiy0,ty);
1603 fiz0 = _mm_add_ps(fiz0,tz);
1604
1605 fjx2 = _mm_add_ps(fjx2,tx);
1606 fjy2 = _mm_add_ps(fjy2,ty);
1607 fjz2 = _mm_add_ps(fjz2,tz);
1608
1609 /**************************
1610 * CALCULATE INTERACTIONS *
1611 **************************/
1612
1613 /* REACTION-FIELD ELECTROSTATICS */
1614 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1615
1616 fscal = felec;
1617
1618 fscal = _mm_andnot_ps(dummy_mask,fscal);
1619
1620 /* Calculate temporary vectorial force */
1621 tx = _mm_mul_ps(fscal,dx10);
1622 ty = _mm_mul_ps(fscal,dy10);
1623 tz = _mm_mul_ps(fscal,dz10);
1624
1625 /* Update vectorial force */
1626 fix1 = _mm_add_ps(fix1,tx);
1627 fiy1 = _mm_add_ps(fiy1,ty);
1628 fiz1 = _mm_add_ps(fiz1,tz);
1629
1630 fjx0 = _mm_add_ps(fjx0,tx);
1631 fjy0 = _mm_add_ps(fjy0,ty);
1632 fjz0 = _mm_add_ps(fjz0,tz);
1633
1634 /**************************
1635 * CALCULATE INTERACTIONS *
1636 **************************/
1637
1638 /* REACTION-FIELD ELECTROSTATICS */
1639 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1640
1641 fscal = felec;
1642
1643 fscal = _mm_andnot_ps(dummy_mask,fscal);
1644
1645 /* Calculate temporary vectorial force */
1646 tx = _mm_mul_ps(fscal,dx11);
1647 ty = _mm_mul_ps(fscal,dy11);
1648 tz = _mm_mul_ps(fscal,dz11);
1649
1650 /* Update vectorial force */
1651 fix1 = _mm_add_ps(fix1,tx);
1652 fiy1 = _mm_add_ps(fiy1,ty);
1653 fiz1 = _mm_add_ps(fiz1,tz);
1654
1655 fjx1 = _mm_add_ps(fjx1,tx);
1656 fjy1 = _mm_add_ps(fjy1,ty);
1657 fjz1 = _mm_add_ps(fjz1,tz);
1658
1659 /**************************
1660 * CALCULATE INTERACTIONS *
1661 **************************/
1662
1663 /* REACTION-FIELD ELECTROSTATICS */
1664 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1665
1666 fscal = felec;
1667
1668 fscal = _mm_andnot_ps(dummy_mask,fscal);
1669
1670 /* Calculate temporary vectorial force */
1671 tx = _mm_mul_ps(fscal,dx12);
1672 ty = _mm_mul_ps(fscal,dy12);
1673 tz = _mm_mul_ps(fscal,dz12);
1674
1675 /* Update vectorial force */
1676 fix1 = _mm_add_ps(fix1,tx);
1677 fiy1 = _mm_add_ps(fiy1,ty);
1678 fiz1 = _mm_add_ps(fiz1,tz);
1679
1680 fjx2 = _mm_add_ps(fjx2,tx);
1681 fjy2 = _mm_add_ps(fjy2,ty);
1682 fjz2 = _mm_add_ps(fjz2,tz);
1683
1684 /**************************
1685 * CALCULATE INTERACTIONS *
1686 **************************/
1687
1688 /* REACTION-FIELD ELECTROSTATICS */
1689 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1690
1691 fscal = felec;
1692
1693 fscal = _mm_andnot_ps(dummy_mask,fscal);
1694
1695 /* Calculate temporary vectorial force */
1696 tx = _mm_mul_ps(fscal,dx20);
1697 ty = _mm_mul_ps(fscal,dy20);
1698 tz = _mm_mul_ps(fscal,dz20);
1699
1700 /* Update vectorial force */
1701 fix2 = _mm_add_ps(fix2,tx);
1702 fiy2 = _mm_add_ps(fiy2,ty);
1703 fiz2 = _mm_add_ps(fiz2,tz);
1704
1705 fjx0 = _mm_add_ps(fjx0,tx);
1706 fjy0 = _mm_add_ps(fjy0,ty);
1707 fjz0 = _mm_add_ps(fjz0,tz);
1708
1709 /**************************
1710 * CALCULATE INTERACTIONS *
1711 **************************/
1712
1713 /* REACTION-FIELD ELECTROSTATICS */
1714 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1715
1716 fscal = felec;
1717
1718 fscal = _mm_andnot_ps(dummy_mask,fscal);
1719
1720 /* Calculate temporary vectorial force */
1721 tx = _mm_mul_ps(fscal,dx21);
1722 ty = _mm_mul_ps(fscal,dy21);
1723 tz = _mm_mul_ps(fscal,dz21);
1724
1725 /* Update vectorial force */
1726 fix2 = _mm_add_ps(fix2,tx);
1727 fiy2 = _mm_add_ps(fiy2,ty);
1728 fiz2 = _mm_add_ps(fiz2,tz);
1729
1730 fjx1 = _mm_add_ps(fjx1,tx);
1731 fjy1 = _mm_add_ps(fjy1,ty);
1732 fjz1 = _mm_add_ps(fjz1,tz);
1733
1734 /**************************
1735 * CALCULATE INTERACTIONS *
1736 **************************/
1737
1738 /* REACTION-FIELD ELECTROSTATICS */
1739 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1740
1741 fscal = felec;
1742
1743 fscal = _mm_andnot_ps(dummy_mask,fscal);
1744
1745 /* Calculate temporary vectorial force */
1746 tx = _mm_mul_ps(fscal,dx22);
1747 ty = _mm_mul_ps(fscal,dy22);
1748 tz = _mm_mul_ps(fscal,dz22);
1749
1750 /* Update vectorial force */
1751 fix2 = _mm_add_ps(fix2,tx);
1752 fiy2 = _mm_add_ps(fiy2,ty);
1753 fiz2 = _mm_add_ps(fiz2,tz);
1754
1755 fjx2 = _mm_add_ps(fjx2,tx);
1756 fjy2 = _mm_add_ps(fjy2,ty);
1757 fjz2 = _mm_add_ps(fjz2,tz);
1758
1759 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1760 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1761 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1762 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1763
1764 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1765 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1766
1767 /* Inner loop uses 250 flops */
1768 }
1769
1770 /* End of innermost loop */
1771
1772 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1773 f+i_coord_offset,fshift+i_shift_offset);
1774
1775 /* Increment number of inner iterations */
1776 inneriter += j_index_end - j_index_start;
1777
1778 /* Outer loop uses 18 flops */
1779 }
1780
1781 /* Increment number of outer iterations */
1782 outeriter += nri;
1783
1784 /* Update outer/inner flops */
1785
1786 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*250);
1787 }
The ultimate molecular dynamics simulation package