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Remove all unnecessary HAVE_CONFIG_H
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse2_single / nb_kernel_ElecRF_VdwNone_GeomW4W4_sse2_single.c
blob5c1eb97d0d17ef922c83d4091244b51777ae85a0
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
8 *
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
13 *
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
18 *
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
23 *
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
31 *
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
34 */
35 /*
36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
37 */
38 #include "config.h"
39
40 #include <math.h>
41
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "nrnb.h"
46
47 #include "gromacs/simd/math_x86_sse2_single.h"
48 #include "kernelutil_x86_sse2_single.h"
49
50 /*
51 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW4W4_VF_sse2_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: None
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
56 */
57 void
58 nb_kernel_ElecRF_VdwNone_GeomW4W4_VF_sse2_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
66 {
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 */
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real rcutoff_scalar;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
81 real scratch[4*DIM];
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 int vdwioffset1;
84 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 int vdwioffset2;
86 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 int vdwioffset3;
88 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
89 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
90 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
91 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
92 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
93 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
94 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
95 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
96 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
97 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
98 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
99 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
100 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
101 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
102 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
103 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
104 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
105 real *charge;
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
127 /* Setup water-specific parameters */
128 inr = nlist->iinr[0];
129 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
130 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
131 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
132
133 jq1 = _mm_set1_ps(charge[inr+1]);
134 jq2 = _mm_set1_ps(charge[inr+2]);
135 jq3 = _mm_set1_ps(charge[inr+3]);
136 qq11 = _mm_mul_ps(iq1,jq1);
137 qq12 = _mm_mul_ps(iq1,jq2);
138 qq13 = _mm_mul_ps(iq1,jq3);
139 qq21 = _mm_mul_ps(iq2,jq1);
140 qq22 = _mm_mul_ps(iq2,jq2);
141 qq23 = _mm_mul_ps(iq2,jq3);
142 qq31 = _mm_mul_ps(iq3,jq1);
143 qq32 = _mm_mul_ps(iq3,jq2);
144 qq33 = _mm_mul_ps(iq3,jq3);
145
146 /* Avoid stupid compiler warnings */
147 jnrA = jnrB = jnrC = jnrD = 0;
148 j_coord_offsetA = 0;
149 j_coord_offsetB = 0;
150 j_coord_offsetC = 0;
151 j_coord_offsetD = 0;
152
153 outeriter = 0;
154 inneriter = 0;
155
156 for(iidx=0;iidx<4*DIM;iidx++)
157 {
158 scratch[iidx] = 0.0;
159 }
160
161 /* Start outer loop over neighborlists */
162 for(iidx=0; iidx<nri; iidx++)
163 {
164 /* Load shift vector for this list */
165 i_shift_offset = DIM*shiftidx[iidx];
166
167 /* Load limits for loop over neighbors */
168 j_index_start = jindex[iidx];
169 j_index_end = jindex[iidx+1];
170
171 /* Get outer coordinate index */
172 inr = iinr[iidx];
173 i_coord_offset = DIM*inr;
174
175 /* Load i particle coords and add shift vector */
176 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
177 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
178
179 fix1 = _mm_setzero_ps();
180 fiy1 = _mm_setzero_ps();
181 fiz1 = _mm_setzero_ps();
182 fix2 = _mm_setzero_ps();
183 fiy2 = _mm_setzero_ps();
184 fiz2 = _mm_setzero_ps();
185 fix3 = _mm_setzero_ps();
186 fiy3 = _mm_setzero_ps();
187 fiz3 = _mm_setzero_ps();
188
189 /* Reset potential sums */
190 velecsum = _mm_setzero_ps();
191
192 /* Start inner kernel loop */
193 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
194 {
195
196 /* Get j neighbor index, and coordinate index */
197 jnrA = jjnr[jidx];
198 jnrB = jjnr[jidx+1];
199 jnrC = jjnr[jidx+2];
200 jnrD = jjnr[jidx+3];
201 j_coord_offsetA = DIM*jnrA;
202 j_coord_offsetB = DIM*jnrB;
203 j_coord_offsetC = DIM*jnrC;
204 j_coord_offsetD = DIM*jnrD;
205
206 /* load j atom coordinates */
207 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
208 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
209 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
210
211 /* Calculate displacement vector */
212 dx11 = _mm_sub_ps(ix1,jx1);
213 dy11 = _mm_sub_ps(iy1,jy1);
214 dz11 = _mm_sub_ps(iz1,jz1);
215 dx12 = _mm_sub_ps(ix1,jx2);
216 dy12 = _mm_sub_ps(iy1,jy2);
217 dz12 = _mm_sub_ps(iz1,jz2);
218 dx13 = _mm_sub_ps(ix1,jx3);
219 dy13 = _mm_sub_ps(iy1,jy3);
220 dz13 = _mm_sub_ps(iz1,jz3);
221 dx21 = _mm_sub_ps(ix2,jx1);
222 dy21 = _mm_sub_ps(iy2,jy1);
223 dz21 = _mm_sub_ps(iz2,jz1);
224 dx22 = _mm_sub_ps(ix2,jx2);
225 dy22 = _mm_sub_ps(iy2,jy2);
226 dz22 = _mm_sub_ps(iz2,jz2);
227 dx23 = _mm_sub_ps(ix2,jx3);
228 dy23 = _mm_sub_ps(iy2,jy3);
229 dz23 = _mm_sub_ps(iz2,jz3);
230 dx31 = _mm_sub_ps(ix3,jx1);
231 dy31 = _mm_sub_ps(iy3,jy1);
232 dz31 = _mm_sub_ps(iz3,jz1);
233 dx32 = _mm_sub_ps(ix3,jx2);
234 dy32 = _mm_sub_ps(iy3,jy2);
235 dz32 = _mm_sub_ps(iz3,jz2);
236 dx33 = _mm_sub_ps(ix3,jx3);
237 dy33 = _mm_sub_ps(iy3,jy3);
238 dz33 = _mm_sub_ps(iz3,jz3);
239
240 /* Calculate squared distance and things based on it */
241 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
242 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
243 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
244 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
245 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
246 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
247 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
248 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
249 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
250
251 rinv11 = gmx_mm_invsqrt_ps(rsq11);
252 rinv12 = gmx_mm_invsqrt_ps(rsq12);
253 rinv13 = gmx_mm_invsqrt_ps(rsq13);
254 rinv21 = gmx_mm_invsqrt_ps(rsq21);
255 rinv22 = gmx_mm_invsqrt_ps(rsq22);
256 rinv23 = gmx_mm_invsqrt_ps(rsq23);
257 rinv31 = gmx_mm_invsqrt_ps(rsq31);
258 rinv32 = gmx_mm_invsqrt_ps(rsq32);
259 rinv33 = gmx_mm_invsqrt_ps(rsq33);
260
261 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
262 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
263 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
264 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
265 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
266 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
267 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
268 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
269 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
270
271 fjx1 = _mm_setzero_ps();
272 fjy1 = _mm_setzero_ps();
273 fjz1 = _mm_setzero_ps();
274 fjx2 = _mm_setzero_ps();
275 fjy2 = _mm_setzero_ps();
276 fjz2 = _mm_setzero_ps();
277 fjx3 = _mm_setzero_ps();
278 fjy3 = _mm_setzero_ps();
279 fjz3 = _mm_setzero_ps();
280
281 /**************************
282 * CALCULATE INTERACTIONS *
283 **************************/
284
285 /* REACTION-FIELD ELECTROSTATICS */
286 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
287 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
288
289 /* Update potential sum for this i atom from the interaction with this j atom. */
290 velecsum = _mm_add_ps(velecsum,velec);
291
292 fscal = felec;
293
294 /* Calculate temporary vectorial force */
295 tx = _mm_mul_ps(fscal,dx11);
296 ty = _mm_mul_ps(fscal,dy11);
297 tz = _mm_mul_ps(fscal,dz11);
298
299 /* Update vectorial force */
300 fix1 = _mm_add_ps(fix1,tx);
301 fiy1 = _mm_add_ps(fiy1,ty);
302 fiz1 = _mm_add_ps(fiz1,tz);
303
304 fjx1 = _mm_add_ps(fjx1,tx);
305 fjy1 = _mm_add_ps(fjy1,ty);
306 fjz1 = _mm_add_ps(fjz1,tz);
307
308 /**************************
309 * CALCULATE INTERACTIONS *
310 **************************/
311
312 /* REACTION-FIELD ELECTROSTATICS */
313 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
314 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
315
316 /* Update potential sum for this i atom from the interaction with this j atom. */
317 velecsum = _mm_add_ps(velecsum,velec);
318
319 fscal = felec;
320
321 /* Calculate temporary vectorial force */
322 tx = _mm_mul_ps(fscal,dx12);
323 ty = _mm_mul_ps(fscal,dy12);
324 tz = _mm_mul_ps(fscal,dz12);
325
326 /* Update vectorial force */
327 fix1 = _mm_add_ps(fix1,tx);
328 fiy1 = _mm_add_ps(fiy1,ty);
329 fiz1 = _mm_add_ps(fiz1,tz);
330
331 fjx2 = _mm_add_ps(fjx2,tx);
332 fjy2 = _mm_add_ps(fjy2,ty);
333 fjz2 = _mm_add_ps(fjz2,tz);
334
335 /**************************
336 * CALCULATE INTERACTIONS *
337 **************************/
338
339 /* REACTION-FIELD ELECTROSTATICS */
340 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
341 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
342
343 /* Update potential sum for this i atom from the interaction with this j atom. */
344 velecsum = _mm_add_ps(velecsum,velec);
345
346 fscal = felec;
347
348 /* Calculate temporary vectorial force */
349 tx = _mm_mul_ps(fscal,dx13);
350 ty = _mm_mul_ps(fscal,dy13);
351 tz = _mm_mul_ps(fscal,dz13);
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 fjx3 = _mm_add_ps(fjx3,tx);
359 fjy3 = _mm_add_ps(fjy3,ty);
360 fjz3 = _mm_add_ps(fjz3,tz);
361
362 /**************************
363 * CALCULATE INTERACTIONS *
364 **************************/
365
366 /* REACTION-FIELD ELECTROSTATICS */
367 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
368 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
369
370 /* Update potential sum for this i atom from the interaction with this j atom. */
371 velecsum = _mm_add_ps(velecsum,velec);
372
373 fscal = felec;
374
375 /* Calculate temporary vectorial force */
376 tx = _mm_mul_ps(fscal,dx21);
377 ty = _mm_mul_ps(fscal,dy21);
378 tz = _mm_mul_ps(fscal,dz21);
379
380 /* Update vectorial force */
381 fix2 = _mm_add_ps(fix2,tx);
382 fiy2 = _mm_add_ps(fiy2,ty);
383 fiz2 = _mm_add_ps(fiz2,tz);
384
385 fjx1 = _mm_add_ps(fjx1,tx);
386 fjy1 = _mm_add_ps(fjy1,ty);
387 fjz1 = _mm_add_ps(fjz1,tz);
388
389 /**************************
390 * CALCULATE INTERACTIONS *
391 **************************/
392
393 /* REACTION-FIELD ELECTROSTATICS */
394 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
395 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
396
397 /* Update potential sum for this i atom from the interaction with this j atom. */
398 velecsum = _mm_add_ps(velecsum,velec);
399
400 fscal = felec;
401
402 /* Calculate temporary vectorial force */
403 tx = _mm_mul_ps(fscal,dx22);
404 ty = _mm_mul_ps(fscal,dy22);
405 tz = _mm_mul_ps(fscal,dz22);
406
407 /* Update vectorial force */
408 fix2 = _mm_add_ps(fix2,tx);
409 fiy2 = _mm_add_ps(fiy2,ty);
410 fiz2 = _mm_add_ps(fiz2,tz);
411
412 fjx2 = _mm_add_ps(fjx2,tx);
413 fjy2 = _mm_add_ps(fjy2,ty);
414 fjz2 = _mm_add_ps(fjz2,tz);
415
416 /**************************
417 * CALCULATE INTERACTIONS *
418 **************************/
419
420 /* REACTION-FIELD ELECTROSTATICS */
421 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
422 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
423
424 /* Update potential sum for this i atom from the interaction with this j atom. */
425 velecsum = _mm_add_ps(velecsum,velec);
426
427 fscal = felec;
428
429 /* Calculate temporary vectorial force */
430 tx = _mm_mul_ps(fscal,dx23);
431 ty = _mm_mul_ps(fscal,dy23);
432 tz = _mm_mul_ps(fscal,dz23);
433
434 /* Update vectorial force */
435 fix2 = _mm_add_ps(fix2,tx);
436 fiy2 = _mm_add_ps(fiy2,ty);
437 fiz2 = _mm_add_ps(fiz2,tz);
438
439 fjx3 = _mm_add_ps(fjx3,tx);
440 fjy3 = _mm_add_ps(fjy3,ty);
441 fjz3 = _mm_add_ps(fjz3,tz);
442
443 /**************************
444 * CALCULATE INTERACTIONS *
445 **************************/
446
447 /* REACTION-FIELD ELECTROSTATICS */
448 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
449 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
450
451 /* Update potential sum for this i atom from the interaction with this j atom. */
452 velecsum = _mm_add_ps(velecsum,velec);
453
454 fscal = felec;
455
456 /* Calculate temporary vectorial force */
457 tx = _mm_mul_ps(fscal,dx31);
458 ty = _mm_mul_ps(fscal,dy31);
459 tz = _mm_mul_ps(fscal,dz31);
460
461 /* Update vectorial force */
462 fix3 = _mm_add_ps(fix3,tx);
463 fiy3 = _mm_add_ps(fiy3,ty);
464 fiz3 = _mm_add_ps(fiz3,tz);
465
466 fjx1 = _mm_add_ps(fjx1,tx);
467 fjy1 = _mm_add_ps(fjy1,ty);
468 fjz1 = _mm_add_ps(fjz1,tz);
469
470 /**************************
471 * CALCULATE INTERACTIONS *
472 **************************/
473
474 /* REACTION-FIELD ELECTROSTATICS */
475 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
476 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
477
478 /* Update potential sum for this i atom from the interaction with this j atom. */
479 velecsum = _mm_add_ps(velecsum,velec);
480
481 fscal = felec;
482
483 /* Calculate temporary vectorial force */
484 tx = _mm_mul_ps(fscal,dx32);
485 ty = _mm_mul_ps(fscal,dy32);
486 tz = _mm_mul_ps(fscal,dz32);
487
488 /* Update vectorial force */
489 fix3 = _mm_add_ps(fix3,tx);
490 fiy3 = _mm_add_ps(fiy3,ty);
491 fiz3 = _mm_add_ps(fiz3,tz);
492
493 fjx2 = _mm_add_ps(fjx2,tx);
494 fjy2 = _mm_add_ps(fjy2,ty);
495 fjz2 = _mm_add_ps(fjz2,tz);
496
497 /**************************
498 * CALCULATE INTERACTIONS *
499 **************************/
500
501 /* REACTION-FIELD ELECTROSTATICS */
502 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
503 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
504
505 /* Update potential sum for this i atom from the interaction with this j atom. */
506 velecsum = _mm_add_ps(velecsum,velec);
507
508 fscal = felec;
509
510 /* Calculate temporary vectorial force */
511 tx = _mm_mul_ps(fscal,dx33);
512 ty = _mm_mul_ps(fscal,dy33);
513 tz = _mm_mul_ps(fscal,dz33);
514
515 /* Update vectorial force */
516 fix3 = _mm_add_ps(fix3,tx);
517 fiy3 = _mm_add_ps(fiy3,ty);
518 fiz3 = _mm_add_ps(fiz3,tz);
519
520 fjx3 = _mm_add_ps(fjx3,tx);
521 fjy3 = _mm_add_ps(fjy3,ty);
522 fjz3 = _mm_add_ps(fjz3,tz);
523
524 fjptrA = f+j_coord_offsetA;
525 fjptrB = f+j_coord_offsetB;
526 fjptrC = f+j_coord_offsetC;
527 fjptrD = f+j_coord_offsetD;
528
529 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
530 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
531
532 /* Inner loop uses 288 flops */
533 }
534
535 if(jidx<j_index_end)
536 {
537
538 /* Get j neighbor index, and coordinate index */
539 jnrlistA = jjnr[jidx];
540 jnrlistB = jjnr[jidx+1];
541 jnrlistC = jjnr[jidx+2];
542 jnrlistD = jjnr[jidx+3];
543 /* Sign of each element will be negative for non-real atoms.
544 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
545 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
546 */
547 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
548 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
549 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
550 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
551 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
552 j_coord_offsetA = DIM*jnrA;
553 j_coord_offsetB = DIM*jnrB;
554 j_coord_offsetC = DIM*jnrC;
555 j_coord_offsetD = DIM*jnrD;
556
557 /* load j atom coordinates */
558 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
559 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
560 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
561
562 /* Calculate displacement vector */
563 dx11 = _mm_sub_ps(ix1,jx1);
564 dy11 = _mm_sub_ps(iy1,jy1);
565 dz11 = _mm_sub_ps(iz1,jz1);
566 dx12 = _mm_sub_ps(ix1,jx2);
567 dy12 = _mm_sub_ps(iy1,jy2);
568 dz12 = _mm_sub_ps(iz1,jz2);
569 dx13 = _mm_sub_ps(ix1,jx3);
570 dy13 = _mm_sub_ps(iy1,jy3);
571 dz13 = _mm_sub_ps(iz1,jz3);
572 dx21 = _mm_sub_ps(ix2,jx1);
573 dy21 = _mm_sub_ps(iy2,jy1);
574 dz21 = _mm_sub_ps(iz2,jz1);
575 dx22 = _mm_sub_ps(ix2,jx2);
576 dy22 = _mm_sub_ps(iy2,jy2);
577 dz22 = _mm_sub_ps(iz2,jz2);
578 dx23 = _mm_sub_ps(ix2,jx3);
579 dy23 = _mm_sub_ps(iy2,jy3);
580 dz23 = _mm_sub_ps(iz2,jz3);
581 dx31 = _mm_sub_ps(ix3,jx1);
582 dy31 = _mm_sub_ps(iy3,jy1);
583 dz31 = _mm_sub_ps(iz3,jz1);
584 dx32 = _mm_sub_ps(ix3,jx2);
585 dy32 = _mm_sub_ps(iy3,jy2);
586 dz32 = _mm_sub_ps(iz3,jz2);
587 dx33 = _mm_sub_ps(ix3,jx3);
588 dy33 = _mm_sub_ps(iy3,jy3);
589 dz33 = _mm_sub_ps(iz3,jz3);
590
591 /* Calculate squared distance and things based on it */
592 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
593 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
594 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
595 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
596 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
597 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
598 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
599 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
600 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
601
602 rinv11 = gmx_mm_invsqrt_ps(rsq11);
603 rinv12 = gmx_mm_invsqrt_ps(rsq12);
604 rinv13 = gmx_mm_invsqrt_ps(rsq13);
605 rinv21 = gmx_mm_invsqrt_ps(rsq21);
606 rinv22 = gmx_mm_invsqrt_ps(rsq22);
607 rinv23 = gmx_mm_invsqrt_ps(rsq23);
608 rinv31 = gmx_mm_invsqrt_ps(rsq31);
609 rinv32 = gmx_mm_invsqrt_ps(rsq32);
610 rinv33 = gmx_mm_invsqrt_ps(rsq33);
611
612 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
613 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
614 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
615 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
616 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
617 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
618 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
619 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
620 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
621
622 fjx1 = _mm_setzero_ps();
623 fjy1 = _mm_setzero_ps();
624 fjz1 = _mm_setzero_ps();
625 fjx2 = _mm_setzero_ps();
626 fjy2 = _mm_setzero_ps();
627 fjz2 = _mm_setzero_ps();
628 fjx3 = _mm_setzero_ps();
629 fjy3 = _mm_setzero_ps();
630 fjz3 = _mm_setzero_ps();
631
632 /**************************
633 * CALCULATE INTERACTIONS *
634 **************************/
635
636 /* REACTION-FIELD ELECTROSTATICS */
637 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
638 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
639
640 /* Update potential sum for this i atom from the interaction with this j atom. */
641 velec = _mm_andnot_ps(dummy_mask,velec);
642 velecsum = _mm_add_ps(velecsum,velec);
643
644 fscal = felec;
645
646 fscal = _mm_andnot_ps(dummy_mask,fscal);
647
648 /* Calculate temporary vectorial force */
649 tx = _mm_mul_ps(fscal,dx11);
650 ty = _mm_mul_ps(fscal,dy11);
651 tz = _mm_mul_ps(fscal,dz11);
652
653 /* Update vectorial force */
654 fix1 = _mm_add_ps(fix1,tx);
655 fiy1 = _mm_add_ps(fiy1,ty);
656 fiz1 = _mm_add_ps(fiz1,tz);
657
658 fjx1 = _mm_add_ps(fjx1,tx);
659 fjy1 = _mm_add_ps(fjy1,ty);
660 fjz1 = _mm_add_ps(fjz1,tz);
661
662 /**************************
663 * CALCULATE INTERACTIONS *
664 **************************/
665
666 /* REACTION-FIELD ELECTROSTATICS */
667 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
668 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
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
674 fscal = felec;
675
676 fscal = _mm_andnot_ps(dummy_mask,fscal);
677
678 /* Calculate temporary vectorial force */
679 tx = _mm_mul_ps(fscal,dx12);
680 ty = _mm_mul_ps(fscal,dy12);
681 tz = _mm_mul_ps(fscal,dz12);
682
683 /* Update vectorial force */
684 fix1 = _mm_add_ps(fix1,tx);
685 fiy1 = _mm_add_ps(fiy1,ty);
686 fiz1 = _mm_add_ps(fiz1,tz);
687
688 fjx2 = _mm_add_ps(fjx2,tx);
689 fjy2 = _mm_add_ps(fjy2,ty);
690 fjz2 = _mm_add_ps(fjz2,tz);
691
692 /**************************
693 * CALCULATE INTERACTIONS *
694 **************************/
695
696 /* REACTION-FIELD ELECTROSTATICS */
697 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
698 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
699
700 /* Update potential sum for this i atom from the interaction with this j atom. */
701 velec = _mm_andnot_ps(dummy_mask,velec);
702 velecsum = _mm_add_ps(velecsum,velec);
703
704 fscal = felec;
705
706 fscal = _mm_andnot_ps(dummy_mask,fscal);
707
708 /* Calculate temporary vectorial force */
709 tx = _mm_mul_ps(fscal,dx13);
710 ty = _mm_mul_ps(fscal,dy13);
711 tz = _mm_mul_ps(fscal,dz13);
712
713 /* Update vectorial force */
714 fix1 = _mm_add_ps(fix1,tx);
715 fiy1 = _mm_add_ps(fiy1,ty);
716 fiz1 = _mm_add_ps(fiz1,tz);
717
718 fjx3 = _mm_add_ps(fjx3,tx);
719 fjy3 = _mm_add_ps(fjy3,ty);
720 fjz3 = _mm_add_ps(fjz3,tz);
721
722 /**************************
723 * CALCULATE INTERACTIONS *
724 **************************/
725
726 /* REACTION-FIELD ELECTROSTATICS */
727 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
728 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
729
730 /* Update potential sum for this i atom from the interaction with this j atom. */
731 velec = _mm_andnot_ps(dummy_mask,velec);
732 velecsum = _mm_add_ps(velecsum,velec);
733
734 fscal = felec;
735
736 fscal = _mm_andnot_ps(dummy_mask,fscal);
737
738 /* Calculate temporary vectorial force */
739 tx = _mm_mul_ps(fscal,dx21);
740 ty = _mm_mul_ps(fscal,dy21);
741 tz = _mm_mul_ps(fscal,dz21);
742
743 /* Update vectorial force */
744 fix2 = _mm_add_ps(fix2,tx);
745 fiy2 = _mm_add_ps(fiy2,ty);
746 fiz2 = _mm_add_ps(fiz2,tz);
747
748 fjx1 = _mm_add_ps(fjx1,tx);
749 fjy1 = _mm_add_ps(fjy1,ty);
750 fjz1 = _mm_add_ps(fjz1,tz);
751
752 /**************************
753 * CALCULATE INTERACTIONS *
754 **************************/
755
756 /* REACTION-FIELD ELECTROSTATICS */
757 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
758 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
759
760 /* Update potential sum for this i atom from the interaction with this j atom. */
761 velec = _mm_andnot_ps(dummy_mask,velec);
762 velecsum = _mm_add_ps(velecsum,velec);
763
764 fscal = felec;
765
766 fscal = _mm_andnot_ps(dummy_mask,fscal);
767
768 /* Calculate temporary vectorial force */
769 tx = _mm_mul_ps(fscal,dx22);
770 ty = _mm_mul_ps(fscal,dy22);
771 tz = _mm_mul_ps(fscal,dz22);
772
773 /* Update vectorial force */
774 fix2 = _mm_add_ps(fix2,tx);
775 fiy2 = _mm_add_ps(fiy2,ty);
776 fiz2 = _mm_add_ps(fiz2,tz);
777
778 fjx2 = _mm_add_ps(fjx2,tx);
779 fjy2 = _mm_add_ps(fjy2,ty);
780 fjz2 = _mm_add_ps(fjz2,tz);
781
782 /**************************
783 * CALCULATE INTERACTIONS *
784 **************************/
785
786 /* REACTION-FIELD ELECTROSTATICS */
787 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
788 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
789
790 /* Update potential sum for this i atom from the interaction with this j atom. */
791 velec = _mm_andnot_ps(dummy_mask,velec);
792 velecsum = _mm_add_ps(velecsum,velec);
793
794 fscal = felec;
795
796 fscal = _mm_andnot_ps(dummy_mask,fscal);
797
798 /* Calculate temporary vectorial force */
799 tx = _mm_mul_ps(fscal,dx23);
800 ty = _mm_mul_ps(fscal,dy23);
801 tz = _mm_mul_ps(fscal,dz23);
802
803 /* Update vectorial force */
804 fix2 = _mm_add_ps(fix2,tx);
805 fiy2 = _mm_add_ps(fiy2,ty);
806 fiz2 = _mm_add_ps(fiz2,tz);
807
808 fjx3 = _mm_add_ps(fjx3,tx);
809 fjy3 = _mm_add_ps(fjy3,ty);
810 fjz3 = _mm_add_ps(fjz3,tz);
811
812 /**************************
813 * CALCULATE INTERACTIONS *
814 **************************/
815
816 /* REACTION-FIELD ELECTROSTATICS */
817 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
818 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
819
820 /* Update potential sum for this i atom from the interaction with this j atom. */
821 velec = _mm_andnot_ps(dummy_mask,velec);
822 velecsum = _mm_add_ps(velecsum,velec);
823
824 fscal = felec;
825
826 fscal = _mm_andnot_ps(dummy_mask,fscal);
827
828 /* Calculate temporary vectorial force */
829 tx = _mm_mul_ps(fscal,dx31);
830 ty = _mm_mul_ps(fscal,dy31);
831 tz = _mm_mul_ps(fscal,dz31);
832
833 /* Update vectorial force */
834 fix3 = _mm_add_ps(fix3,tx);
835 fiy3 = _mm_add_ps(fiy3,ty);
836 fiz3 = _mm_add_ps(fiz3,tz);
837
838 fjx1 = _mm_add_ps(fjx1,tx);
839 fjy1 = _mm_add_ps(fjy1,ty);
840 fjz1 = _mm_add_ps(fjz1,tz);
841
842 /**************************
843 * CALCULATE INTERACTIONS *
844 **************************/
845
846 /* REACTION-FIELD ELECTROSTATICS */
847 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
848 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
849
850 /* Update potential sum for this i atom from the interaction with this j atom. */
851 velec = _mm_andnot_ps(dummy_mask,velec);
852 velecsum = _mm_add_ps(velecsum,velec);
853
854 fscal = felec;
855
856 fscal = _mm_andnot_ps(dummy_mask,fscal);
857
858 /* Calculate temporary vectorial force */
859 tx = _mm_mul_ps(fscal,dx32);
860 ty = _mm_mul_ps(fscal,dy32);
861 tz = _mm_mul_ps(fscal,dz32);
862
863 /* Update vectorial force */
864 fix3 = _mm_add_ps(fix3,tx);
865 fiy3 = _mm_add_ps(fiy3,ty);
866 fiz3 = _mm_add_ps(fiz3,tz);
867
868 fjx2 = _mm_add_ps(fjx2,tx);
869 fjy2 = _mm_add_ps(fjy2,ty);
870 fjz2 = _mm_add_ps(fjz2,tz);
871
872 /**************************
873 * CALCULATE INTERACTIONS *
874 **************************/
875
876 /* REACTION-FIELD ELECTROSTATICS */
877 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
878 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
879
880 /* Update potential sum for this i atom from the interaction with this j atom. */
881 velec = _mm_andnot_ps(dummy_mask,velec);
882 velecsum = _mm_add_ps(velecsum,velec);
883
884 fscal = felec;
885
886 fscal = _mm_andnot_ps(dummy_mask,fscal);
887
888 /* Calculate temporary vectorial force */
889 tx = _mm_mul_ps(fscal,dx33);
890 ty = _mm_mul_ps(fscal,dy33);
891 tz = _mm_mul_ps(fscal,dz33);
892
893 /* Update vectorial force */
894 fix3 = _mm_add_ps(fix3,tx);
895 fiy3 = _mm_add_ps(fiy3,ty);
896 fiz3 = _mm_add_ps(fiz3,tz);
897
898 fjx3 = _mm_add_ps(fjx3,tx);
899 fjy3 = _mm_add_ps(fjy3,ty);
900 fjz3 = _mm_add_ps(fjz3,tz);
901
902 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
903 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
904 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
905 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
906
907 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
908 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
909
910 /* Inner loop uses 288 flops */
911 }
912
913 /* End of innermost loop */
914
915 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
916 f+i_coord_offset+DIM,fshift+i_shift_offset);
917
918 ggid = gid[iidx];
919 /* Update potential energies */
920 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
921
922 /* Increment number of inner iterations */
923 inneriter += j_index_end - j_index_start;
924
925 /* Outer loop uses 19 flops */
926 }
927
928 /* Increment number of outer iterations */
929 outeriter += nri;
930
931 /* Update outer/inner flops */
932
933 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*288);
934 }
935 /*
936 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW4W4_F_sse2_single
937 * Electrostatics interaction: ReactionField
938 * VdW interaction: None
939 * Geometry: Water4-Water4
940 * Calculate force/pot: Force
941 */
942 void
943 nb_kernel_ElecRF_VdwNone_GeomW4W4_F_sse2_single
944 (t_nblist * gmx_restrict nlist,
945 rvec * gmx_restrict xx,
946 rvec * gmx_restrict ff,
947 t_forcerec * gmx_restrict fr,
948 t_mdatoms * gmx_restrict mdatoms,
949 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
950 t_nrnb * gmx_restrict nrnb)
951 {
952 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
953 * just 0 for non-waters.
954 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
955 * jnr indices corresponding to data put in the four positions in the SIMD register.
956 */
957 int i_shift_offset,i_coord_offset,outeriter,inneriter;
958 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
959 int jnrA,jnrB,jnrC,jnrD;
960 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
961 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
962 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
963 real rcutoff_scalar;
964 real *shiftvec,*fshift,*x,*f;
965 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
966 real scratch[4*DIM];
967 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
968 int vdwioffset1;
969 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
970 int vdwioffset2;
971 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
972 int vdwioffset3;
973 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
974 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
975 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
976 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
977 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
978 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
979 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
980 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
981 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
982 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
983 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
984 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
985 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
986 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
987 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
988 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
989 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
990 real *charge;
991 __m128 dummy_mask,cutoff_mask;
992 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
993 __m128 one = _mm_set1_ps(1.0);
994 __m128 two = _mm_set1_ps(2.0);
995 x = xx[0];
996 f = ff[0];
997
998 nri = nlist->nri;
999 iinr = nlist->iinr;
1000 jindex = nlist->jindex;
1001 jjnr = nlist->jjnr;
1002 shiftidx = nlist->shift;
1003 gid = nlist->gid;
1004 shiftvec = fr->shift_vec[0];
1005 fshift = fr->fshift[0];
1006 facel = _mm_set1_ps(fr->epsfac);
1007 charge = mdatoms->chargeA;
1008 krf = _mm_set1_ps(fr->ic->k_rf);
1009 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1010 crf = _mm_set1_ps(fr->ic->c_rf);
1011
1012 /* Setup water-specific parameters */
1013 inr = nlist->iinr[0];
1014 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1015 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1016 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1017
1018 jq1 = _mm_set1_ps(charge[inr+1]);
1019 jq2 = _mm_set1_ps(charge[inr+2]);
1020 jq3 = _mm_set1_ps(charge[inr+3]);
1021 qq11 = _mm_mul_ps(iq1,jq1);
1022 qq12 = _mm_mul_ps(iq1,jq2);
1023 qq13 = _mm_mul_ps(iq1,jq3);
1024 qq21 = _mm_mul_ps(iq2,jq1);
1025 qq22 = _mm_mul_ps(iq2,jq2);
1026 qq23 = _mm_mul_ps(iq2,jq3);
1027 qq31 = _mm_mul_ps(iq3,jq1);
1028 qq32 = _mm_mul_ps(iq3,jq2);
1029 qq33 = _mm_mul_ps(iq3,jq3);
1030
1031 /* Avoid stupid compiler warnings */
1032 jnrA = jnrB = jnrC = jnrD = 0;
1033 j_coord_offsetA = 0;
1034 j_coord_offsetB = 0;
1035 j_coord_offsetC = 0;
1036 j_coord_offsetD = 0;
1037
1038 outeriter = 0;
1039 inneriter = 0;
1040
1041 for(iidx=0;iidx<4*DIM;iidx++)
1042 {
1043 scratch[iidx] = 0.0;
1044 }
1045
1046 /* Start outer loop over neighborlists */
1047 for(iidx=0; iidx<nri; iidx++)
1048 {
1049 /* Load shift vector for this list */
1050 i_shift_offset = DIM*shiftidx[iidx];
1051
1052 /* Load limits for loop over neighbors */
1053 j_index_start = jindex[iidx];
1054 j_index_end = jindex[iidx+1];
1055
1056 /* Get outer coordinate index */
1057 inr = iinr[iidx];
1058 i_coord_offset = DIM*inr;
1059
1060 /* Load i particle coords and add shift vector */
1061 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1062 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1063
1064 fix1 = _mm_setzero_ps();
1065 fiy1 = _mm_setzero_ps();
1066 fiz1 = _mm_setzero_ps();
1067 fix2 = _mm_setzero_ps();
1068 fiy2 = _mm_setzero_ps();
1069 fiz2 = _mm_setzero_ps();
1070 fix3 = _mm_setzero_ps();
1071 fiy3 = _mm_setzero_ps();
1072 fiz3 = _mm_setzero_ps();
1073
1074 /* Start inner kernel loop */
1075 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1076 {
1077
1078 /* Get j neighbor index, and coordinate index */
1079 jnrA = jjnr[jidx];
1080 jnrB = jjnr[jidx+1];
1081 jnrC = jjnr[jidx+2];
1082 jnrD = jjnr[jidx+3];
1083 j_coord_offsetA = DIM*jnrA;
1084 j_coord_offsetB = DIM*jnrB;
1085 j_coord_offsetC = DIM*jnrC;
1086 j_coord_offsetD = DIM*jnrD;
1087
1088 /* load j atom coordinates */
1089 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1090 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1091 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1092
1093 /* Calculate displacement vector */
1094 dx11 = _mm_sub_ps(ix1,jx1);
1095 dy11 = _mm_sub_ps(iy1,jy1);
1096 dz11 = _mm_sub_ps(iz1,jz1);
1097 dx12 = _mm_sub_ps(ix1,jx2);
1098 dy12 = _mm_sub_ps(iy1,jy2);
1099 dz12 = _mm_sub_ps(iz1,jz2);
1100 dx13 = _mm_sub_ps(ix1,jx3);
1101 dy13 = _mm_sub_ps(iy1,jy3);
1102 dz13 = _mm_sub_ps(iz1,jz3);
1103 dx21 = _mm_sub_ps(ix2,jx1);
1104 dy21 = _mm_sub_ps(iy2,jy1);
1105 dz21 = _mm_sub_ps(iz2,jz1);
1106 dx22 = _mm_sub_ps(ix2,jx2);
1107 dy22 = _mm_sub_ps(iy2,jy2);
1108 dz22 = _mm_sub_ps(iz2,jz2);
1109 dx23 = _mm_sub_ps(ix2,jx3);
1110 dy23 = _mm_sub_ps(iy2,jy3);
1111 dz23 = _mm_sub_ps(iz2,jz3);
1112 dx31 = _mm_sub_ps(ix3,jx1);
1113 dy31 = _mm_sub_ps(iy3,jy1);
1114 dz31 = _mm_sub_ps(iz3,jz1);
1115 dx32 = _mm_sub_ps(ix3,jx2);
1116 dy32 = _mm_sub_ps(iy3,jy2);
1117 dz32 = _mm_sub_ps(iz3,jz2);
1118 dx33 = _mm_sub_ps(ix3,jx3);
1119 dy33 = _mm_sub_ps(iy3,jy3);
1120 dz33 = _mm_sub_ps(iz3,jz3);
1121
1122 /* Calculate squared distance and things based on it */
1123 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1124 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1125 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1126 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1127 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1128 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1129 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1130 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1131 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1132
1133 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1134 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1135 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1136 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1137 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1138 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1139 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1140 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1141 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1142
1143 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1144 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1145 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1146 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1147 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1148 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1149 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1150 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1151 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1152
1153 fjx1 = _mm_setzero_ps();
1154 fjy1 = _mm_setzero_ps();
1155 fjz1 = _mm_setzero_ps();
1156 fjx2 = _mm_setzero_ps();
1157 fjy2 = _mm_setzero_ps();
1158 fjz2 = _mm_setzero_ps();
1159 fjx3 = _mm_setzero_ps();
1160 fjy3 = _mm_setzero_ps();
1161 fjz3 = _mm_setzero_ps();
1162
1163 /**************************
1164 * CALCULATE INTERACTIONS *
1165 **************************/
1166
1167 /* REACTION-FIELD ELECTROSTATICS */
1168 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1169
1170 fscal = felec;
1171
1172 /* Calculate temporary vectorial force */
1173 tx = _mm_mul_ps(fscal,dx11);
1174 ty = _mm_mul_ps(fscal,dy11);
1175 tz = _mm_mul_ps(fscal,dz11);
1176
1177 /* Update vectorial force */
1178 fix1 = _mm_add_ps(fix1,tx);
1179 fiy1 = _mm_add_ps(fiy1,ty);
1180 fiz1 = _mm_add_ps(fiz1,tz);
1181
1182 fjx1 = _mm_add_ps(fjx1,tx);
1183 fjy1 = _mm_add_ps(fjy1,ty);
1184 fjz1 = _mm_add_ps(fjz1,tz);
1185
1186 /**************************
1187 * CALCULATE INTERACTIONS *
1188 **************************/
1189
1190 /* REACTION-FIELD ELECTROSTATICS */
1191 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1192
1193 fscal = felec;
1194
1195 /* Calculate temporary vectorial force */
1196 tx = _mm_mul_ps(fscal,dx12);
1197 ty = _mm_mul_ps(fscal,dy12);
1198 tz = _mm_mul_ps(fscal,dz12);
1199
1200 /* Update vectorial force */
1201 fix1 = _mm_add_ps(fix1,tx);
1202 fiy1 = _mm_add_ps(fiy1,ty);
1203 fiz1 = _mm_add_ps(fiz1,tz);
1204
1205 fjx2 = _mm_add_ps(fjx2,tx);
1206 fjy2 = _mm_add_ps(fjy2,ty);
1207 fjz2 = _mm_add_ps(fjz2,tz);
1208
1209 /**************************
1210 * CALCULATE INTERACTIONS *
1211 **************************/
1212
1213 /* REACTION-FIELD ELECTROSTATICS */
1214 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1215
1216 fscal = felec;
1217
1218 /* Calculate temporary vectorial force */
1219 tx = _mm_mul_ps(fscal,dx13);
1220 ty = _mm_mul_ps(fscal,dy13);
1221 tz = _mm_mul_ps(fscal,dz13);
1222
1223 /* Update vectorial force */
1224 fix1 = _mm_add_ps(fix1,tx);
1225 fiy1 = _mm_add_ps(fiy1,ty);
1226 fiz1 = _mm_add_ps(fiz1,tz);
1227
1228 fjx3 = _mm_add_ps(fjx3,tx);
1229 fjy3 = _mm_add_ps(fjy3,ty);
1230 fjz3 = _mm_add_ps(fjz3,tz);
1231
1232 /**************************
1233 * CALCULATE INTERACTIONS *
1234 **************************/
1235
1236 /* REACTION-FIELD ELECTROSTATICS */
1237 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1238
1239 fscal = felec;
1240
1241 /* Calculate temporary vectorial force */
1242 tx = _mm_mul_ps(fscal,dx21);
1243 ty = _mm_mul_ps(fscal,dy21);
1244 tz = _mm_mul_ps(fscal,dz21);
1245
1246 /* Update vectorial force */
1247 fix2 = _mm_add_ps(fix2,tx);
1248 fiy2 = _mm_add_ps(fiy2,ty);
1249 fiz2 = _mm_add_ps(fiz2,tz);
1250
1251 fjx1 = _mm_add_ps(fjx1,tx);
1252 fjy1 = _mm_add_ps(fjy1,ty);
1253 fjz1 = _mm_add_ps(fjz1,tz);
1254
1255 /**************************
1256 * CALCULATE INTERACTIONS *
1257 **************************/
1258
1259 /* REACTION-FIELD ELECTROSTATICS */
1260 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1261
1262 fscal = felec;
1263
1264 /* Calculate temporary vectorial force */
1265 tx = _mm_mul_ps(fscal,dx22);
1266 ty = _mm_mul_ps(fscal,dy22);
1267 tz = _mm_mul_ps(fscal,dz22);
1268
1269 /* Update vectorial force */
1270 fix2 = _mm_add_ps(fix2,tx);
1271 fiy2 = _mm_add_ps(fiy2,ty);
1272 fiz2 = _mm_add_ps(fiz2,tz);
1273
1274 fjx2 = _mm_add_ps(fjx2,tx);
1275 fjy2 = _mm_add_ps(fjy2,ty);
1276 fjz2 = _mm_add_ps(fjz2,tz);
1277
1278 /**************************
1279 * CALCULATE INTERACTIONS *
1280 **************************/
1281
1282 /* REACTION-FIELD ELECTROSTATICS */
1283 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1284
1285 fscal = felec;
1286
1287 /* Calculate temporary vectorial force */
1288 tx = _mm_mul_ps(fscal,dx23);
1289 ty = _mm_mul_ps(fscal,dy23);
1290 tz = _mm_mul_ps(fscal,dz23);
1291
1292 /* Update vectorial force */
1293 fix2 = _mm_add_ps(fix2,tx);
1294 fiy2 = _mm_add_ps(fiy2,ty);
1295 fiz2 = _mm_add_ps(fiz2,tz);
1296
1297 fjx3 = _mm_add_ps(fjx3,tx);
1298 fjy3 = _mm_add_ps(fjy3,ty);
1299 fjz3 = _mm_add_ps(fjz3,tz);
1300
1301 /**************************
1302 * CALCULATE INTERACTIONS *
1303 **************************/
1304
1305 /* REACTION-FIELD ELECTROSTATICS */
1306 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1307
1308 fscal = felec;
1309
1310 /* Calculate temporary vectorial force */
1311 tx = _mm_mul_ps(fscal,dx31);
1312 ty = _mm_mul_ps(fscal,dy31);
1313 tz = _mm_mul_ps(fscal,dz31);
1314
1315 /* Update vectorial force */
1316 fix3 = _mm_add_ps(fix3,tx);
1317 fiy3 = _mm_add_ps(fiy3,ty);
1318 fiz3 = _mm_add_ps(fiz3,tz);
1319
1320 fjx1 = _mm_add_ps(fjx1,tx);
1321 fjy1 = _mm_add_ps(fjy1,ty);
1322 fjz1 = _mm_add_ps(fjz1,tz);
1323
1324 /**************************
1325 * CALCULATE INTERACTIONS *
1326 **************************/
1327
1328 /* REACTION-FIELD ELECTROSTATICS */
1329 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1330
1331 fscal = felec;
1332
1333 /* Calculate temporary vectorial force */
1334 tx = _mm_mul_ps(fscal,dx32);
1335 ty = _mm_mul_ps(fscal,dy32);
1336 tz = _mm_mul_ps(fscal,dz32);
1337
1338 /* Update vectorial force */
1339 fix3 = _mm_add_ps(fix3,tx);
1340 fiy3 = _mm_add_ps(fiy3,ty);
1341 fiz3 = _mm_add_ps(fiz3,tz);
1342
1343 fjx2 = _mm_add_ps(fjx2,tx);
1344 fjy2 = _mm_add_ps(fjy2,ty);
1345 fjz2 = _mm_add_ps(fjz2,tz);
1346
1347 /**************************
1348 * CALCULATE INTERACTIONS *
1349 **************************/
1350
1351 /* REACTION-FIELD ELECTROSTATICS */
1352 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1353
1354 fscal = felec;
1355
1356 /* Calculate temporary vectorial force */
1357 tx = _mm_mul_ps(fscal,dx33);
1358 ty = _mm_mul_ps(fscal,dy33);
1359 tz = _mm_mul_ps(fscal,dz33);
1360
1361 /* Update vectorial force */
1362 fix3 = _mm_add_ps(fix3,tx);
1363 fiy3 = _mm_add_ps(fiy3,ty);
1364 fiz3 = _mm_add_ps(fiz3,tz);
1365
1366 fjx3 = _mm_add_ps(fjx3,tx);
1367 fjy3 = _mm_add_ps(fjy3,ty);
1368 fjz3 = _mm_add_ps(fjz3,tz);
1369
1370 fjptrA = f+j_coord_offsetA;
1371 fjptrB = f+j_coord_offsetB;
1372 fjptrC = f+j_coord_offsetC;
1373 fjptrD = f+j_coord_offsetD;
1374
1375 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1376 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1377
1378 /* Inner loop uses 243 flops */
1379 }
1380
1381 if(jidx<j_index_end)
1382 {
1383
1384 /* Get j neighbor index, and coordinate index */
1385 jnrlistA = jjnr[jidx];
1386 jnrlistB = jjnr[jidx+1];
1387 jnrlistC = jjnr[jidx+2];
1388 jnrlistD = jjnr[jidx+3];
1389 /* Sign of each element will be negative for non-real atoms.
1390 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1391 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1392 */
1393 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1394 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1395 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1396 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1397 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1398 j_coord_offsetA = DIM*jnrA;
1399 j_coord_offsetB = DIM*jnrB;
1400 j_coord_offsetC = DIM*jnrC;
1401 j_coord_offsetD = DIM*jnrD;
1402
1403 /* load j atom coordinates */
1404 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1405 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1406 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1407
1408 /* Calculate displacement vector */
1409 dx11 = _mm_sub_ps(ix1,jx1);
1410 dy11 = _mm_sub_ps(iy1,jy1);
1411 dz11 = _mm_sub_ps(iz1,jz1);
1412 dx12 = _mm_sub_ps(ix1,jx2);
1413 dy12 = _mm_sub_ps(iy1,jy2);
1414 dz12 = _mm_sub_ps(iz1,jz2);
1415 dx13 = _mm_sub_ps(ix1,jx3);
1416 dy13 = _mm_sub_ps(iy1,jy3);
1417 dz13 = _mm_sub_ps(iz1,jz3);
1418 dx21 = _mm_sub_ps(ix2,jx1);
1419 dy21 = _mm_sub_ps(iy2,jy1);
1420 dz21 = _mm_sub_ps(iz2,jz1);
1421 dx22 = _mm_sub_ps(ix2,jx2);
1422 dy22 = _mm_sub_ps(iy2,jy2);
1423 dz22 = _mm_sub_ps(iz2,jz2);
1424 dx23 = _mm_sub_ps(ix2,jx3);
1425 dy23 = _mm_sub_ps(iy2,jy3);
1426 dz23 = _mm_sub_ps(iz2,jz3);
1427 dx31 = _mm_sub_ps(ix3,jx1);
1428 dy31 = _mm_sub_ps(iy3,jy1);
1429 dz31 = _mm_sub_ps(iz3,jz1);
1430 dx32 = _mm_sub_ps(ix3,jx2);
1431 dy32 = _mm_sub_ps(iy3,jy2);
1432 dz32 = _mm_sub_ps(iz3,jz2);
1433 dx33 = _mm_sub_ps(ix3,jx3);
1434 dy33 = _mm_sub_ps(iy3,jy3);
1435 dz33 = _mm_sub_ps(iz3,jz3);
1436
1437 /* Calculate squared distance and things based on it */
1438 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1439 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1440 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1441 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1442 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1443 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1444 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1445 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1446 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1447
1448 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1449 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1450 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1451 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1452 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1453 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1454 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1455 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1456 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1457
1458 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1459 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1460 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1461 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1462 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1463 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1464 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1465 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1466 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1467
1468 fjx1 = _mm_setzero_ps();
1469 fjy1 = _mm_setzero_ps();
1470 fjz1 = _mm_setzero_ps();
1471 fjx2 = _mm_setzero_ps();
1472 fjy2 = _mm_setzero_ps();
1473 fjz2 = _mm_setzero_ps();
1474 fjx3 = _mm_setzero_ps();
1475 fjy3 = _mm_setzero_ps();
1476 fjz3 = _mm_setzero_ps();
1477
1478 /**************************
1479 * CALCULATE INTERACTIONS *
1480 **************************/
1481
1482 /* REACTION-FIELD ELECTROSTATICS */
1483 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1484
1485 fscal = felec;
1486
1487 fscal = _mm_andnot_ps(dummy_mask,fscal);
1488
1489 /* Calculate temporary vectorial force */
1490 tx = _mm_mul_ps(fscal,dx11);
1491 ty = _mm_mul_ps(fscal,dy11);
1492 tz = _mm_mul_ps(fscal,dz11);
1493
1494 /* Update vectorial force */
1495 fix1 = _mm_add_ps(fix1,tx);
1496 fiy1 = _mm_add_ps(fiy1,ty);
1497 fiz1 = _mm_add_ps(fiz1,tz);
1498
1499 fjx1 = _mm_add_ps(fjx1,tx);
1500 fjy1 = _mm_add_ps(fjy1,ty);
1501 fjz1 = _mm_add_ps(fjz1,tz);
1502
1503 /**************************
1504 * CALCULATE INTERACTIONS *
1505 **************************/
1506
1507 /* REACTION-FIELD ELECTROSTATICS */
1508 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1509
1510 fscal = felec;
1511
1512 fscal = _mm_andnot_ps(dummy_mask,fscal);
1513
1514 /* Calculate temporary vectorial force */
1515 tx = _mm_mul_ps(fscal,dx12);
1516 ty = _mm_mul_ps(fscal,dy12);
1517 tz = _mm_mul_ps(fscal,dz12);
1518
1519 /* Update vectorial force */
1520 fix1 = _mm_add_ps(fix1,tx);
1521 fiy1 = _mm_add_ps(fiy1,ty);
1522 fiz1 = _mm_add_ps(fiz1,tz);
1523
1524 fjx2 = _mm_add_ps(fjx2,tx);
1525 fjy2 = _mm_add_ps(fjy2,ty);
1526 fjz2 = _mm_add_ps(fjz2,tz);
1527
1528 /**************************
1529 * CALCULATE INTERACTIONS *
1530 **************************/
1531
1532 /* REACTION-FIELD ELECTROSTATICS */
1533 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1534
1535 fscal = felec;
1536
1537 fscal = _mm_andnot_ps(dummy_mask,fscal);
1538
1539 /* Calculate temporary vectorial force */
1540 tx = _mm_mul_ps(fscal,dx13);
1541 ty = _mm_mul_ps(fscal,dy13);
1542 tz = _mm_mul_ps(fscal,dz13);
1543
1544 /* Update vectorial force */
1545 fix1 = _mm_add_ps(fix1,tx);
1546 fiy1 = _mm_add_ps(fiy1,ty);
1547 fiz1 = _mm_add_ps(fiz1,tz);
1548
1549 fjx3 = _mm_add_ps(fjx3,tx);
1550 fjy3 = _mm_add_ps(fjy3,ty);
1551 fjz3 = _mm_add_ps(fjz3,tz);
1552
1553 /**************************
1554 * CALCULATE INTERACTIONS *
1555 **************************/
1556
1557 /* REACTION-FIELD ELECTROSTATICS */
1558 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1559
1560 fscal = felec;
1561
1562 fscal = _mm_andnot_ps(dummy_mask,fscal);
1563
1564 /* Calculate temporary vectorial force */
1565 tx = _mm_mul_ps(fscal,dx21);
1566 ty = _mm_mul_ps(fscal,dy21);
1567 tz = _mm_mul_ps(fscal,dz21);
1568
1569 /* Update vectorial force */
1570 fix2 = _mm_add_ps(fix2,tx);
1571 fiy2 = _mm_add_ps(fiy2,ty);
1572 fiz2 = _mm_add_ps(fiz2,tz);
1573
1574 fjx1 = _mm_add_ps(fjx1,tx);
1575 fjy1 = _mm_add_ps(fjy1,ty);
1576 fjz1 = _mm_add_ps(fjz1,tz);
1577
1578 /**************************
1579 * CALCULATE INTERACTIONS *
1580 **************************/
1581
1582 /* REACTION-FIELD ELECTROSTATICS */
1583 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1584
1585 fscal = felec;
1586
1587 fscal = _mm_andnot_ps(dummy_mask,fscal);
1588
1589 /* Calculate temporary vectorial force */
1590 tx = _mm_mul_ps(fscal,dx22);
1591 ty = _mm_mul_ps(fscal,dy22);
1592 tz = _mm_mul_ps(fscal,dz22);
1593
1594 /* Update vectorial force */
1595 fix2 = _mm_add_ps(fix2,tx);
1596 fiy2 = _mm_add_ps(fiy2,ty);
1597 fiz2 = _mm_add_ps(fiz2,tz);
1598
1599 fjx2 = _mm_add_ps(fjx2,tx);
1600 fjy2 = _mm_add_ps(fjy2,ty);
1601 fjz2 = _mm_add_ps(fjz2,tz);
1602
1603 /**************************
1604 * CALCULATE INTERACTIONS *
1605 **************************/
1606
1607 /* REACTION-FIELD ELECTROSTATICS */
1608 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1609
1610 fscal = felec;
1611
1612 fscal = _mm_andnot_ps(dummy_mask,fscal);
1613
1614 /* Calculate temporary vectorial force */
1615 tx = _mm_mul_ps(fscal,dx23);
1616 ty = _mm_mul_ps(fscal,dy23);
1617 tz = _mm_mul_ps(fscal,dz23);
1618
1619 /* Update vectorial force */
1620 fix2 = _mm_add_ps(fix2,tx);
1621 fiy2 = _mm_add_ps(fiy2,ty);
1622 fiz2 = _mm_add_ps(fiz2,tz);
1623
1624 fjx3 = _mm_add_ps(fjx3,tx);
1625 fjy3 = _mm_add_ps(fjy3,ty);
1626 fjz3 = _mm_add_ps(fjz3,tz);
1627
1628 /**************************
1629 * CALCULATE INTERACTIONS *
1630 **************************/
1631
1632 /* REACTION-FIELD ELECTROSTATICS */
1633 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1634
1635 fscal = felec;
1636
1637 fscal = _mm_andnot_ps(dummy_mask,fscal);
1638
1639 /* Calculate temporary vectorial force */
1640 tx = _mm_mul_ps(fscal,dx31);
1641 ty = _mm_mul_ps(fscal,dy31);
1642 tz = _mm_mul_ps(fscal,dz31);
1643
1644 /* Update vectorial force */
1645 fix3 = _mm_add_ps(fix3,tx);
1646 fiy3 = _mm_add_ps(fiy3,ty);
1647 fiz3 = _mm_add_ps(fiz3,tz);
1648
1649 fjx1 = _mm_add_ps(fjx1,tx);
1650 fjy1 = _mm_add_ps(fjy1,ty);
1651 fjz1 = _mm_add_ps(fjz1,tz);
1652
1653 /**************************
1654 * CALCULATE INTERACTIONS *
1655 **************************/
1656
1657 /* REACTION-FIELD ELECTROSTATICS */
1658 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1659
1660 fscal = felec;
1661
1662 fscal = _mm_andnot_ps(dummy_mask,fscal);
1663
1664 /* Calculate temporary vectorial force */
1665 tx = _mm_mul_ps(fscal,dx32);
1666 ty = _mm_mul_ps(fscal,dy32);
1667 tz = _mm_mul_ps(fscal,dz32);
1668
1669 /* Update vectorial force */
1670 fix3 = _mm_add_ps(fix3,tx);
1671 fiy3 = _mm_add_ps(fiy3,ty);
1672 fiz3 = _mm_add_ps(fiz3,tz);
1673
1674 fjx2 = _mm_add_ps(fjx2,tx);
1675 fjy2 = _mm_add_ps(fjy2,ty);
1676 fjz2 = _mm_add_ps(fjz2,tz);
1677
1678 /**************************
1679 * CALCULATE INTERACTIONS *
1680 **************************/
1681
1682 /* REACTION-FIELD ELECTROSTATICS */
1683 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1684
1685 fscal = felec;
1686
1687 fscal = _mm_andnot_ps(dummy_mask,fscal);
1688
1689 /* Calculate temporary vectorial force */
1690 tx = _mm_mul_ps(fscal,dx33);
1691 ty = _mm_mul_ps(fscal,dy33);
1692 tz = _mm_mul_ps(fscal,dz33);
1693
1694 /* Update vectorial force */
1695 fix3 = _mm_add_ps(fix3,tx);
1696 fiy3 = _mm_add_ps(fiy3,ty);
1697 fiz3 = _mm_add_ps(fiz3,tz);
1698
1699 fjx3 = _mm_add_ps(fjx3,tx);
1700 fjy3 = _mm_add_ps(fjy3,ty);
1701 fjz3 = _mm_add_ps(fjz3,tz);
1702
1703 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1704 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1705 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1706 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1707
1708 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1709 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1710
1711 /* Inner loop uses 243 flops */
1712 }
1713
1714 /* End of innermost loop */
1715
1716 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1717 f+i_coord_offset+DIM,fshift+i_shift_offset);
1718
1719 /* Increment number of inner iterations */
1720 inneriter += j_index_end - j_index_start;
1721
1722 /* Outer loop uses 18 flops */
1723 }
1724
1725 /* Increment number of outer iterations */
1726 outeriter += nri;
1727
1728 /* Update outer/inner flops */
1729
1730 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*243);
1731 }
The ultimate molecular dynamics simulation package