2 * Note: this file was generated by the Gromacs avx_128_fma_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_avx_128_fma_single.h"
34 #include "kernelutil_x86_avx_128_fma_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW4W4_VF_avx_128_fma_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: None
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_VdwNone_GeomW4W4_VF_avx_128_fma_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 AVX_128, 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 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;
93 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
94 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
96 __m128 dummy_mask,cutoff_mask;
97 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
98 __m128 one = _mm_set1_ps(1.0);
99 __m128 two = _mm_set1_ps(2.0);
105 jindex = nlist->jindex;
107 shiftidx = nlist->shift;
109 shiftvec = fr->shift_vec[0];
110 fshift = fr->fshift[0];
111 facel = _mm_set1_ps(fr->epsfac);
112 charge = mdatoms->chargeA;
114 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
115 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
116 beta2 = _mm_mul_ps(beta,beta);
117 beta3 = _mm_mul_ps(beta,beta2);
118 ewtab = fr->ic->tabq_coul_FDV0;
119 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
120 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
122 /* Setup water-specific parameters */
123 inr = nlist->iinr[0];
124 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
125 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
126 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
128 jq1 = _mm_set1_ps(charge[inr+1]);
129 jq2 = _mm_set1_ps(charge[inr+2]);
130 jq3 = _mm_set1_ps(charge[inr+3]);
131 qq11 = _mm_mul_ps(iq1,jq1);
132 qq12 = _mm_mul_ps(iq1,jq2);
133 qq13 = _mm_mul_ps(iq1,jq3);
134 qq21 = _mm_mul_ps(iq2,jq1);
135 qq22 = _mm_mul_ps(iq2,jq2);
136 qq23 = _mm_mul_ps(iq2,jq3);
137 qq31 = _mm_mul_ps(iq3,jq1);
138 qq32 = _mm_mul_ps(iq3,jq2);
139 qq33 = _mm_mul_ps(iq3,jq3);
141 /* Avoid stupid compiler warnings */
142 jnrA = jnrB = jnrC = jnrD = 0;
151 for(iidx=0;iidx<4*DIM;iidx++)
156 /* Start outer loop over neighborlists */
157 for(iidx=0; iidx<nri; iidx++)
159 /* Load shift vector for this list */
160 i_shift_offset = DIM*shiftidx[iidx];
162 /* Load limits for loop over neighbors */
163 j_index_start = jindex[iidx];
164 j_index_end = jindex[iidx+1];
166 /* Get outer coordinate index */
168 i_coord_offset = DIM*inr;
170 /* Load i particle coords and add shift vector */
171 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
172 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
174 fix1 = _mm_setzero_ps();
175 fiy1 = _mm_setzero_ps();
176 fiz1 = _mm_setzero_ps();
177 fix2 = _mm_setzero_ps();
178 fiy2 = _mm_setzero_ps();
179 fiz2 = _mm_setzero_ps();
180 fix3 = _mm_setzero_ps();
181 fiy3 = _mm_setzero_ps();
182 fiz3 = _mm_setzero_ps();
184 /* Reset potential sums */
185 velecsum = _mm_setzero_ps();
187 /* Start inner kernel loop */
188 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
191 /* Get j neighbor index, and coordinate index */
196 j_coord_offsetA = DIM*jnrA;
197 j_coord_offsetB = DIM*jnrB;
198 j_coord_offsetC = DIM*jnrC;
199 j_coord_offsetD = DIM*jnrD;
201 /* load j atom coordinates */
202 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
203 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
204 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
206 /* Calculate displacement vector */
207 dx11 = _mm_sub_ps(ix1,jx1);
208 dy11 = _mm_sub_ps(iy1,jy1);
209 dz11 = _mm_sub_ps(iz1,jz1);
210 dx12 = _mm_sub_ps(ix1,jx2);
211 dy12 = _mm_sub_ps(iy1,jy2);
212 dz12 = _mm_sub_ps(iz1,jz2);
213 dx13 = _mm_sub_ps(ix1,jx3);
214 dy13 = _mm_sub_ps(iy1,jy3);
215 dz13 = _mm_sub_ps(iz1,jz3);
216 dx21 = _mm_sub_ps(ix2,jx1);
217 dy21 = _mm_sub_ps(iy2,jy1);
218 dz21 = _mm_sub_ps(iz2,jz1);
219 dx22 = _mm_sub_ps(ix2,jx2);
220 dy22 = _mm_sub_ps(iy2,jy2);
221 dz22 = _mm_sub_ps(iz2,jz2);
222 dx23 = _mm_sub_ps(ix2,jx3);
223 dy23 = _mm_sub_ps(iy2,jy3);
224 dz23 = _mm_sub_ps(iz2,jz3);
225 dx31 = _mm_sub_ps(ix3,jx1);
226 dy31 = _mm_sub_ps(iy3,jy1);
227 dz31 = _mm_sub_ps(iz3,jz1);
228 dx32 = _mm_sub_ps(ix3,jx2);
229 dy32 = _mm_sub_ps(iy3,jy2);
230 dz32 = _mm_sub_ps(iz3,jz2);
231 dx33 = _mm_sub_ps(ix3,jx3);
232 dy33 = _mm_sub_ps(iy3,jy3);
233 dz33 = _mm_sub_ps(iz3,jz3);
235 /* Calculate squared distance and things based on it */
236 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
237 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
238 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
239 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
240 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
241 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
242 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
243 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
244 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
246 rinv11 = gmx_mm_invsqrt_ps(rsq11);
247 rinv12 = gmx_mm_invsqrt_ps(rsq12);
248 rinv13 = gmx_mm_invsqrt_ps(rsq13);
249 rinv21 = gmx_mm_invsqrt_ps(rsq21);
250 rinv22 = gmx_mm_invsqrt_ps(rsq22);
251 rinv23 = gmx_mm_invsqrt_ps(rsq23);
252 rinv31 = gmx_mm_invsqrt_ps(rsq31);
253 rinv32 = gmx_mm_invsqrt_ps(rsq32);
254 rinv33 = gmx_mm_invsqrt_ps(rsq33);
256 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
257 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
258 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
259 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
260 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
261 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
262 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
263 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
264 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
266 fjx1 = _mm_setzero_ps();
267 fjy1 = _mm_setzero_ps();
268 fjz1 = _mm_setzero_ps();
269 fjx2 = _mm_setzero_ps();
270 fjy2 = _mm_setzero_ps();
271 fjz2 = _mm_setzero_ps();
272 fjx3 = _mm_setzero_ps();
273 fjy3 = _mm_setzero_ps();
274 fjz3 = _mm_setzero_ps();
276 /**************************
277 * CALCULATE INTERACTIONS *
278 **************************/
280 r11 = _mm_mul_ps(rsq11,rinv11);
282 /* EWALD ELECTROSTATICS */
284 /* Analytical PME correction */
285 zeta2 = _mm_mul_ps(beta2,rsq11);
286 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
287 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
288 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
289 felec = _mm_mul_ps(qq11,felec);
290 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
291 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
292 velec = _mm_mul_ps(qq11,velec);
294 /* Update potential sum for this i atom from the interaction with this j atom. */
295 velecsum = _mm_add_ps(velecsum,velec);
299 /* Update vectorial force */
300 fix1 = _mm_macc_ps(dx11,fscal,fix1);
301 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
302 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
304 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
305 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
306 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
308 /**************************
309 * CALCULATE INTERACTIONS *
310 **************************/
312 r12 = _mm_mul_ps(rsq12,rinv12);
314 /* EWALD ELECTROSTATICS */
316 /* Analytical PME correction */
317 zeta2 = _mm_mul_ps(beta2,rsq12);
318 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
319 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
320 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
321 felec = _mm_mul_ps(qq12,felec);
322 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
323 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
324 velec = _mm_mul_ps(qq12,velec);
326 /* Update potential sum for this i atom from the interaction with this j atom. */
327 velecsum = _mm_add_ps(velecsum,velec);
331 /* Update vectorial force */
332 fix1 = _mm_macc_ps(dx12,fscal,fix1);
333 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
334 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
336 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
337 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
338 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
340 /**************************
341 * CALCULATE INTERACTIONS *
342 **************************/
344 r13 = _mm_mul_ps(rsq13,rinv13);
346 /* EWALD ELECTROSTATICS */
348 /* Analytical PME correction */
349 zeta2 = _mm_mul_ps(beta2,rsq13);
350 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
351 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
352 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
353 felec = _mm_mul_ps(qq13,felec);
354 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
355 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
356 velec = _mm_mul_ps(qq13,velec);
358 /* Update potential sum for this i atom from the interaction with this j atom. */
359 velecsum = _mm_add_ps(velecsum,velec);
363 /* Update vectorial force */
364 fix1 = _mm_macc_ps(dx13,fscal,fix1);
365 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
366 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
368 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
369 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
370 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
372 /**************************
373 * CALCULATE INTERACTIONS *
374 **************************/
376 r21 = _mm_mul_ps(rsq21,rinv21);
378 /* EWALD ELECTROSTATICS */
380 /* Analytical PME correction */
381 zeta2 = _mm_mul_ps(beta2,rsq21);
382 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
383 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
384 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
385 felec = _mm_mul_ps(qq21,felec);
386 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
387 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
388 velec = _mm_mul_ps(qq21,velec);
390 /* Update potential sum for this i atom from the interaction with this j atom. */
391 velecsum = _mm_add_ps(velecsum,velec);
395 /* Update vectorial force */
396 fix2 = _mm_macc_ps(dx21,fscal,fix2);
397 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
398 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
400 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
401 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
402 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
404 /**************************
405 * CALCULATE INTERACTIONS *
406 **************************/
408 r22 = _mm_mul_ps(rsq22,rinv22);
410 /* EWALD ELECTROSTATICS */
412 /* Analytical PME correction */
413 zeta2 = _mm_mul_ps(beta2,rsq22);
414 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
415 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
416 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
417 felec = _mm_mul_ps(qq22,felec);
418 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
419 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
420 velec = _mm_mul_ps(qq22,velec);
422 /* Update potential sum for this i atom from the interaction with this j atom. */
423 velecsum = _mm_add_ps(velecsum,velec);
427 /* Update vectorial force */
428 fix2 = _mm_macc_ps(dx22,fscal,fix2);
429 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
430 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
432 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
433 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
434 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
436 /**************************
437 * CALCULATE INTERACTIONS *
438 **************************/
440 r23 = _mm_mul_ps(rsq23,rinv23);
442 /* EWALD ELECTROSTATICS */
444 /* Analytical PME correction */
445 zeta2 = _mm_mul_ps(beta2,rsq23);
446 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
447 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
448 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
449 felec = _mm_mul_ps(qq23,felec);
450 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
451 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
452 velec = _mm_mul_ps(qq23,velec);
454 /* Update potential sum for this i atom from the interaction with this j atom. */
455 velecsum = _mm_add_ps(velecsum,velec);
459 /* Update vectorial force */
460 fix2 = _mm_macc_ps(dx23,fscal,fix2);
461 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
462 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
464 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
465 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
466 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
468 /**************************
469 * CALCULATE INTERACTIONS *
470 **************************/
472 r31 = _mm_mul_ps(rsq31,rinv31);
474 /* EWALD ELECTROSTATICS */
476 /* Analytical PME correction */
477 zeta2 = _mm_mul_ps(beta2,rsq31);
478 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
479 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
480 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
481 felec = _mm_mul_ps(qq31,felec);
482 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
483 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
484 velec = _mm_mul_ps(qq31,velec);
486 /* Update potential sum for this i atom from the interaction with this j atom. */
487 velecsum = _mm_add_ps(velecsum,velec);
491 /* Update vectorial force */
492 fix3 = _mm_macc_ps(dx31,fscal,fix3);
493 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
494 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
496 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
497 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
498 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
500 /**************************
501 * CALCULATE INTERACTIONS *
502 **************************/
504 r32 = _mm_mul_ps(rsq32,rinv32);
506 /* EWALD ELECTROSTATICS */
508 /* Analytical PME correction */
509 zeta2 = _mm_mul_ps(beta2,rsq32);
510 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
511 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
512 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
513 felec = _mm_mul_ps(qq32,felec);
514 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
515 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
516 velec = _mm_mul_ps(qq32,velec);
518 /* Update potential sum for this i atom from the interaction with this j atom. */
519 velecsum = _mm_add_ps(velecsum,velec);
523 /* Update vectorial force */
524 fix3 = _mm_macc_ps(dx32,fscal,fix3);
525 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
526 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
528 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
529 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
530 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
532 /**************************
533 * CALCULATE INTERACTIONS *
534 **************************/
536 r33 = _mm_mul_ps(rsq33,rinv33);
538 /* EWALD ELECTROSTATICS */
540 /* Analytical PME correction */
541 zeta2 = _mm_mul_ps(beta2,rsq33);
542 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
543 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
544 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
545 felec = _mm_mul_ps(qq33,felec);
546 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
547 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
548 velec = _mm_mul_ps(qq33,velec);
550 /* Update potential sum for this i atom from the interaction with this j atom. */
551 velecsum = _mm_add_ps(velecsum,velec);
555 /* Update vectorial force */
556 fix3 = _mm_macc_ps(dx33,fscal,fix3);
557 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
558 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
560 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
561 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
562 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
564 fjptrA = f+j_coord_offsetA;
565 fjptrB = f+j_coord_offsetB;
566 fjptrC = f+j_coord_offsetC;
567 fjptrD = f+j_coord_offsetD;
569 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
570 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
572 /* Inner loop uses 261 flops */
578 /* Get j neighbor index, and coordinate index */
579 jnrlistA = jjnr[jidx];
580 jnrlistB = jjnr[jidx+1];
581 jnrlistC = jjnr[jidx+2];
582 jnrlistD = jjnr[jidx+3];
583 /* Sign of each element will be negative for non-real atoms.
584 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
585 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
587 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
588 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
589 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
590 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
591 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
592 j_coord_offsetA = DIM*jnrA;
593 j_coord_offsetB = DIM*jnrB;
594 j_coord_offsetC = DIM*jnrC;
595 j_coord_offsetD = DIM*jnrD;
597 /* load j atom coordinates */
598 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
599 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
600 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
602 /* Calculate displacement vector */
603 dx11 = _mm_sub_ps(ix1,jx1);
604 dy11 = _mm_sub_ps(iy1,jy1);
605 dz11 = _mm_sub_ps(iz1,jz1);
606 dx12 = _mm_sub_ps(ix1,jx2);
607 dy12 = _mm_sub_ps(iy1,jy2);
608 dz12 = _mm_sub_ps(iz1,jz2);
609 dx13 = _mm_sub_ps(ix1,jx3);
610 dy13 = _mm_sub_ps(iy1,jy3);
611 dz13 = _mm_sub_ps(iz1,jz3);
612 dx21 = _mm_sub_ps(ix2,jx1);
613 dy21 = _mm_sub_ps(iy2,jy1);
614 dz21 = _mm_sub_ps(iz2,jz1);
615 dx22 = _mm_sub_ps(ix2,jx2);
616 dy22 = _mm_sub_ps(iy2,jy2);
617 dz22 = _mm_sub_ps(iz2,jz2);
618 dx23 = _mm_sub_ps(ix2,jx3);
619 dy23 = _mm_sub_ps(iy2,jy3);
620 dz23 = _mm_sub_ps(iz2,jz3);
621 dx31 = _mm_sub_ps(ix3,jx1);
622 dy31 = _mm_sub_ps(iy3,jy1);
623 dz31 = _mm_sub_ps(iz3,jz1);
624 dx32 = _mm_sub_ps(ix3,jx2);
625 dy32 = _mm_sub_ps(iy3,jy2);
626 dz32 = _mm_sub_ps(iz3,jz2);
627 dx33 = _mm_sub_ps(ix3,jx3);
628 dy33 = _mm_sub_ps(iy3,jy3);
629 dz33 = _mm_sub_ps(iz3,jz3);
631 /* Calculate squared distance and things based on it */
632 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
633 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
634 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
635 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
636 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
637 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
638 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
639 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
640 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
642 rinv11 = gmx_mm_invsqrt_ps(rsq11);
643 rinv12 = gmx_mm_invsqrt_ps(rsq12);
644 rinv13 = gmx_mm_invsqrt_ps(rsq13);
645 rinv21 = gmx_mm_invsqrt_ps(rsq21);
646 rinv22 = gmx_mm_invsqrt_ps(rsq22);
647 rinv23 = gmx_mm_invsqrt_ps(rsq23);
648 rinv31 = gmx_mm_invsqrt_ps(rsq31);
649 rinv32 = gmx_mm_invsqrt_ps(rsq32);
650 rinv33 = gmx_mm_invsqrt_ps(rsq33);
652 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
653 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
654 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
655 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
656 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
657 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
658 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
659 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
660 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
662 fjx1 = _mm_setzero_ps();
663 fjy1 = _mm_setzero_ps();
664 fjz1 = _mm_setzero_ps();
665 fjx2 = _mm_setzero_ps();
666 fjy2 = _mm_setzero_ps();
667 fjz2 = _mm_setzero_ps();
668 fjx3 = _mm_setzero_ps();
669 fjy3 = _mm_setzero_ps();
670 fjz3 = _mm_setzero_ps();
672 /**************************
673 * CALCULATE INTERACTIONS *
674 **************************/
676 r11 = _mm_mul_ps(rsq11,rinv11);
677 r11 = _mm_andnot_ps(dummy_mask,r11);
679 /* EWALD ELECTROSTATICS */
681 /* Analytical PME correction */
682 zeta2 = _mm_mul_ps(beta2,rsq11);
683 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
684 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
685 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
686 felec = _mm_mul_ps(qq11,felec);
687 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
688 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
689 velec = _mm_mul_ps(qq11,velec);
691 /* Update potential sum for this i atom from the interaction with this j atom. */
692 velec = _mm_andnot_ps(dummy_mask,velec);
693 velecsum = _mm_add_ps(velecsum,velec);
697 fscal = _mm_andnot_ps(dummy_mask,fscal);
699 /* Update vectorial force */
700 fix1 = _mm_macc_ps(dx11,fscal,fix1);
701 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
702 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
704 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
705 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
706 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
708 /**************************
709 * CALCULATE INTERACTIONS *
710 **************************/
712 r12 = _mm_mul_ps(rsq12,rinv12);
713 r12 = _mm_andnot_ps(dummy_mask,r12);
715 /* EWALD ELECTROSTATICS */
717 /* Analytical PME correction */
718 zeta2 = _mm_mul_ps(beta2,rsq12);
719 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
720 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
721 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
722 felec = _mm_mul_ps(qq12,felec);
723 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
724 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
725 velec = _mm_mul_ps(qq12,velec);
727 /* Update potential sum for this i atom from the interaction with this j atom. */
728 velec = _mm_andnot_ps(dummy_mask,velec);
729 velecsum = _mm_add_ps(velecsum,velec);
733 fscal = _mm_andnot_ps(dummy_mask,fscal);
735 /* Update vectorial force */
736 fix1 = _mm_macc_ps(dx12,fscal,fix1);
737 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
738 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
740 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
741 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
742 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
744 /**************************
745 * CALCULATE INTERACTIONS *
746 **************************/
748 r13 = _mm_mul_ps(rsq13,rinv13);
749 r13 = _mm_andnot_ps(dummy_mask,r13);
751 /* EWALD ELECTROSTATICS */
753 /* Analytical PME correction */
754 zeta2 = _mm_mul_ps(beta2,rsq13);
755 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
756 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
757 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
758 felec = _mm_mul_ps(qq13,felec);
759 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
760 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
761 velec = _mm_mul_ps(qq13,velec);
763 /* Update potential sum for this i atom from the interaction with this j atom. */
764 velec = _mm_andnot_ps(dummy_mask,velec);
765 velecsum = _mm_add_ps(velecsum,velec);
769 fscal = _mm_andnot_ps(dummy_mask,fscal);
771 /* Update vectorial force */
772 fix1 = _mm_macc_ps(dx13,fscal,fix1);
773 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
774 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
776 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
777 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
778 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
780 /**************************
781 * CALCULATE INTERACTIONS *
782 **************************/
784 r21 = _mm_mul_ps(rsq21,rinv21);
785 r21 = _mm_andnot_ps(dummy_mask,r21);
787 /* EWALD ELECTROSTATICS */
789 /* Analytical PME correction */
790 zeta2 = _mm_mul_ps(beta2,rsq21);
791 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
792 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
793 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
794 felec = _mm_mul_ps(qq21,felec);
795 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
796 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
797 velec = _mm_mul_ps(qq21,velec);
799 /* Update potential sum for this i atom from the interaction with this j atom. */
800 velec = _mm_andnot_ps(dummy_mask,velec);
801 velecsum = _mm_add_ps(velecsum,velec);
805 fscal = _mm_andnot_ps(dummy_mask,fscal);
807 /* Update vectorial force */
808 fix2 = _mm_macc_ps(dx21,fscal,fix2);
809 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
810 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
812 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
813 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
814 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
816 /**************************
817 * CALCULATE INTERACTIONS *
818 **************************/
820 r22 = _mm_mul_ps(rsq22,rinv22);
821 r22 = _mm_andnot_ps(dummy_mask,r22);
823 /* EWALD ELECTROSTATICS */
825 /* Analytical PME correction */
826 zeta2 = _mm_mul_ps(beta2,rsq22);
827 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
828 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
829 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
830 felec = _mm_mul_ps(qq22,felec);
831 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
832 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
833 velec = _mm_mul_ps(qq22,velec);
835 /* Update potential sum for this i atom from the interaction with this j atom. */
836 velec = _mm_andnot_ps(dummy_mask,velec);
837 velecsum = _mm_add_ps(velecsum,velec);
841 fscal = _mm_andnot_ps(dummy_mask,fscal);
843 /* Update vectorial force */
844 fix2 = _mm_macc_ps(dx22,fscal,fix2);
845 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
846 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
848 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
849 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
850 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
852 /**************************
853 * CALCULATE INTERACTIONS *
854 **************************/
856 r23 = _mm_mul_ps(rsq23,rinv23);
857 r23 = _mm_andnot_ps(dummy_mask,r23);
859 /* EWALD ELECTROSTATICS */
861 /* Analytical PME correction */
862 zeta2 = _mm_mul_ps(beta2,rsq23);
863 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
864 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
865 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
866 felec = _mm_mul_ps(qq23,felec);
867 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
868 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
869 velec = _mm_mul_ps(qq23,velec);
871 /* Update potential sum for this i atom from the interaction with this j atom. */
872 velec = _mm_andnot_ps(dummy_mask,velec);
873 velecsum = _mm_add_ps(velecsum,velec);
877 fscal = _mm_andnot_ps(dummy_mask,fscal);
879 /* Update vectorial force */
880 fix2 = _mm_macc_ps(dx23,fscal,fix2);
881 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
882 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
884 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
885 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
886 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
888 /**************************
889 * CALCULATE INTERACTIONS *
890 **************************/
892 r31 = _mm_mul_ps(rsq31,rinv31);
893 r31 = _mm_andnot_ps(dummy_mask,r31);
895 /* EWALD ELECTROSTATICS */
897 /* Analytical PME correction */
898 zeta2 = _mm_mul_ps(beta2,rsq31);
899 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
900 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
901 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
902 felec = _mm_mul_ps(qq31,felec);
903 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
904 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
905 velec = _mm_mul_ps(qq31,velec);
907 /* Update potential sum for this i atom from the interaction with this j atom. */
908 velec = _mm_andnot_ps(dummy_mask,velec);
909 velecsum = _mm_add_ps(velecsum,velec);
913 fscal = _mm_andnot_ps(dummy_mask,fscal);
915 /* Update vectorial force */
916 fix3 = _mm_macc_ps(dx31,fscal,fix3);
917 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
918 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
920 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
921 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
922 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
924 /**************************
925 * CALCULATE INTERACTIONS *
926 **************************/
928 r32 = _mm_mul_ps(rsq32,rinv32);
929 r32 = _mm_andnot_ps(dummy_mask,r32);
931 /* EWALD ELECTROSTATICS */
933 /* Analytical PME correction */
934 zeta2 = _mm_mul_ps(beta2,rsq32);
935 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
936 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
937 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
938 felec = _mm_mul_ps(qq32,felec);
939 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
940 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
941 velec = _mm_mul_ps(qq32,velec);
943 /* Update potential sum for this i atom from the interaction with this j atom. */
944 velec = _mm_andnot_ps(dummy_mask,velec);
945 velecsum = _mm_add_ps(velecsum,velec);
949 fscal = _mm_andnot_ps(dummy_mask,fscal);
951 /* Update vectorial force */
952 fix3 = _mm_macc_ps(dx32,fscal,fix3);
953 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
954 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
956 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
957 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
958 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
960 /**************************
961 * CALCULATE INTERACTIONS *
962 **************************/
964 r33 = _mm_mul_ps(rsq33,rinv33);
965 r33 = _mm_andnot_ps(dummy_mask,r33);
967 /* EWALD ELECTROSTATICS */
969 /* Analytical PME correction */
970 zeta2 = _mm_mul_ps(beta2,rsq33);
971 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
972 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
973 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
974 felec = _mm_mul_ps(qq33,felec);
975 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
976 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
977 velec = _mm_mul_ps(qq33,velec);
979 /* Update potential sum for this i atom from the interaction with this j atom. */
980 velec = _mm_andnot_ps(dummy_mask,velec);
981 velecsum = _mm_add_ps(velecsum,velec);
985 fscal = _mm_andnot_ps(dummy_mask,fscal);
987 /* Update vectorial force */
988 fix3 = _mm_macc_ps(dx33,fscal,fix3);
989 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
990 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
992 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
993 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
994 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
996 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
997 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
998 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
999 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1001 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1002 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1004 /* Inner loop uses 270 flops */
1007 /* End of innermost loop */
1009 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1010 f+i_coord_offset+DIM,fshift+i_shift_offset);
1013 /* Update potential energies */
1014 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1016 /* Increment number of inner iterations */
1017 inneriter += j_index_end - j_index_start;
1019 /* Outer loop uses 19 flops */
1022 /* Increment number of outer iterations */
1025 /* Update outer/inner flops */
1027 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*270);
1030 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW4W4_F_avx_128_fma_single
1031 * Electrostatics interaction: Ewald
1032 * VdW interaction: None
1033 * Geometry: Water4-Water4
1034 * Calculate force/pot: Force
1037 nb_kernel_ElecEw_VdwNone_GeomW4W4_F_avx_128_fma_single
1038 (t_nblist * gmx_restrict nlist,
1039 rvec * gmx_restrict xx,
1040 rvec * gmx_restrict ff,
1041 t_forcerec * gmx_restrict fr,
1042 t_mdatoms * gmx_restrict mdatoms,
1043 nb_kernel_data_t * gmx_restrict kernel_data,
1044 t_nrnb * gmx_restrict nrnb)
1046 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1047 * just 0 for non-waters.
1048 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1049 * jnr indices corresponding to data put in the four positions in the SIMD register.
1051 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1052 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1053 int jnrA,jnrB,jnrC,jnrD;
1054 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1055 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1056 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1057 real rcutoff_scalar;
1058 real *shiftvec,*fshift,*x,*f;
1059 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1060 real scratch[4*DIM];
1061 __m128 fscal,rcutoff,rcutoff2,jidxall;
1063 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1065 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1067 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1068 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1069 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1070 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1071 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1072 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1073 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1074 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1075 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1076 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1077 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1078 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1079 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1080 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1081 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1082 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1083 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1086 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1087 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1089 __m128 dummy_mask,cutoff_mask;
1090 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1091 __m128 one = _mm_set1_ps(1.0);
1092 __m128 two = _mm_set1_ps(2.0);
1098 jindex = nlist->jindex;
1100 shiftidx = nlist->shift;
1102 shiftvec = fr->shift_vec[0];
1103 fshift = fr->fshift[0];
1104 facel = _mm_set1_ps(fr->epsfac);
1105 charge = mdatoms->chargeA;
1107 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1108 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
1109 beta2 = _mm_mul_ps(beta,beta);
1110 beta3 = _mm_mul_ps(beta,beta2);
1111 ewtab = fr->ic->tabq_coul_F;
1112 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1113 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1115 /* Setup water-specific parameters */
1116 inr = nlist->iinr[0];
1117 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1118 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1119 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1121 jq1 = _mm_set1_ps(charge[inr+1]);
1122 jq2 = _mm_set1_ps(charge[inr+2]);
1123 jq3 = _mm_set1_ps(charge[inr+3]);
1124 qq11 = _mm_mul_ps(iq1,jq1);
1125 qq12 = _mm_mul_ps(iq1,jq2);
1126 qq13 = _mm_mul_ps(iq1,jq3);
1127 qq21 = _mm_mul_ps(iq2,jq1);
1128 qq22 = _mm_mul_ps(iq2,jq2);
1129 qq23 = _mm_mul_ps(iq2,jq3);
1130 qq31 = _mm_mul_ps(iq3,jq1);
1131 qq32 = _mm_mul_ps(iq3,jq2);
1132 qq33 = _mm_mul_ps(iq3,jq3);
1134 /* Avoid stupid compiler warnings */
1135 jnrA = jnrB = jnrC = jnrD = 0;
1136 j_coord_offsetA = 0;
1137 j_coord_offsetB = 0;
1138 j_coord_offsetC = 0;
1139 j_coord_offsetD = 0;
1144 for(iidx=0;iidx<4*DIM;iidx++)
1146 scratch[iidx] = 0.0;
1149 /* Start outer loop over neighborlists */
1150 for(iidx=0; iidx<nri; iidx++)
1152 /* Load shift vector for this list */
1153 i_shift_offset = DIM*shiftidx[iidx];
1155 /* Load limits for loop over neighbors */
1156 j_index_start = jindex[iidx];
1157 j_index_end = jindex[iidx+1];
1159 /* Get outer coordinate index */
1161 i_coord_offset = DIM*inr;
1163 /* Load i particle coords and add shift vector */
1164 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1165 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1167 fix1 = _mm_setzero_ps();
1168 fiy1 = _mm_setzero_ps();
1169 fiz1 = _mm_setzero_ps();
1170 fix2 = _mm_setzero_ps();
1171 fiy2 = _mm_setzero_ps();
1172 fiz2 = _mm_setzero_ps();
1173 fix3 = _mm_setzero_ps();
1174 fiy3 = _mm_setzero_ps();
1175 fiz3 = _mm_setzero_ps();
1177 /* Start inner kernel loop */
1178 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1181 /* Get j neighbor index, and coordinate index */
1183 jnrB = jjnr[jidx+1];
1184 jnrC = jjnr[jidx+2];
1185 jnrD = jjnr[jidx+3];
1186 j_coord_offsetA = DIM*jnrA;
1187 j_coord_offsetB = DIM*jnrB;
1188 j_coord_offsetC = DIM*jnrC;
1189 j_coord_offsetD = DIM*jnrD;
1191 /* load j atom coordinates */
1192 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1193 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1194 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1196 /* Calculate displacement vector */
1197 dx11 = _mm_sub_ps(ix1,jx1);
1198 dy11 = _mm_sub_ps(iy1,jy1);
1199 dz11 = _mm_sub_ps(iz1,jz1);
1200 dx12 = _mm_sub_ps(ix1,jx2);
1201 dy12 = _mm_sub_ps(iy1,jy2);
1202 dz12 = _mm_sub_ps(iz1,jz2);
1203 dx13 = _mm_sub_ps(ix1,jx3);
1204 dy13 = _mm_sub_ps(iy1,jy3);
1205 dz13 = _mm_sub_ps(iz1,jz3);
1206 dx21 = _mm_sub_ps(ix2,jx1);
1207 dy21 = _mm_sub_ps(iy2,jy1);
1208 dz21 = _mm_sub_ps(iz2,jz1);
1209 dx22 = _mm_sub_ps(ix2,jx2);
1210 dy22 = _mm_sub_ps(iy2,jy2);
1211 dz22 = _mm_sub_ps(iz2,jz2);
1212 dx23 = _mm_sub_ps(ix2,jx3);
1213 dy23 = _mm_sub_ps(iy2,jy3);
1214 dz23 = _mm_sub_ps(iz2,jz3);
1215 dx31 = _mm_sub_ps(ix3,jx1);
1216 dy31 = _mm_sub_ps(iy3,jy1);
1217 dz31 = _mm_sub_ps(iz3,jz1);
1218 dx32 = _mm_sub_ps(ix3,jx2);
1219 dy32 = _mm_sub_ps(iy3,jy2);
1220 dz32 = _mm_sub_ps(iz3,jz2);
1221 dx33 = _mm_sub_ps(ix3,jx3);
1222 dy33 = _mm_sub_ps(iy3,jy3);
1223 dz33 = _mm_sub_ps(iz3,jz3);
1225 /* Calculate squared distance and things based on it */
1226 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1227 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1228 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1229 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1230 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1231 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1232 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1233 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1234 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1236 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1237 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1238 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1239 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1240 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1241 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1242 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1243 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1244 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1246 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1247 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1248 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1249 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1250 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1251 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1252 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1253 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1254 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1256 fjx1 = _mm_setzero_ps();
1257 fjy1 = _mm_setzero_ps();
1258 fjz1 = _mm_setzero_ps();
1259 fjx2 = _mm_setzero_ps();
1260 fjy2 = _mm_setzero_ps();
1261 fjz2 = _mm_setzero_ps();
1262 fjx3 = _mm_setzero_ps();
1263 fjy3 = _mm_setzero_ps();
1264 fjz3 = _mm_setzero_ps();
1266 /**************************
1267 * CALCULATE INTERACTIONS *
1268 **************************/
1270 r11 = _mm_mul_ps(rsq11,rinv11);
1272 /* EWALD ELECTROSTATICS */
1274 /* Analytical PME correction */
1275 zeta2 = _mm_mul_ps(beta2,rsq11);
1276 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1277 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1278 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1279 felec = _mm_mul_ps(qq11,felec);
1283 /* Update vectorial force */
1284 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1285 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1286 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1288 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1289 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1290 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1292 /**************************
1293 * CALCULATE INTERACTIONS *
1294 **************************/
1296 r12 = _mm_mul_ps(rsq12,rinv12);
1298 /* EWALD ELECTROSTATICS */
1300 /* Analytical PME correction */
1301 zeta2 = _mm_mul_ps(beta2,rsq12);
1302 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1303 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1304 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1305 felec = _mm_mul_ps(qq12,felec);
1309 /* Update vectorial force */
1310 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1311 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1312 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1314 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1315 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1316 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1318 /**************************
1319 * CALCULATE INTERACTIONS *
1320 **************************/
1322 r13 = _mm_mul_ps(rsq13,rinv13);
1324 /* EWALD ELECTROSTATICS */
1326 /* Analytical PME correction */
1327 zeta2 = _mm_mul_ps(beta2,rsq13);
1328 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1329 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1330 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1331 felec = _mm_mul_ps(qq13,felec);
1335 /* Update vectorial force */
1336 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1337 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1338 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1340 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1341 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1342 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1344 /**************************
1345 * CALCULATE INTERACTIONS *
1346 **************************/
1348 r21 = _mm_mul_ps(rsq21,rinv21);
1350 /* EWALD ELECTROSTATICS */
1352 /* Analytical PME correction */
1353 zeta2 = _mm_mul_ps(beta2,rsq21);
1354 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1355 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1356 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1357 felec = _mm_mul_ps(qq21,felec);
1361 /* Update vectorial force */
1362 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1363 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1364 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1366 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1367 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1368 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1370 /**************************
1371 * CALCULATE INTERACTIONS *
1372 **************************/
1374 r22 = _mm_mul_ps(rsq22,rinv22);
1376 /* EWALD ELECTROSTATICS */
1378 /* Analytical PME correction */
1379 zeta2 = _mm_mul_ps(beta2,rsq22);
1380 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1381 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1382 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1383 felec = _mm_mul_ps(qq22,felec);
1387 /* Update vectorial force */
1388 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1389 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1390 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1392 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1393 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1394 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1396 /**************************
1397 * CALCULATE INTERACTIONS *
1398 **************************/
1400 r23 = _mm_mul_ps(rsq23,rinv23);
1402 /* EWALD ELECTROSTATICS */
1404 /* Analytical PME correction */
1405 zeta2 = _mm_mul_ps(beta2,rsq23);
1406 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1407 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1408 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1409 felec = _mm_mul_ps(qq23,felec);
1413 /* Update vectorial force */
1414 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1415 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1416 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1418 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1419 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1420 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1422 /**************************
1423 * CALCULATE INTERACTIONS *
1424 **************************/
1426 r31 = _mm_mul_ps(rsq31,rinv31);
1428 /* EWALD ELECTROSTATICS */
1430 /* Analytical PME correction */
1431 zeta2 = _mm_mul_ps(beta2,rsq31);
1432 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1433 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1434 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1435 felec = _mm_mul_ps(qq31,felec);
1439 /* Update vectorial force */
1440 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1441 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1442 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1444 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1445 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1446 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1448 /**************************
1449 * CALCULATE INTERACTIONS *
1450 **************************/
1452 r32 = _mm_mul_ps(rsq32,rinv32);
1454 /* EWALD ELECTROSTATICS */
1456 /* Analytical PME correction */
1457 zeta2 = _mm_mul_ps(beta2,rsq32);
1458 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1459 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1460 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1461 felec = _mm_mul_ps(qq32,felec);
1465 /* Update vectorial force */
1466 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1467 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1468 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1470 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1471 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1472 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1474 /**************************
1475 * CALCULATE INTERACTIONS *
1476 **************************/
1478 r33 = _mm_mul_ps(rsq33,rinv33);
1480 /* EWALD ELECTROSTATICS */
1482 /* Analytical PME correction */
1483 zeta2 = _mm_mul_ps(beta2,rsq33);
1484 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1485 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1486 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1487 felec = _mm_mul_ps(qq33,felec);
1491 /* Update vectorial force */
1492 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1493 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1494 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1496 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1497 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1498 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1500 fjptrA = f+j_coord_offsetA;
1501 fjptrB = f+j_coord_offsetB;
1502 fjptrC = f+j_coord_offsetC;
1503 fjptrD = f+j_coord_offsetD;
1505 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1506 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1508 /* Inner loop uses 252 flops */
1511 if(jidx<j_index_end)
1514 /* Get j neighbor index, and coordinate index */
1515 jnrlistA = jjnr[jidx];
1516 jnrlistB = jjnr[jidx+1];
1517 jnrlistC = jjnr[jidx+2];
1518 jnrlistD = jjnr[jidx+3];
1519 /* Sign of each element will be negative for non-real atoms.
1520 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1521 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1523 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1524 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1525 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1526 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1527 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1528 j_coord_offsetA = DIM*jnrA;
1529 j_coord_offsetB = DIM*jnrB;
1530 j_coord_offsetC = DIM*jnrC;
1531 j_coord_offsetD = DIM*jnrD;
1533 /* load j atom coordinates */
1534 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1535 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1536 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1538 /* Calculate displacement vector */
1539 dx11 = _mm_sub_ps(ix1,jx1);
1540 dy11 = _mm_sub_ps(iy1,jy1);
1541 dz11 = _mm_sub_ps(iz1,jz1);
1542 dx12 = _mm_sub_ps(ix1,jx2);
1543 dy12 = _mm_sub_ps(iy1,jy2);
1544 dz12 = _mm_sub_ps(iz1,jz2);
1545 dx13 = _mm_sub_ps(ix1,jx3);
1546 dy13 = _mm_sub_ps(iy1,jy3);
1547 dz13 = _mm_sub_ps(iz1,jz3);
1548 dx21 = _mm_sub_ps(ix2,jx1);
1549 dy21 = _mm_sub_ps(iy2,jy1);
1550 dz21 = _mm_sub_ps(iz2,jz1);
1551 dx22 = _mm_sub_ps(ix2,jx2);
1552 dy22 = _mm_sub_ps(iy2,jy2);
1553 dz22 = _mm_sub_ps(iz2,jz2);
1554 dx23 = _mm_sub_ps(ix2,jx3);
1555 dy23 = _mm_sub_ps(iy2,jy3);
1556 dz23 = _mm_sub_ps(iz2,jz3);
1557 dx31 = _mm_sub_ps(ix3,jx1);
1558 dy31 = _mm_sub_ps(iy3,jy1);
1559 dz31 = _mm_sub_ps(iz3,jz1);
1560 dx32 = _mm_sub_ps(ix3,jx2);
1561 dy32 = _mm_sub_ps(iy3,jy2);
1562 dz32 = _mm_sub_ps(iz3,jz2);
1563 dx33 = _mm_sub_ps(ix3,jx3);
1564 dy33 = _mm_sub_ps(iy3,jy3);
1565 dz33 = _mm_sub_ps(iz3,jz3);
1567 /* Calculate squared distance and things based on it */
1568 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1569 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1570 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1571 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1572 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1573 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1574 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1575 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1576 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1578 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1579 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1580 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1581 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1582 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1583 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1584 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1585 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1586 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1588 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1589 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1590 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1591 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1592 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1593 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1594 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1595 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1596 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1598 fjx1 = _mm_setzero_ps();
1599 fjy1 = _mm_setzero_ps();
1600 fjz1 = _mm_setzero_ps();
1601 fjx2 = _mm_setzero_ps();
1602 fjy2 = _mm_setzero_ps();
1603 fjz2 = _mm_setzero_ps();
1604 fjx3 = _mm_setzero_ps();
1605 fjy3 = _mm_setzero_ps();
1606 fjz3 = _mm_setzero_ps();
1608 /**************************
1609 * CALCULATE INTERACTIONS *
1610 **************************/
1612 r11 = _mm_mul_ps(rsq11,rinv11);
1613 r11 = _mm_andnot_ps(dummy_mask,r11);
1615 /* EWALD ELECTROSTATICS */
1617 /* Analytical PME correction */
1618 zeta2 = _mm_mul_ps(beta2,rsq11);
1619 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1620 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1621 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1622 felec = _mm_mul_ps(qq11,felec);
1626 fscal = _mm_andnot_ps(dummy_mask,fscal);
1628 /* Update vectorial force */
1629 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1630 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1631 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1633 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1634 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1635 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1637 /**************************
1638 * CALCULATE INTERACTIONS *
1639 **************************/
1641 r12 = _mm_mul_ps(rsq12,rinv12);
1642 r12 = _mm_andnot_ps(dummy_mask,r12);
1644 /* EWALD ELECTROSTATICS */
1646 /* Analytical PME correction */
1647 zeta2 = _mm_mul_ps(beta2,rsq12);
1648 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1649 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1650 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1651 felec = _mm_mul_ps(qq12,felec);
1655 fscal = _mm_andnot_ps(dummy_mask,fscal);
1657 /* Update vectorial force */
1658 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1659 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1660 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1662 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1663 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1664 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1666 /**************************
1667 * CALCULATE INTERACTIONS *
1668 **************************/
1670 r13 = _mm_mul_ps(rsq13,rinv13);
1671 r13 = _mm_andnot_ps(dummy_mask,r13);
1673 /* EWALD ELECTROSTATICS */
1675 /* Analytical PME correction */
1676 zeta2 = _mm_mul_ps(beta2,rsq13);
1677 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1678 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1679 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1680 felec = _mm_mul_ps(qq13,felec);
1684 fscal = _mm_andnot_ps(dummy_mask,fscal);
1686 /* Update vectorial force */
1687 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1688 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1689 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1691 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1692 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1693 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1695 /**************************
1696 * CALCULATE INTERACTIONS *
1697 **************************/
1699 r21 = _mm_mul_ps(rsq21,rinv21);
1700 r21 = _mm_andnot_ps(dummy_mask,r21);
1702 /* EWALD ELECTROSTATICS */
1704 /* Analytical PME correction */
1705 zeta2 = _mm_mul_ps(beta2,rsq21);
1706 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1707 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1708 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1709 felec = _mm_mul_ps(qq21,felec);
1713 fscal = _mm_andnot_ps(dummy_mask,fscal);
1715 /* Update vectorial force */
1716 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1717 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1718 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1720 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1721 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1722 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1724 /**************************
1725 * CALCULATE INTERACTIONS *
1726 **************************/
1728 r22 = _mm_mul_ps(rsq22,rinv22);
1729 r22 = _mm_andnot_ps(dummy_mask,r22);
1731 /* EWALD ELECTROSTATICS */
1733 /* Analytical PME correction */
1734 zeta2 = _mm_mul_ps(beta2,rsq22);
1735 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1736 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1737 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1738 felec = _mm_mul_ps(qq22,felec);
1742 fscal = _mm_andnot_ps(dummy_mask,fscal);
1744 /* Update vectorial force */
1745 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1746 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1747 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1749 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1750 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1751 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1753 /**************************
1754 * CALCULATE INTERACTIONS *
1755 **************************/
1757 r23 = _mm_mul_ps(rsq23,rinv23);
1758 r23 = _mm_andnot_ps(dummy_mask,r23);
1760 /* EWALD ELECTROSTATICS */
1762 /* Analytical PME correction */
1763 zeta2 = _mm_mul_ps(beta2,rsq23);
1764 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1765 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1766 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1767 felec = _mm_mul_ps(qq23,felec);
1771 fscal = _mm_andnot_ps(dummy_mask,fscal);
1773 /* Update vectorial force */
1774 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1775 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1776 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1778 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1779 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1780 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1782 /**************************
1783 * CALCULATE INTERACTIONS *
1784 **************************/
1786 r31 = _mm_mul_ps(rsq31,rinv31);
1787 r31 = _mm_andnot_ps(dummy_mask,r31);
1789 /* EWALD ELECTROSTATICS */
1791 /* Analytical PME correction */
1792 zeta2 = _mm_mul_ps(beta2,rsq31);
1793 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1794 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1795 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1796 felec = _mm_mul_ps(qq31,felec);
1800 fscal = _mm_andnot_ps(dummy_mask,fscal);
1802 /* Update vectorial force */
1803 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1804 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1805 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1807 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1808 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1809 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1811 /**************************
1812 * CALCULATE INTERACTIONS *
1813 **************************/
1815 r32 = _mm_mul_ps(rsq32,rinv32);
1816 r32 = _mm_andnot_ps(dummy_mask,r32);
1818 /* EWALD ELECTROSTATICS */
1820 /* Analytical PME correction */
1821 zeta2 = _mm_mul_ps(beta2,rsq32);
1822 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1823 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1824 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1825 felec = _mm_mul_ps(qq32,felec);
1829 fscal = _mm_andnot_ps(dummy_mask,fscal);
1831 /* Update vectorial force */
1832 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1833 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1834 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1836 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1837 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1838 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1840 /**************************
1841 * CALCULATE INTERACTIONS *
1842 **************************/
1844 r33 = _mm_mul_ps(rsq33,rinv33);
1845 r33 = _mm_andnot_ps(dummy_mask,r33);
1847 /* EWALD ELECTROSTATICS */
1849 /* Analytical PME correction */
1850 zeta2 = _mm_mul_ps(beta2,rsq33);
1851 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1852 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1853 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1854 felec = _mm_mul_ps(qq33,felec);
1858 fscal = _mm_andnot_ps(dummy_mask,fscal);
1860 /* Update vectorial force */
1861 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1862 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1863 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1865 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1866 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1867 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1869 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1870 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1871 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1872 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1874 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1875 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1877 /* Inner loop uses 261 flops */
1880 /* End of innermost loop */
1882 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1883 f+i_coord_offset+DIM,fshift+i_shift_offset);
1885 /* Increment number of inner iterations */
1886 inneriter += j_index_end - j_index_start;
1888 /* Outer loop uses 18 flops */
1891 /* Increment number of outer iterations */
1894 /* Update outer/inner flops */
1896 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*261);