2 * Note: this file was generated by the Gromacs sse4_1_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_sse4_1_single.h"
34 #include "kernelutil_x86_sse4_1_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_VF_sse4_1_single
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: None
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwNone_GeomW4W4_VF_sse4_1_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
72 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
74 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
75 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
76 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
77 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
78 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
79 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
80 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
81 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
82 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
83 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
84 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
85 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
86 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
87 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
88 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
89 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
90 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
92 __m128 dummy_mask,cutoff_mask;
93 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
94 __m128 one = _mm_set1_ps(1.0);
95 __m128 two = _mm_set1_ps(2.0);
101 jindex = nlist->jindex;
103 shiftidx = nlist->shift;
105 shiftvec = fr->shift_vec[0];
106 fshift = fr->fshift[0];
107 facel = _mm_set1_ps(fr->epsfac);
108 charge = mdatoms->chargeA;
110 /* Setup water-specific parameters */
111 inr = nlist->iinr[0];
112 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
113 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
114 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
116 jq1 = _mm_set1_ps(charge[inr+1]);
117 jq2 = _mm_set1_ps(charge[inr+2]);
118 jq3 = _mm_set1_ps(charge[inr+3]);
119 qq11 = _mm_mul_ps(iq1,jq1);
120 qq12 = _mm_mul_ps(iq1,jq2);
121 qq13 = _mm_mul_ps(iq1,jq3);
122 qq21 = _mm_mul_ps(iq2,jq1);
123 qq22 = _mm_mul_ps(iq2,jq2);
124 qq23 = _mm_mul_ps(iq2,jq3);
125 qq31 = _mm_mul_ps(iq3,jq1);
126 qq32 = _mm_mul_ps(iq3,jq2);
127 qq33 = _mm_mul_ps(iq3,jq3);
129 /* Avoid stupid compiler warnings */
130 jnrA = jnrB = jnrC = jnrD = 0;
139 for(iidx=0;iidx<4*DIM;iidx++)
144 /* Start outer loop over neighborlists */
145 for(iidx=0; iidx<nri; iidx++)
147 /* Load shift vector for this list */
148 i_shift_offset = DIM*shiftidx[iidx];
150 /* Load limits for loop over neighbors */
151 j_index_start = jindex[iidx];
152 j_index_end = jindex[iidx+1];
154 /* Get outer coordinate index */
156 i_coord_offset = DIM*inr;
158 /* Load i particle coords and add shift vector */
159 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
160 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
162 fix1 = _mm_setzero_ps();
163 fiy1 = _mm_setzero_ps();
164 fiz1 = _mm_setzero_ps();
165 fix2 = _mm_setzero_ps();
166 fiy2 = _mm_setzero_ps();
167 fiz2 = _mm_setzero_ps();
168 fix3 = _mm_setzero_ps();
169 fiy3 = _mm_setzero_ps();
170 fiz3 = _mm_setzero_ps();
172 /* Reset potential sums */
173 velecsum = _mm_setzero_ps();
175 /* Start inner kernel loop */
176 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
179 /* Get j neighbor index, and coordinate index */
184 j_coord_offsetA = DIM*jnrA;
185 j_coord_offsetB = DIM*jnrB;
186 j_coord_offsetC = DIM*jnrC;
187 j_coord_offsetD = DIM*jnrD;
189 /* load j atom coordinates */
190 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
191 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
192 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
194 /* Calculate displacement vector */
195 dx11 = _mm_sub_ps(ix1,jx1);
196 dy11 = _mm_sub_ps(iy1,jy1);
197 dz11 = _mm_sub_ps(iz1,jz1);
198 dx12 = _mm_sub_ps(ix1,jx2);
199 dy12 = _mm_sub_ps(iy1,jy2);
200 dz12 = _mm_sub_ps(iz1,jz2);
201 dx13 = _mm_sub_ps(ix1,jx3);
202 dy13 = _mm_sub_ps(iy1,jy3);
203 dz13 = _mm_sub_ps(iz1,jz3);
204 dx21 = _mm_sub_ps(ix2,jx1);
205 dy21 = _mm_sub_ps(iy2,jy1);
206 dz21 = _mm_sub_ps(iz2,jz1);
207 dx22 = _mm_sub_ps(ix2,jx2);
208 dy22 = _mm_sub_ps(iy2,jy2);
209 dz22 = _mm_sub_ps(iz2,jz2);
210 dx23 = _mm_sub_ps(ix2,jx3);
211 dy23 = _mm_sub_ps(iy2,jy3);
212 dz23 = _mm_sub_ps(iz2,jz3);
213 dx31 = _mm_sub_ps(ix3,jx1);
214 dy31 = _mm_sub_ps(iy3,jy1);
215 dz31 = _mm_sub_ps(iz3,jz1);
216 dx32 = _mm_sub_ps(ix3,jx2);
217 dy32 = _mm_sub_ps(iy3,jy2);
218 dz32 = _mm_sub_ps(iz3,jz2);
219 dx33 = _mm_sub_ps(ix3,jx3);
220 dy33 = _mm_sub_ps(iy3,jy3);
221 dz33 = _mm_sub_ps(iz3,jz3);
223 /* Calculate squared distance and things based on it */
224 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
225 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
226 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
227 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
228 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
229 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
230 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
231 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
232 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
234 rinv11 = gmx_mm_invsqrt_ps(rsq11);
235 rinv12 = gmx_mm_invsqrt_ps(rsq12);
236 rinv13 = gmx_mm_invsqrt_ps(rsq13);
237 rinv21 = gmx_mm_invsqrt_ps(rsq21);
238 rinv22 = gmx_mm_invsqrt_ps(rsq22);
239 rinv23 = gmx_mm_invsqrt_ps(rsq23);
240 rinv31 = gmx_mm_invsqrt_ps(rsq31);
241 rinv32 = gmx_mm_invsqrt_ps(rsq32);
242 rinv33 = gmx_mm_invsqrt_ps(rsq33);
244 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
245 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
246 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
247 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
248 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
249 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
250 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
251 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
252 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
254 fjx1 = _mm_setzero_ps();
255 fjy1 = _mm_setzero_ps();
256 fjz1 = _mm_setzero_ps();
257 fjx2 = _mm_setzero_ps();
258 fjy2 = _mm_setzero_ps();
259 fjz2 = _mm_setzero_ps();
260 fjx3 = _mm_setzero_ps();
261 fjy3 = _mm_setzero_ps();
262 fjz3 = _mm_setzero_ps();
264 /**************************
265 * CALCULATE INTERACTIONS *
266 **************************/
268 /* COULOMB ELECTROSTATICS */
269 velec = _mm_mul_ps(qq11,rinv11);
270 felec = _mm_mul_ps(velec,rinvsq11);
272 /* Update potential sum for this i atom from the interaction with this j atom. */
273 velecsum = _mm_add_ps(velecsum,velec);
277 /* Calculate temporary vectorial force */
278 tx = _mm_mul_ps(fscal,dx11);
279 ty = _mm_mul_ps(fscal,dy11);
280 tz = _mm_mul_ps(fscal,dz11);
282 /* Update vectorial force */
283 fix1 = _mm_add_ps(fix1,tx);
284 fiy1 = _mm_add_ps(fiy1,ty);
285 fiz1 = _mm_add_ps(fiz1,tz);
287 fjx1 = _mm_add_ps(fjx1,tx);
288 fjy1 = _mm_add_ps(fjy1,ty);
289 fjz1 = _mm_add_ps(fjz1,tz);
291 /**************************
292 * CALCULATE INTERACTIONS *
293 **************************/
295 /* COULOMB ELECTROSTATICS */
296 velec = _mm_mul_ps(qq12,rinv12);
297 felec = _mm_mul_ps(velec,rinvsq12);
299 /* Update potential sum for this i atom from the interaction with this j atom. */
300 velecsum = _mm_add_ps(velecsum,velec);
304 /* Calculate temporary vectorial force */
305 tx = _mm_mul_ps(fscal,dx12);
306 ty = _mm_mul_ps(fscal,dy12);
307 tz = _mm_mul_ps(fscal,dz12);
309 /* Update vectorial force */
310 fix1 = _mm_add_ps(fix1,tx);
311 fiy1 = _mm_add_ps(fiy1,ty);
312 fiz1 = _mm_add_ps(fiz1,tz);
314 fjx2 = _mm_add_ps(fjx2,tx);
315 fjy2 = _mm_add_ps(fjy2,ty);
316 fjz2 = _mm_add_ps(fjz2,tz);
318 /**************************
319 * CALCULATE INTERACTIONS *
320 **************************/
322 /* COULOMB ELECTROSTATICS */
323 velec = _mm_mul_ps(qq13,rinv13);
324 felec = _mm_mul_ps(velec,rinvsq13);
326 /* Update potential sum for this i atom from the interaction with this j atom. */
327 velecsum = _mm_add_ps(velecsum,velec);
331 /* Calculate temporary vectorial force */
332 tx = _mm_mul_ps(fscal,dx13);
333 ty = _mm_mul_ps(fscal,dy13);
334 tz = _mm_mul_ps(fscal,dz13);
336 /* Update vectorial force */
337 fix1 = _mm_add_ps(fix1,tx);
338 fiy1 = _mm_add_ps(fiy1,ty);
339 fiz1 = _mm_add_ps(fiz1,tz);
341 fjx3 = _mm_add_ps(fjx3,tx);
342 fjy3 = _mm_add_ps(fjy3,ty);
343 fjz3 = _mm_add_ps(fjz3,tz);
345 /**************************
346 * CALCULATE INTERACTIONS *
347 **************************/
349 /* COULOMB ELECTROSTATICS */
350 velec = _mm_mul_ps(qq21,rinv21);
351 felec = _mm_mul_ps(velec,rinvsq21);
353 /* Update potential sum for this i atom from the interaction with this j atom. */
354 velecsum = _mm_add_ps(velecsum,velec);
358 /* Calculate temporary vectorial force */
359 tx = _mm_mul_ps(fscal,dx21);
360 ty = _mm_mul_ps(fscal,dy21);
361 tz = _mm_mul_ps(fscal,dz21);
363 /* Update vectorial force */
364 fix2 = _mm_add_ps(fix2,tx);
365 fiy2 = _mm_add_ps(fiy2,ty);
366 fiz2 = _mm_add_ps(fiz2,tz);
368 fjx1 = _mm_add_ps(fjx1,tx);
369 fjy1 = _mm_add_ps(fjy1,ty);
370 fjz1 = _mm_add_ps(fjz1,tz);
372 /**************************
373 * CALCULATE INTERACTIONS *
374 **************************/
376 /* COULOMB ELECTROSTATICS */
377 velec = _mm_mul_ps(qq22,rinv22);
378 felec = _mm_mul_ps(velec,rinvsq22);
380 /* Update potential sum for this i atom from the interaction with this j atom. */
381 velecsum = _mm_add_ps(velecsum,velec);
385 /* Calculate temporary vectorial force */
386 tx = _mm_mul_ps(fscal,dx22);
387 ty = _mm_mul_ps(fscal,dy22);
388 tz = _mm_mul_ps(fscal,dz22);
390 /* Update vectorial force */
391 fix2 = _mm_add_ps(fix2,tx);
392 fiy2 = _mm_add_ps(fiy2,ty);
393 fiz2 = _mm_add_ps(fiz2,tz);
395 fjx2 = _mm_add_ps(fjx2,tx);
396 fjy2 = _mm_add_ps(fjy2,ty);
397 fjz2 = _mm_add_ps(fjz2,tz);
399 /**************************
400 * CALCULATE INTERACTIONS *
401 **************************/
403 /* COULOMB ELECTROSTATICS */
404 velec = _mm_mul_ps(qq23,rinv23);
405 felec = _mm_mul_ps(velec,rinvsq23);
407 /* Update potential sum for this i atom from the interaction with this j atom. */
408 velecsum = _mm_add_ps(velecsum,velec);
412 /* Calculate temporary vectorial force */
413 tx = _mm_mul_ps(fscal,dx23);
414 ty = _mm_mul_ps(fscal,dy23);
415 tz = _mm_mul_ps(fscal,dz23);
417 /* Update vectorial force */
418 fix2 = _mm_add_ps(fix2,tx);
419 fiy2 = _mm_add_ps(fiy2,ty);
420 fiz2 = _mm_add_ps(fiz2,tz);
422 fjx3 = _mm_add_ps(fjx3,tx);
423 fjy3 = _mm_add_ps(fjy3,ty);
424 fjz3 = _mm_add_ps(fjz3,tz);
426 /**************************
427 * CALCULATE INTERACTIONS *
428 **************************/
430 /* COULOMB ELECTROSTATICS */
431 velec = _mm_mul_ps(qq31,rinv31);
432 felec = _mm_mul_ps(velec,rinvsq31);
434 /* Update potential sum for this i atom from the interaction with this j atom. */
435 velecsum = _mm_add_ps(velecsum,velec);
439 /* Calculate temporary vectorial force */
440 tx = _mm_mul_ps(fscal,dx31);
441 ty = _mm_mul_ps(fscal,dy31);
442 tz = _mm_mul_ps(fscal,dz31);
444 /* Update vectorial force */
445 fix3 = _mm_add_ps(fix3,tx);
446 fiy3 = _mm_add_ps(fiy3,ty);
447 fiz3 = _mm_add_ps(fiz3,tz);
449 fjx1 = _mm_add_ps(fjx1,tx);
450 fjy1 = _mm_add_ps(fjy1,ty);
451 fjz1 = _mm_add_ps(fjz1,tz);
453 /**************************
454 * CALCULATE INTERACTIONS *
455 **************************/
457 /* COULOMB ELECTROSTATICS */
458 velec = _mm_mul_ps(qq32,rinv32);
459 felec = _mm_mul_ps(velec,rinvsq32);
461 /* Update potential sum for this i atom from the interaction with this j atom. */
462 velecsum = _mm_add_ps(velecsum,velec);
466 /* Calculate temporary vectorial force */
467 tx = _mm_mul_ps(fscal,dx32);
468 ty = _mm_mul_ps(fscal,dy32);
469 tz = _mm_mul_ps(fscal,dz32);
471 /* Update vectorial force */
472 fix3 = _mm_add_ps(fix3,tx);
473 fiy3 = _mm_add_ps(fiy3,ty);
474 fiz3 = _mm_add_ps(fiz3,tz);
476 fjx2 = _mm_add_ps(fjx2,tx);
477 fjy2 = _mm_add_ps(fjy2,ty);
478 fjz2 = _mm_add_ps(fjz2,tz);
480 /**************************
481 * CALCULATE INTERACTIONS *
482 **************************/
484 /* COULOMB ELECTROSTATICS */
485 velec = _mm_mul_ps(qq33,rinv33);
486 felec = _mm_mul_ps(velec,rinvsq33);
488 /* Update potential sum for this i atom from the interaction with this j atom. */
489 velecsum = _mm_add_ps(velecsum,velec);
493 /* Calculate temporary vectorial force */
494 tx = _mm_mul_ps(fscal,dx33);
495 ty = _mm_mul_ps(fscal,dy33);
496 tz = _mm_mul_ps(fscal,dz33);
498 /* Update vectorial force */
499 fix3 = _mm_add_ps(fix3,tx);
500 fiy3 = _mm_add_ps(fiy3,ty);
501 fiz3 = _mm_add_ps(fiz3,tz);
503 fjx3 = _mm_add_ps(fjx3,tx);
504 fjy3 = _mm_add_ps(fjy3,ty);
505 fjz3 = _mm_add_ps(fjz3,tz);
507 fjptrA = f+j_coord_offsetA;
508 fjptrB = f+j_coord_offsetB;
509 fjptrC = f+j_coord_offsetC;
510 fjptrD = f+j_coord_offsetD;
512 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
513 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
515 /* Inner loop uses 252 flops */
521 /* Get j neighbor index, and coordinate index */
522 jnrlistA = jjnr[jidx];
523 jnrlistB = jjnr[jidx+1];
524 jnrlistC = jjnr[jidx+2];
525 jnrlistD = jjnr[jidx+3];
526 /* Sign of each element will be negative for non-real atoms.
527 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
528 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
530 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
531 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
532 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
533 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
534 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
535 j_coord_offsetA = DIM*jnrA;
536 j_coord_offsetB = DIM*jnrB;
537 j_coord_offsetC = DIM*jnrC;
538 j_coord_offsetD = DIM*jnrD;
540 /* load j atom coordinates */
541 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
542 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
543 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
545 /* Calculate displacement vector */
546 dx11 = _mm_sub_ps(ix1,jx1);
547 dy11 = _mm_sub_ps(iy1,jy1);
548 dz11 = _mm_sub_ps(iz1,jz1);
549 dx12 = _mm_sub_ps(ix1,jx2);
550 dy12 = _mm_sub_ps(iy1,jy2);
551 dz12 = _mm_sub_ps(iz1,jz2);
552 dx13 = _mm_sub_ps(ix1,jx3);
553 dy13 = _mm_sub_ps(iy1,jy3);
554 dz13 = _mm_sub_ps(iz1,jz3);
555 dx21 = _mm_sub_ps(ix2,jx1);
556 dy21 = _mm_sub_ps(iy2,jy1);
557 dz21 = _mm_sub_ps(iz2,jz1);
558 dx22 = _mm_sub_ps(ix2,jx2);
559 dy22 = _mm_sub_ps(iy2,jy2);
560 dz22 = _mm_sub_ps(iz2,jz2);
561 dx23 = _mm_sub_ps(ix2,jx3);
562 dy23 = _mm_sub_ps(iy2,jy3);
563 dz23 = _mm_sub_ps(iz2,jz3);
564 dx31 = _mm_sub_ps(ix3,jx1);
565 dy31 = _mm_sub_ps(iy3,jy1);
566 dz31 = _mm_sub_ps(iz3,jz1);
567 dx32 = _mm_sub_ps(ix3,jx2);
568 dy32 = _mm_sub_ps(iy3,jy2);
569 dz32 = _mm_sub_ps(iz3,jz2);
570 dx33 = _mm_sub_ps(ix3,jx3);
571 dy33 = _mm_sub_ps(iy3,jy3);
572 dz33 = _mm_sub_ps(iz3,jz3);
574 /* Calculate squared distance and things based on it */
575 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
576 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
577 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
578 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
579 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
580 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
581 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
582 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
583 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
585 rinv11 = gmx_mm_invsqrt_ps(rsq11);
586 rinv12 = gmx_mm_invsqrt_ps(rsq12);
587 rinv13 = gmx_mm_invsqrt_ps(rsq13);
588 rinv21 = gmx_mm_invsqrt_ps(rsq21);
589 rinv22 = gmx_mm_invsqrt_ps(rsq22);
590 rinv23 = gmx_mm_invsqrt_ps(rsq23);
591 rinv31 = gmx_mm_invsqrt_ps(rsq31);
592 rinv32 = gmx_mm_invsqrt_ps(rsq32);
593 rinv33 = gmx_mm_invsqrt_ps(rsq33);
595 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
596 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
597 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
598 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
599 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
600 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
601 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
602 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
603 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
605 fjx1 = _mm_setzero_ps();
606 fjy1 = _mm_setzero_ps();
607 fjz1 = _mm_setzero_ps();
608 fjx2 = _mm_setzero_ps();
609 fjy2 = _mm_setzero_ps();
610 fjz2 = _mm_setzero_ps();
611 fjx3 = _mm_setzero_ps();
612 fjy3 = _mm_setzero_ps();
613 fjz3 = _mm_setzero_ps();
615 /**************************
616 * CALCULATE INTERACTIONS *
617 **************************/
619 /* COULOMB ELECTROSTATICS */
620 velec = _mm_mul_ps(qq11,rinv11);
621 felec = _mm_mul_ps(velec,rinvsq11);
623 /* Update potential sum for this i atom from the interaction with this j atom. */
624 velec = _mm_andnot_ps(dummy_mask,velec);
625 velecsum = _mm_add_ps(velecsum,velec);
629 fscal = _mm_andnot_ps(dummy_mask,fscal);
631 /* Calculate temporary vectorial force */
632 tx = _mm_mul_ps(fscal,dx11);
633 ty = _mm_mul_ps(fscal,dy11);
634 tz = _mm_mul_ps(fscal,dz11);
636 /* Update vectorial force */
637 fix1 = _mm_add_ps(fix1,tx);
638 fiy1 = _mm_add_ps(fiy1,ty);
639 fiz1 = _mm_add_ps(fiz1,tz);
641 fjx1 = _mm_add_ps(fjx1,tx);
642 fjy1 = _mm_add_ps(fjy1,ty);
643 fjz1 = _mm_add_ps(fjz1,tz);
645 /**************************
646 * CALCULATE INTERACTIONS *
647 **************************/
649 /* COULOMB ELECTROSTATICS */
650 velec = _mm_mul_ps(qq12,rinv12);
651 felec = _mm_mul_ps(velec,rinvsq12);
653 /* Update potential sum for this i atom from the interaction with this j atom. */
654 velec = _mm_andnot_ps(dummy_mask,velec);
655 velecsum = _mm_add_ps(velecsum,velec);
659 fscal = _mm_andnot_ps(dummy_mask,fscal);
661 /* Calculate temporary vectorial force */
662 tx = _mm_mul_ps(fscal,dx12);
663 ty = _mm_mul_ps(fscal,dy12);
664 tz = _mm_mul_ps(fscal,dz12);
666 /* Update vectorial force */
667 fix1 = _mm_add_ps(fix1,tx);
668 fiy1 = _mm_add_ps(fiy1,ty);
669 fiz1 = _mm_add_ps(fiz1,tz);
671 fjx2 = _mm_add_ps(fjx2,tx);
672 fjy2 = _mm_add_ps(fjy2,ty);
673 fjz2 = _mm_add_ps(fjz2,tz);
675 /**************************
676 * CALCULATE INTERACTIONS *
677 **************************/
679 /* COULOMB ELECTROSTATICS */
680 velec = _mm_mul_ps(qq13,rinv13);
681 felec = _mm_mul_ps(velec,rinvsq13);
683 /* Update potential sum for this i atom from the interaction with this j atom. */
684 velec = _mm_andnot_ps(dummy_mask,velec);
685 velecsum = _mm_add_ps(velecsum,velec);
689 fscal = _mm_andnot_ps(dummy_mask,fscal);
691 /* Calculate temporary vectorial force */
692 tx = _mm_mul_ps(fscal,dx13);
693 ty = _mm_mul_ps(fscal,dy13);
694 tz = _mm_mul_ps(fscal,dz13);
696 /* Update vectorial force */
697 fix1 = _mm_add_ps(fix1,tx);
698 fiy1 = _mm_add_ps(fiy1,ty);
699 fiz1 = _mm_add_ps(fiz1,tz);
701 fjx3 = _mm_add_ps(fjx3,tx);
702 fjy3 = _mm_add_ps(fjy3,ty);
703 fjz3 = _mm_add_ps(fjz3,tz);
705 /**************************
706 * CALCULATE INTERACTIONS *
707 **************************/
709 /* COULOMB ELECTROSTATICS */
710 velec = _mm_mul_ps(qq21,rinv21);
711 felec = _mm_mul_ps(velec,rinvsq21);
713 /* Update potential sum for this i atom from the interaction with this j atom. */
714 velec = _mm_andnot_ps(dummy_mask,velec);
715 velecsum = _mm_add_ps(velecsum,velec);
719 fscal = _mm_andnot_ps(dummy_mask,fscal);
721 /* Calculate temporary vectorial force */
722 tx = _mm_mul_ps(fscal,dx21);
723 ty = _mm_mul_ps(fscal,dy21);
724 tz = _mm_mul_ps(fscal,dz21);
726 /* Update vectorial force */
727 fix2 = _mm_add_ps(fix2,tx);
728 fiy2 = _mm_add_ps(fiy2,ty);
729 fiz2 = _mm_add_ps(fiz2,tz);
731 fjx1 = _mm_add_ps(fjx1,tx);
732 fjy1 = _mm_add_ps(fjy1,ty);
733 fjz1 = _mm_add_ps(fjz1,tz);
735 /**************************
736 * CALCULATE INTERACTIONS *
737 **************************/
739 /* COULOMB ELECTROSTATICS */
740 velec = _mm_mul_ps(qq22,rinv22);
741 felec = _mm_mul_ps(velec,rinvsq22);
743 /* Update potential sum for this i atom from the interaction with this j atom. */
744 velec = _mm_andnot_ps(dummy_mask,velec);
745 velecsum = _mm_add_ps(velecsum,velec);
749 fscal = _mm_andnot_ps(dummy_mask,fscal);
751 /* Calculate temporary vectorial force */
752 tx = _mm_mul_ps(fscal,dx22);
753 ty = _mm_mul_ps(fscal,dy22);
754 tz = _mm_mul_ps(fscal,dz22);
756 /* Update vectorial force */
757 fix2 = _mm_add_ps(fix2,tx);
758 fiy2 = _mm_add_ps(fiy2,ty);
759 fiz2 = _mm_add_ps(fiz2,tz);
761 fjx2 = _mm_add_ps(fjx2,tx);
762 fjy2 = _mm_add_ps(fjy2,ty);
763 fjz2 = _mm_add_ps(fjz2,tz);
765 /**************************
766 * CALCULATE INTERACTIONS *
767 **************************/
769 /* COULOMB ELECTROSTATICS */
770 velec = _mm_mul_ps(qq23,rinv23);
771 felec = _mm_mul_ps(velec,rinvsq23);
773 /* Update potential sum for this i atom from the interaction with this j atom. */
774 velec = _mm_andnot_ps(dummy_mask,velec);
775 velecsum = _mm_add_ps(velecsum,velec);
779 fscal = _mm_andnot_ps(dummy_mask,fscal);
781 /* Calculate temporary vectorial force */
782 tx = _mm_mul_ps(fscal,dx23);
783 ty = _mm_mul_ps(fscal,dy23);
784 tz = _mm_mul_ps(fscal,dz23);
786 /* Update vectorial force */
787 fix2 = _mm_add_ps(fix2,tx);
788 fiy2 = _mm_add_ps(fiy2,ty);
789 fiz2 = _mm_add_ps(fiz2,tz);
791 fjx3 = _mm_add_ps(fjx3,tx);
792 fjy3 = _mm_add_ps(fjy3,ty);
793 fjz3 = _mm_add_ps(fjz3,tz);
795 /**************************
796 * CALCULATE INTERACTIONS *
797 **************************/
799 /* COULOMB ELECTROSTATICS */
800 velec = _mm_mul_ps(qq31,rinv31);
801 felec = _mm_mul_ps(velec,rinvsq31);
803 /* Update potential sum for this i atom from the interaction with this j atom. */
804 velec = _mm_andnot_ps(dummy_mask,velec);
805 velecsum = _mm_add_ps(velecsum,velec);
809 fscal = _mm_andnot_ps(dummy_mask,fscal);
811 /* Calculate temporary vectorial force */
812 tx = _mm_mul_ps(fscal,dx31);
813 ty = _mm_mul_ps(fscal,dy31);
814 tz = _mm_mul_ps(fscal,dz31);
816 /* Update vectorial force */
817 fix3 = _mm_add_ps(fix3,tx);
818 fiy3 = _mm_add_ps(fiy3,ty);
819 fiz3 = _mm_add_ps(fiz3,tz);
821 fjx1 = _mm_add_ps(fjx1,tx);
822 fjy1 = _mm_add_ps(fjy1,ty);
823 fjz1 = _mm_add_ps(fjz1,tz);
825 /**************************
826 * CALCULATE INTERACTIONS *
827 **************************/
829 /* COULOMB ELECTROSTATICS */
830 velec = _mm_mul_ps(qq32,rinv32);
831 felec = _mm_mul_ps(velec,rinvsq32);
833 /* Update potential sum for this i atom from the interaction with this j atom. */
834 velec = _mm_andnot_ps(dummy_mask,velec);
835 velecsum = _mm_add_ps(velecsum,velec);
839 fscal = _mm_andnot_ps(dummy_mask,fscal);
841 /* Calculate temporary vectorial force */
842 tx = _mm_mul_ps(fscal,dx32);
843 ty = _mm_mul_ps(fscal,dy32);
844 tz = _mm_mul_ps(fscal,dz32);
846 /* Update vectorial force */
847 fix3 = _mm_add_ps(fix3,tx);
848 fiy3 = _mm_add_ps(fiy3,ty);
849 fiz3 = _mm_add_ps(fiz3,tz);
851 fjx2 = _mm_add_ps(fjx2,tx);
852 fjy2 = _mm_add_ps(fjy2,ty);
853 fjz2 = _mm_add_ps(fjz2,tz);
855 /**************************
856 * CALCULATE INTERACTIONS *
857 **************************/
859 /* COULOMB ELECTROSTATICS */
860 velec = _mm_mul_ps(qq33,rinv33);
861 felec = _mm_mul_ps(velec,rinvsq33);
863 /* Update potential sum for this i atom from the interaction with this j atom. */
864 velec = _mm_andnot_ps(dummy_mask,velec);
865 velecsum = _mm_add_ps(velecsum,velec);
869 fscal = _mm_andnot_ps(dummy_mask,fscal);
871 /* Calculate temporary vectorial force */
872 tx = _mm_mul_ps(fscal,dx33);
873 ty = _mm_mul_ps(fscal,dy33);
874 tz = _mm_mul_ps(fscal,dz33);
876 /* Update vectorial force */
877 fix3 = _mm_add_ps(fix3,tx);
878 fiy3 = _mm_add_ps(fiy3,ty);
879 fiz3 = _mm_add_ps(fiz3,tz);
881 fjx3 = _mm_add_ps(fjx3,tx);
882 fjy3 = _mm_add_ps(fjy3,ty);
883 fjz3 = _mm_add_ps(fjz3,tz);
885 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
886 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
887 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
888 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
890 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
891 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
893 /* Inner loop uses 252 flops */
896 /* End of innermost loop */
898 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
899 f+i_coord_offset+DIM,fshift+i_shift_offset);
902 /* Update potential energies */
903 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
905 /* Increment number of inner iterations */
906 inneriter += j_index_end - j_index_start;
908 /* Outer loop uses 19 flops */
911 /* Increment number of outer iterations */
914 /* Update outer/inner flops */
916 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*252);
919 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_sse4_1_single
920 * Electrostatics interaction: Coulomb
921 * VdW interaction: None
922 * Geometry: Water4-Water4
923 * Calculate force/pot: Force
926 nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_sse4_1_single
927 (t_nblist * gmx_restrict nlist,
928 rvec * gmx_restrict xx,
929 rvec * gmx_restrict ff,
930 t_forcerec * gmx_restrict fr,
931 t_mdatoms * gmx_restrict mdatoms,
932 nb_kernel_data_t * gmx_restrict kernel_data,
933 t_nrnb * gmx_restrict nrnb)
935 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
936 * just 0 for non-waters.
937 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
938 * jnr indices corresponding to data put in the four positions in the SIMD register.
940 int i_shift_offset,i_coord_offset,outeriter,inneriter;
941 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
942 int jnrA,jnrB,jnrC,jnrD;
943 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
944 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
945 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
947 real *shiftvec,*fshift,*x,*f;
948 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
950 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
952 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
954 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
956 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
957 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
958 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
959 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
960 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
961 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
962 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
963 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
964 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
965 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
966 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
967 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
968 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
969 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
970 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
971 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
972 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
974 __m128 dummy_mask,cutoff_mask;
975 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
976 __m128 one = _mm_set1_ps(1.0);
977 __m128 two = _mm_set1_ps(2.0);
983 jindex = nlist->jindex;
985 shiftidx = nlist->shift;
987 shiftvec = fr->shift_vec[0];
988 fshift = fr->fshift[0];
989 facel = _mm_set1_ps(fr->epsfac);
990 charge = mdatoms->chargeA;
992 /* Setup water-specific parameters */
993 inr = nlist->iinr[0];
994 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
995 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
996 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
998 jq1 = _mm_set1_ps(charge[inr+1]);
999 jq2 = _mm_set1_ps(charge[inr+2]);
1000 jq3 = _mm_set1_ps(charge[inr+3]);
1001 qq11 = _mm_mul_ps(iq1,jq1);
1002 qq12 = _mm_mul_ps(iq1,jq2);
1003 qq13 = _mm_mul_ps(iq1,jq3);
1004 qq21 = _mm_mul_ps(iq2,jq1);
1005 qq22 = _mm_mul_ps(iq2,jq2);
1006 qq23 = _mm_mul_ps(iq2,jq3);
1007 qq31 = _mm_mul_ps(iq3,jq1);
1008 qq32 = _mm_mul_ps(iq3,jq2);
1009 qq33 = _mm_mul_ps(iq3,jq3);
1011 /* Avoid stupid compiler warnings */
1012 jnrA = jnrB = jnrC = jnrD = 0;
1013 j_coord_offsetA = 0;
1014 j_coord_offsetB = 0;
1015 j_coord_offsetC = 0;
1016 j_coord_offsetD = 0;
1021 for(iidx=0;iidx<4*DIM;iidx++)
1023 scratch[iidx] = 0.0;
1026 /* Start outer loop over neighborlists */
1027 for(iidx=0; iidx<nri; iidx++)
1029 /* Load shift vector for this list */
1030 i_shift_offset = DIM*shiftidx[iidx];
1032 /* Load limits for loop over neighbors */
1033 j_index_start = jindex[iidx];
1034 j_index_end = jindex[iidx+1];
1036 /* Get outer coordinate index */
1038 i_coord_offset = DIM*inr;
1040 /* Load i particle coords and add shift vector */
1041 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1042 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1044 fix1 = _mm_setzero_ps();
1045 fiy1 = _mm_setzero_ps();
1046 fiz1 = _mm_setzero_ps();
1047 fix2 = _mm_setzero_ps();
1048 fiy2 = _mm_setzero_ps();
1049 fiz2 = _mm_setzero_ps();
1050 fix3 = _mm_setzero_ps();
1051 fiy3 = _mm_setzero_ps();
1052 fiz3 = _mm_setzero_ps();
1054 /* Start inner kernel loop */
1055 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1058 /* Get j neighbor index, and coordinate index */
1060 jnrB = jjnr[jidx+1];
1061 jnrC = jjnr[jidx+2];
1062 jnrD = jjnr[jidx+3];
1063 j_coord_offsetA = DIM*jnrA;
1064 j_coord_offsetB = DIM*jnrB;
1065 j_coord_offsetC = DIM*jnrC;
1066 j_coord_offsetD = DIM*jnrD;
1068 /* load j atom coordinates */
1069 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1070 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1071 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1073 /* Calculate displacement vector */
1074 dx11 = _mm_sub_ps(ix1,jx1);
1075 dy11 = _mm_sub_ps(iy1,jy1);
1076 dz11 = _mm_sub_ps(iz1,jz1);
1077 dx12 = _mm_sub_ps(ix1,jx2);
1078 dy12 = _mm_sub_ps(iy1,jy2);
1079 dz12 = _mm_sub_ps(iz1,jz2);
1080 dx13 = _mm_sub_ps(ix1,jx3);
1081 dy13 = _mm_sub_ps(iy1,jy3);
1082 dz13 = _mm_sub_ps(iz1,jz3);
1083 dx21 = _mm_sub_ps(ix2,jx1);
1084 dy21 = _mm_sub_ps(iy2,jy1);
1085 dz21 = _mm_sub_ps(iz2,jz1);
1086 dx22 = _mm_sub_ps(ix2,jx2);
1087 dy22 = _mm_sub_ps(iy2,jy2);
1088 dz22 = _mm_sub_ps(iz2,jz2);
1089 dx23 = _mm_sub_ps(ix2,jx3);
1090 dy23 = _mm_sub_ps(iy2,jy3);
1091 dz23 = _mm_sub_ps(iz2,jz3);
1092 dx31 = _mm_sub_ps(ix3,jx1);
1093 dy31 = _mm_sub_ps(iy3,jy1);
1094 dz31 = _mm_sub_ps(iz3,jz1);
1095 dx32 = _mm_sub_ps(ix3,jx2);
1096 dy32 = _mm_sub_ps(iy3,jy2);
1097 dz32 = _mm_sub_ps(iz3,jz2);
1098 dx33 = _mm_sub_ps(ix3,jx3);
1099 dy33 = _mm_sub_ps(iy3,jy3);
1100 dz33 = _mm_sub_ps(iz3,jz3);
1102 /* Calculate squared distance and things based on it */
1103 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1104 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1105 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1106 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1107 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1108 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1109 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1110 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1111 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1113 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1114 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1115 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1116 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1117 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1118 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1119 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1120 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1121 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1123 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1124 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1125 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1126 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1127 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1128 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1129 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1130 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1131 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1133 fjx1 = _mm_setzero_ps();
1134 fjy1 = _mm_setzero_ps();
1135 fjz1 = _mm_setzero_ps();
1136 fjx2 = _mm_setzero_ps();
1137 fjy2 = _mm_setzero_ps();
1138 fjz2 = _mm_setzero_ps();
1139 fjx3 = _mm_setzero_ps();
1140 fjy3 = _mm_setzero_ps();
1141 fjz3 = _mm_setzero_ps();
1143 /**************************
1144 * CALCULATE INTERACTIONS *
1145 **************************/
1147 /* COULOMB ELECTROSTATICS */
1148 velec = _mm_mul_ps(qq11,rinv11);
1149 felec = _mm_mul_ps(velec,rinvsq11);
1153 /* Calculate temporary vectorial force */
1154 tx = _mm_mul_ps(fscal,dx11);
1155 ty = _mm_mul_ps(fscal,dy11);
1156 tz = _mm_mul_ps(fscal,dz11);
1158 /* Update vectorial force */
1159 fix1 = _mm_add_ps(fix1,tx);
1160 fiy1 = _mm_add_ps(fiy1,ty);
1161 fiz1 = _mm_add_ps(fiz1,tz);
1163 fjx1 = _mm_add_ps(fjx1,tx);
1164 fjy1 = _mm_add_ps(fjy1,ty);
1165 fjz1 = _mm_add_ps(fjz1,tz);
1167 /**************************
1168 * CALCULATE INTERACTIONS *
1169 **************************/
1171 /* COULOMB ELECTROSTATICS */
1172 velec = _mm_mul_ps(qq12,rinv12);
1173 felec = _mm_mul_ps(velec,rinvsq12);
1177 /* Calculate temporary vectorial force */
1178 tx = _mm_mul_ps(fscal,dx12);
1179 ty = _mm_mul_ps(fscal,dy12);
1180 tz = _mm_mul_ps(fscal,dz12);
1182 /* Update vectorial force */
1183 fix1 = _mm_add_ps(fix1,tx);
1184 fiy1 = _mm_add_ps(fiy1,ty);
1185 fiz1 = _mm_add_ps(fiz1,tz);
1187 fjx2 = _mm_add_ps(fjx2,tx);
1188 fjy2 = _mm_add_ps(fjy2,ty);
1189 fjz2 = _mm_add_ps(fjz2,tz);
1191 /**************************
1192 * CALCULATE INTERACTIONS *
1193 **************************/
1195 /* COULOMB ELECTROSTATICS */
1196 velec = _mm_mul_ps(qq13,rinv13);
1197 felec = _mm_mul_ps(velec,rinvsq13);
1201 /* Calculate temporary vectorial force */
1202 tx = _mm_mul_ps(fscal,dx13);
1203 ty = _mm_mul_ps(fscal,dy13);
1204 tz = _mm_mul_ps(fscal,dz13);
1206 /* Update vectorial force */
1207 fix1 = _mm_add_ps(fix1,tx);
1208 fiy1 = _mm_add_ps(fiy1,ty);
1209 fiz1 = _mm_add_ps(fiz1,tz);
1211 fjx3 = _mm_add_ps(fjx3,tx);
1212 fjy3 = _mm_add_ps(fjy3,ty);
1213 fjz3 = _mm_add_ps(fjz3,tz);
1215 /**************************
1216 * CALCULATE INTERACTIONS *
1217 **************************/
1219 /* COULOMB ELECTROSTATICS */
1220 velec = _mm_mul_ps(qq21,rinv21);
1221 felec = _mm_mul_ps(velec,rinvsq21);
1225 /* Calculate temporary vectorial force */
1226 tx = _mm_mul_ps(fscal,dx21);
1227 ty = _mm_mul_ps(fscal,dy21);
1228 tz = _mm_mul_ps(fscal,dz21);
1230 /* Update vectorial force */
1231 fix2 = _mm_add_ps(fix2,tx);
1232 fiy2 = _mm_add_ps(fiy2,ty);
1233 fiz2 = _mm_add_ps(fiz2,tz);
1235 fjx1 = _mm_add_ps(fjx1,tx);
1236 fjy1 = _mm_add_ps(fjy1,ty);
1237 fjz1 = _mm_add_ps(fjz1,tz);
1239 /**************************
1240 * CALCULATE INTERACTIONS *
1241 **************************/
1243 /* COULOMB ELECTROSTATICS */
1244 velec = _mm_mul_ps(qq22,rinv22);
1245 felec = _mm_mul_ps(velec,rinvsq22);
1249 /* Calculate temporary vectorial force */
1250 tx = _mm_mul_ps(fscal,dx22);
1251 ty = _mm_mul_ps(fscal,dy22);
1252 tz = _mm_mul_ps(fscal,dz22);
1254 /* Update vectorial force */
1255 fix2 = _mm_add_ps(fix2,tx);
1256 fiy2 = _mm_add_ps(fiy2,ty);
1257 fiz2 = _mm_add_ps(fiz2,tz);
1259 fjx2 = _mm_add_ps(fjx2,tx);
1260 fjy2 = _mm_add_ps(fjy2,ty);
1261 fjz2 = _mm_add_ps(fjz2,tz);
1263 /**************************
1264 * CALCULATE INTERACTIONS *
1265 **************************/
1267 /* COULOMB ELECTROSTATICS */
1268 velec = _mm_mul_ps(qq23,rinv23);
1269 felec = _mm_mul_ps(velec,rinvsq23);
1273 /* Calculate temporary vectorial force */
1274 tx = _mm_mul_ps(fscal,dx23);
1275 ty = _mm_mul_ps(fscal,dy23);
1276 tz = _mm_mul_ps(fscal,dz23);
1278 /* Update vectorial force */
1279 fix2 = _mm_add_ps(fix2,tx);
1280 fiy2 = _mm_add_ps(fiy2,ty);
1281 fiz2 = _mm_add_ps(fiz2,tz);
1283 fjx3 = _mm_add_ps(fjx3,tx);
1284 fjy3 = _mm_add_ps(fjy3,ty);
1285 fjz3 = _mm_add_ps(fjz3,tz);
1287 /**************************
1288 * CALCULATE INTERACTIONS *
1289 **************************/
1291 /* COULOMB ELECTROSTATICS */
1292 velec = _mm_mul_ps(qq31,rinv31);
1293 felec = _mm_mul_ps(velec,rinvsq31);
1297 /* Calculate temporary vectorial force */
1298 tx = _mm_mul_ps(fscal,dx31);
1299 ty = _mm_mul_ps(fscal,dy31);
1300 tz = _mm_mul_ps(fscal,dz31);
1302 /* Update vectorial force */
1303 fix3 = _mm_add_ps(fix3,tx);
1304 fiy3 = _mm_add_ps(fiy3,ty);
1305 fiz3 = _mm_add_ps(fiz3,tz);
1307 fjx1 = _mm_add_ps(fjx1,tx);
1308 fjy1 = _mm_add_ps(fjy1,ty);
1309 fjz1 = _mm_add_ps(fjz1,tz);
1311 /**************************
1312 * CALCULATE INTERACTIONS *
1313 **************************/
1315 /* COULOMB ELECTROSTATICS */
1316 velec = _mm_mul_ps(qq32,rinv32);
1317 felec = _mm_mul_ps(velec,rinvsq32);
1321 /* Calculate temporary vectorial force */
1322 tx = _mm_mul_ps(fscal,dx32);
1323 ty = _mm_mul_ps(fscal,dy32);
1324 tz = _mm_mul_ps(fscal,dz32);
1326 /* Update vectorial force */
1327 fix3 = _mm_add_ps(fix3,tx);
1328 fiy3 = _mm_add_ps(fiy3,ty);
1329 fiz3 = _mm_add_ps(fiz3,tz);
1331 fjx2 = _mm_add_ps(fjx2,tx);
1332 fjy2 = _mm_add_ps(fjy2,ty);
1333 fjz2 = _mm_add_ps(fjz2,tz);
1335 /**************************
1336 * CALCULATE INTERACTIONS *
1337 **************************/
1339 /* COULOMB ELECTROSTATICS */
1340 velec = _mm_mul_ps(qq33,rinv33);
1341 felec = _mm_mul_ps(velec,rinvsq33);
1345 /* Calculate temporary vectorial force */
1346 tx = _mm_mul_ps(fscal,dx33);
1347 ty = _mm_mul_ps(fscal,dy33);
1348 tz = _mm_mul_ps(fscal,dz33);
1350 /* Update vectorial force */
1351 fix3 = _mm_add_ps(fix3,tx);
1352 fiy3 = _mm_add_ps(fiy3,ty);
1353 fiz3 = _mm_add_ps(fiz3,tz);
1355 fjx3 = _mm_add_ps(fjx3,tx);
1356 fjy3 = _mm_add_ps(fjy3,ty);
1357 fjz3 = _mm_add_ps(fjz3,tz);
1359 fjptrA = f+j_coord_offsetA;
1360 fjptrB = f+j_coord_offsetB;
1361 fjptrC = f+j_coord_offsetC;
1362 fjptrD = f+j_coord_offsetD;
1364 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1365 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1367 /* Inner loop uses 243 flops */
1370 if(jidx<j_index_end)
1373 /* Get j neighbor index, and coordinate index */
1374 jnrlistA = jjnr[jidx];
1375 jnrlistB = jjnr[jidx+1];
1376 jnrlistC = jjnr[jidx+2];
1377 jnrlistD = jjnr[jidx+3];
1378 /* Sign of each element will be negative for non-real atoms.
1379 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1380 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1382 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1383 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1384 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1385 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1386 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1387 j_coord_offsetA = DIM*jnrA;
1388 j_coord_offsetB = DIM*jnrB;
1389 j_coord_offsetC = DIM*jnrC;
1390 j_coord_offsetD = DIM*jnrD;
1392 /* load j atom coordinates */
1393 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1394 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1395 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1397 /* Calculate displacement vector */
1398 dx11 = _mm_sub_ps(ix1,jx1);
1399 dy11 = _mm_sub_ps(iy1,jy1);
1400 dz11 = _mm_sub_ps(iz1,jz1);
1401 dx12 = _mm_sub_ps(ix1,jx2);
1402 dy12 = _mm_sub_ps(iy1,jy2);
1403 dz12 = _mm_sub_ps(iz1,jz2);
1404 dx13 = _mm_sub_ps(ix1,jx3);
1405 dy13 = _mm_sub_ps(iy1,jy3);
1406 dz13 = _mm_sub_ps(iz1,jz3);
1407 dx21 = _mm_sub_ps(ix2,jx1);
1408 dy21 = _mm_sub_ps(iy2,jy1);
1409 dz21 = _mm_sub_ps(iz2,jz1);
1410 dx22 = _mm_sub_ps(ix2,jx2);
1411 dy22 = _mm_sub_ps(iy2,jy2);
1412 dz22 = _mm_sub_ps(iz2,jz2);
1413 dx23 = _mm_sub_ps(ix2,jx3);
1414 dy23 = _mm_sub_ps(iy2,jy3);
1415 dz23 = _mm_sub_ps(iz2,jz3);
1416 dx31 = _mm_sub_ps(ix3,jx1);
1417 dy31 = _mm_sub_ps(iy3,jy1);
1418 dz31 = _mm_sub_ps(iz3,jz1);
1419 dx32 = _mm_sub_ps(ix3,jx2);
1420 dy32 = _mm_sub_ps(iy3,jy2);
1421 dz32 = _mm_sub_ps(iz3,jz2);
1422 dx33 = _mm_sub_ps(ix3,jx3);
1423 dy33 = _mm_sub_ps(iy3,jy3);
1424 dz33 = _mm_sub_ps(iz3,jz3);
1426 /* Calculate squared distance and things based on it */
1427 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1428 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1429 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1430 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1431 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1432 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1433 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1434 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1435 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1437 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1438 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1439 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1440 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1441 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1442 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1443 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1444 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1445 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1447 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1448 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1449 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1450 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1451 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1452 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1453 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1454 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1455 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1457 fjx1 = _mm_setzero_ps();
1458 fjy1 = _mm_setzero_ps();
1459 fjz1 = _mm_setzero_ps();
1460 fjx2 = _mm_setzero_ps();
1461 fjy2 = _mm_setzero_ps();
1462 fjz2 = _mm_setzero_ps();
1463 fjx3 = _mm_setzero_ps();
1464 fjy3 = _mm_setzero_ps();
1465 fjz3 = _mm_setzero_ps();
1467 /**************************
1468 * CALCULATE INTERACTIONS *
1469 **************************/
1471 /* COULOMB ELECTROSTATICS */
1472 velec = _mm_mul_ps(qq11,rinv11);
1473 felec = _mm_mul_ps(velec,rinvsq11);
1477 fscal = _mm_andnot_ps(dummy_mask,fscal);
1479 /* Calculate temporary vectorial force */
1480 tx = _mm_mul_ps(fscal,dx11);
1481 ty = _mm_mul_ps(fscal,dy11);
1482 tz = _mm_mul_ps(fscal,dz11);
1484 /* Update vectorial force */
1485 fix1 = _mm_add_ps(fix1,tx);
1486 fiy1 = _mm_add_ps(fiy1,ty);
1487 fiz1 = _mm_add_ps(fiz1,tz);
1489 fjx1 = _mm_add_ps(fjx1,tx);
1490 fjy1 = _mm_add_ps(fjy1,ty);
1491 fjz1 = _mm_add_ps(fjz1,tz);
1493 /**************************
1494 * CALCULATE INTERACTIONS *
1495 **************************/
1497 /* COULOMB ELECTROSTATICS */
1498 velec = _mm_mul_ps(qq12,rinv12);
1499 felec = _mm_mul_ps(velec,rinvsq12);
1503 fscal = _mm_andnot_ps(dummy_mask,fscal);
1505 /* Calculate temporary vectorial force */
1506 tx = _mm_mul_ps(fscal,dx12);
1507 ty = _mm_mul_ps(fscal,dy12);
1508 tz = _mm_mul_ps(fscal,dz12);
1510 /* Update vectorial force */
1511 fix1 = _mm_add_ps(fix1,tx);
1512 fiy1 = _mm_add_ps(fiy1,ty);
1513 fiz1 = _mm_add_ps(fiz1,tz);
1515 fjx2 = _mm_add_ps(fjx2,tx);
1516 fjy2 = _mm_add_ps(fjy2,ty);
1517 fjz2 = _mm_add_ps(fjz2,tz);
1519 /**************************
1520 * CALCULATE INTERACTIONS *
1521 **************************/
1523 /* COULOMB ELECTROSTATICS */
1524 velec = _mm_mul_ps(qq13,rinv13);
1525 felec = _mm_mul_ps(velec,rinvsq13);
1529 fscal = _mm_andnot_ps(dummy_mask,fscal);
1531 /* Calculate temporary vectorial force */
1532 tx = _mm_mul_ps(fscal,dx13);
1533 ty = _mm_mul_ps(fscal,dy13);
1534 tz = _mm_mul_ps(fscal,dz13);
1536 /* Update vectorial force */
1537 fix1 = _mm_add_ps(fix1,tx);
1538 fiy1 = _mm_add_ps(fiy1,ty);
1539 fiz1 = _mm_add_ps(fiz1,tz);
1541 fjx3 = _mm_add_ps(fjx3,tx);
1542 fjy3 = _mm_add_ps(fjy3,ty);
1543 fjz3 = _mm_add_ps(fjz3,tz);
1545 /**************************
1546 * CALCULATE INTERACTIONS *
1547 **************************/
1549 /* COULOMB ELECTROSTATICS */
1550 velec = _mm_mul_ps(qq21,rinv21);
1551 felec = _mm_mul_ps(velec,rinvsq21);
1555 fscal = _mm_andnot_ps(dummy_mask,fscal);
1557 /* Calculate temporary vectorial force */
1558 tx = _mm_mul_ps(fscal,dx21);
1559 ty = _mm_mul_ps(fscal,dy21);
1560 tz = _mm_mul_ps(fscal,dz21);
1562 /* Update vectorial force */
1563 fix2 = _mm_add_ps(fix2,tx);
1564 fiy2 = _mm_add_ps(fiy2,ty);
1565 fiz2 = _mm_add_ps(fiz2,tz);
1567 fjx1 = _mm_add_ps(fjx1,tx);
1568 fjy1 = _mm_add_ps(fjy1,ty);
1569 fjz1 = _mm_add_ps(fjz1,tz);
1571 /**************************
1572 * CALCULATE INTERACTIONS *
1573 **************************/
1575 /* COULOMB ELECTROSTATICS */
1576 velec = _mm_mul_ps(qq22,rinv22);
1577 felec = _mm_mul_ps(velec,rinvsq22);
1581 fscal = _mm_andnot_ps(dummy_mask,fscal);
1583 /* Calculate temporary vectorial force */
1584 tx = _mm_mul_ps(fscal,dx22);
1585 ty = _mm_mul_ps(fscal,dy22);
1586 tz = _mm_mul_ps(fscal,dz22);
1588 /* Update vectorial force */
1589 fix2 = _mm_add_ps(fix2,tx);
1590 fiy2 = _mm_add_ps(fiy2,ty);
1591 fiz2 = _mm_add_ps(fiz2,tz);
1593 fjx2 = _mm_add_ps(fjx2,tx);
1594 fjy2 = _mm_add_ps(fjy2,ty);
1595 fjz2 = _mm_add_ps(fjz2,tz);
1597 /**************************
1598 * CALCULATE INTERACTIONS *
1599 **************************/
1601 /* COULOMB ELECTROSTATICS */
1602 velec = _mm_mul_ps(qq23,rinv23);
1603 felec = _mm_mul_ps(velec,rinvsq23);
1607 fscal = _mm_andnot_ps(dummy_mask,fscal);
1609 /* Calculate temporary vectorial force */
1610 tx = _mm_mul_ps(fscal,dx23);
1611 ty = _mm_mul_ps(fscal,dy23);
1612 tz = _mm_mul_ps(fscal,dz23);
1614 /* Update vectorial force */
1615 fix2 = _mm_add_ps(fix2,tx);
1616 fiy2 = _mm_add_ps(fiy2,ty);
1617 fiz2 = _mm_add_ps(fiz2,tz);
1619 fjx3 = _mm_add_ps(fjx3,tx);
1620 fjy3 = _mm_add_ps(fjy3,ty);
1621 fjz3 = _mm_add_ps(fjz3,tz);
1623 /**************************
1624 * CALCULATE INTERACTIONS *
1625 **************************/
1627 /* COULOMB ELECTROSTATICS */
1628 velec = _mm_mul_ps(qq31,rinv31);
1629 felec = _mm_mul_ps(velec,rinvsq31);
1633 fscal = _mm_andnot_ps(dummy_mask,fscal);
1635 /* Calculate temporary vectorial force */
1636 tx = _mm_mul_ps(fscal,dx31);
1637 ty = _mm_mul_ps(fscal,dy31);
1638 tz = _mm_mul_ps(fscal,dz31);
1640 /* Update vectorial force */
1641 fix3 = _mm_add_ps(fix3,tx);
1642 fiy3 = _mm_add_ps(fiy3,ty);
1643 fiz3 = _mm_add_ps(fiz3,tz);
1645 fjx1 = _mm_add_ps(fjx1,tx);
1646 fjy1 = _mm_add_ps(fjy1,ty);
1647 fjz1 = _mm_add_ps(fjz1,tz);
1649 /**************************
1650 * CALCULATE INTERACTIONS *
1651 **************************/
1653 /* COULOMB ELECTROSTATICS */
1654 velec = _mm_mul_ps(qq32,rinv32);
1655 felec = _mm_mul_ps(velec,rinvsq32);
1659 fscal = _mm_andnot_ps(dummy_mask,fscal);
1661 /* Calculate temporary vectorial force */
1662 tx = _mm_mul_ps(fscal,dx32);
1663 ty = _mm_mul_ps(fscal,dy32);
1664 tz = _mm_mul_ps(fscal,dz32);
1666 /* Update vectorial force */
1667 fix3 = _mm_add_ps(fix3,tx);
1668 fiy3 = _mm_add_ps(fiy3,ty);
1669 fiz3 = _mm_add_ps(fiz3,tz);
1671 fjx2 = _mm_add_ps(fjx2,tx);
1672 fjy2 = _mm_add_ps(fjy2,ty);
1673 fjz2 = _mm_add_ps(fjz2,tz);
1675 /**************************
1676 * CALCULATE INTERACTIONS *
1677 **************************/
1679 /* COULOMB ELECTROSTATICS */
1680 velec = _mm_mul_ps(qq33,rinv33);
1681 felec = _mm_mul_ps(velec,rinvsq33);
1685 fscal = _mm_andnot_ps(dummy_mask,fscal);
1687 /* Calculate temporary vectorial force */
1688 tx = _mm_mul_ps(fscal,dx33);
1689 ty = _mm_mul_ps(fscal,dy33);
1690 tz = _mm_mul_ps(fscal,dz33);
1692 /* Update vectorial force */
1693 fix3 = _mm_add_ps(fix3,tx);
1694 fiy3 = _mm_add_ps(fiy3,ty);
1695 fiz3 = _mm_add_ps(fiz3,tz);
1697 fjx3 = _mm_add_ps(fjx3,tx);
1698 fjy3 = _mm_add_ps(fjy3,ty);
1699 fjz3 = _mm_add_ps(fjz3,tz);
1701 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1702 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1703 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1704 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1706 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1707 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1709 /* Inner loop uses 243 flops */
1712 /* End of innermost loop */
1714 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1715 f+i_coord_offset+DIM,fshift+i_shift_offset);
1717 /* Increment number of inner iterations */
1718 inneriter += j_index_end - j_index_start;
1720 /* Outer loop uses 18 flops */
1723 /* Increment number of outer iterations */
1726 /* Update outer/inner flops */
1728 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*243);