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_ElecRF_VdwCSTab_GeomW4P1_VF_sse4_1_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_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 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
77 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
78 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
79 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
80 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
81 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
82 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
83 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
86 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
89 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
90 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
92 __m128i ifour = _mm_set1_epi32(4);
93 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
95 __m128 dummy_mask,cutoff_mask;
96 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
97 __m128 one = _mm_set1_ps(1.0);
98 __m128 two = _mm_set1_ps(2.0);
104 jindex = nlist->jindex;
106 shiftidx = nlist->shift;
108 shiftvec = fr->shift_vec[0];
109 fshift = fr->fshift[0];
110 facel = _mm_set1_ps(fr->epsfac);
111 charge = mdatoms->chargeA;
112 krf = _mm_set1_ps(fr->ic->k_rf);
113 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
114 crf = _mm_set1_ps(fr->ic->c_rf);
115 nvdwtype = fr->ntype;
117 vdwtype = mdatoms->typeA;
119 vftab = kernel_data->table_vdw->data;
120 vftabscale = _mm_set1_ps(kernel_data->table_vdw->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]));
127 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
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_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
160 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
162 fix0 = _mm_setzero_ps();
163 fiy0 = _mm_setzero_ps();
164 fiz0 = _mm_setzero_ps();
165 fix1 = _mm_setzero_ps();
166 fiy1 = _mm_setzero_ps();
167 fiz1 = _mm_setzero_ps();
168 fix2 = _mm_setzero_ps();
169 fiy2 = _mm_setzero_ps();
170 fiz2 = _mm_setzero_ps();
171 fix3 = _mm_setzero_ps();
172 fiy3 = _mm_setzero_ps();
173 fiz3 = _mm_setzero_ps();
175 /* Reset potential sums */
176 velecsum = _mm_setzero_ps();
177 vvdwsum = _mm_setzero_ps();
179 /* Start inner kernel loop */
180 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
183 /* Get j neighbor index, and coordinate index */
188 j_coord_offsetA = DIM*jnrA;
189 j_coord_offsetB = DIM*jnrB;
190 j_coord_offsetC = DIM*jnrC;
191 j_coord_offsetD = DIM*jnrD;
193 /* load j atom coordinates */
194 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
195 x+j_coord_offsetC,x+j_coord_offsetD,
198 /* Calculate displacement vector */
199 dx00 = _mm_sub_ps(ix0,jx0);
200 dy00 = _mm_sub_ps(iy0,jy0);
201 dz00 = _mm_sub_ps(iz0,jz0);
202 dx10 = _mm_sub_ps(ix1,jx0);
203 dy10 = _mm_sub_ps(iy1,jy0);
204 dz10 = _mm_sub_ps(iz1,jz0);
205 dx20 = _mm_sub_ps(ix2,jx0);
206 dy20 = _mm_sub_ps(iy2,jy0);
207 dz20 = _mm_sub_ps(iz2,jz0);
208 dx30 = _mm_sub_ps(ix3,jx0);
209 dy30 = _mm_sub_ps(iy3,jy0);
210 dz30 = _mm_sub_ps(iz3,jz0);
212 /* Calculate squared distance and things based on it */
213 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
214 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
215 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
216 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
218 rinv00 = gmx_mm_invsqrt_ps(rsq00);
219 rinv10 = gmx_mm_invsqrt_ps(rsq10);
220 rinv20 = gmx_mm_invsqrt_ps(rsq20);
221 rinv30 = gmx_mm_invsqrt_ps(rsq30);
223 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
224 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
225 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
227 /* Load parameters for j particles */
228 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
229 charge+jnrC+0,charge+jnrD+0);
230 vdwjidx0A = 2*vdwtype[jnrA+0];
231 vdwjidx0B = 2*vdwtype[jnrB+0];
232 vdwjidx0C = 2*vdwtype[jnrC+0];
233 vdwjidx0D = 2*vdwtype[jnrD+0];
235 /**************************
236 * CALCULATE INTERACTIONS *
237 **************************/
239 r00 = _mm_mul_ps(rsq00,rinv00);
241 /* Compute parameters for interactions between i and j atoms */
242 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
243 vdwparam+vdwioffset0+vdwjidx0B,
244 vdwparam+vdwioffset0+vdwjidx0C,
245 vdwparam+vdwioffset0+vdwjidx0D,
248 /* Calculate table index by multiplying r with table scale and truncate to integer */
249 rt = _mm_mul_ps(r00,vftabscale);
250 vfitab = _mm_cvttps_epi32(rt);
251 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
252 vfitab = _mm_slli_epi32(vfitab,3);
254 /* CUBIC SPLINE TABLE DISPERSION */
255 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
256 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
257 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
258 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
259 _MM_TRANSPOSE4_PS(Y,F,G,H);
260 Heps = _mm_mul_ps(vfeps,H);
261 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
262 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
263 vvdw6 = _mm_mul_ps(c6_00,VV);
264 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
265 fvdw6 = _mm_mul_ps(c6_00,FF);
267 /* CUBIC SPLINE TABLE REPULSION */
268 vfitab = _mm_add_epi32(vfitab,ifour);
269 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
270 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
271 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
272 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
273 _MM_TRANSPOSE4_PS(Y,F,G,H);
274 Heps = _mm_mul_ps(vfeps,H);
275 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
276 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
277 vvdw12 = _mm_mul_ps(c12_00,VV);
278 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
279 fvdw12 = _mm_mul_ps(c12_00,FF);
280 vvdw = _mm_add_ps(vvdw12,vvdw6);
281 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
283 /* Update potential sum for this i atom from the interaction with this j atom. */
284 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
288 /* Calculate temporary vectorial force */
289 tx = _mm_mul_ps(fscal,dx00);
290 ty = _mm_mul_ps(fscal,dy00);
291 tz = _mm_mul_ps(fscal,dz00);
293 /* Update vectorial force */
294 fix0 = _mm_add_ps(fix0,tx);
295 fiy0 = _mm_add_ps(fiy0,ty);
296 fiz0 = _mm_add_ps(fiz0,tz);
298 fjptrA = f+j_coord_offsetA;
299 fjptrB = f+j_coord_offsetB;
300 fjptrC = f+j_coord_offsetC;
301 fjptrD = f+j_coord_offsetD;
302 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
304 /**************************
305 * CALCULATE INTERACTIONS *
306 **************************/
308 /* Compute parameters for interactions between i and j atoms */
309 qq10 = _mm_mul_ps(iq1,jq0);
311 /* REACTION-FIELD ELECTROSTATICS */
312 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
313 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
315 /* Update potential sum for this i atom from the interaction with this j atom. */
316 velecsum = _mm_add_ps(velecsum,velec);
320 /* Calculate temporary vectorial force */
321 tx = _mm_mul_ps(fscal,dx10);
322 ty = _mm_mul_ps(fscal,dy10);
323 tz = _mm_mul_ps(fscal,dz10);
325 /* Update vectorial force */
326 fix1 = _mm_add_ps(fix1,tx);
327 fiy1 = _mm_add_ps(fiy1,ty);
328 fiz1 = _mm_add_ps(fiz1,tz);
330 fjptrA = f+j_coord_offsetA;
331 fjptrB = f+j_coord_offsetB;
332 fjptrC = f+j_coord_offsetC;
333 fjptrD = f+j_coord_offsetD;
334 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
336 /**************************
337 * CALCULATE INTERACTIONS *
338 **************************/
340 /* Compute parameters for interactions between i and j atoms */
341 qq20 = _mm_mul_ps(iq2,jq0);
343 /* REACTION-FIELD ELECTROSTATICS */
344 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
345 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
347 /* Update potential sum for this i atom from the interaction with this j atom. */
348 velecsum = _mm_add_ps(velecsum,velec);
352 /* Calculate temporary vectorial force */
353 tx = _mm_mul_ps(fscal,dx20);
354 ty = _mm_mul_ps(fscal,dy20);
355 tz = _mm_mul_ps(fscal,dz20);
357 /* Update vectorial force */
358 fix2 = _mm_add_ps(fix2,tx);
359 fiy2 = _mm_add_ps(fiy2,ty);
360 fiz2 = _mm_add_ps(fiz2,tz);
362 fjptrA = f+j_coord_offsetA;
363 fjptrB = f+j_coord_offsetB;
364 fjptrC = f+j_coord_offsetC;
365 fjptrD = f+j_coord_offsetD;
366 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
368 /**************************
369 * CALCULATE INTERACTIONS *
370 **************************/
372 /* Compute parameters for interactions between i and j atoms */
373 qq30 = _mm_mul_ps(iq3,jq0);
375 /* REACTION-FIELD ELECTROSTATICS */
376 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
377 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
379 /* Update potential sum for this i atom from the interaction with this j atom. */
380 velecsum = _mm_add_ps(velecsum,velec);
384 /* Calculate temporary vectorial force */
385 tx = _mm_mul_ps(fscal,dx30);
386 ty = _mm_mul_ps(fscal,dy30);
387 tz = _mm_mul_ps(fscal,dz30);
389 /* Update vectorial force */
390 fix3 = _mm_add_ps(fix3,tx);
391 fiy3 = _mm_add_ps(fiy3,ty);
392 fiz3 = _mm_add_ps(fiz3,tz);
394 fjptrA = f+j_coord_offsetA;
395 fjptrB = f+j_coord_offsetB;
396 fjptrC = f+j_coord_offsetC;
397 fjptrD = f+j_coord_offsetD;
398 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
400 /* Inner loop uses 152 flops */
406 /* Get j neighbor index, and coordinate index */
407 jnrlistA = jjnr[jidx];
408 jnrlistB = jjnr[jidx+1];
409 jnrlistC = jjnr[jidx+2];
410 jnrlistD = jjnr[jidx+3];
411 /* Sign of each element will be negative for non-real atoms.
412 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
413 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
415 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
416 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
417 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
418 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
419 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
420 j_coord_offsetA = DIM*jnrA;
421 j_coord_offsetB = DIM*jnrB;
422 j_coord_offsetC = DIM*jnrC;
423 j_coord_offsetD = DIM*jnrD;
425 /* load j atom coordinates */
426 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
427 x+j_coord_offsetC,x+j_coord_offsetD,
430 /* Calculate displacement vector */
431 dx00 = _mm_sub_ps(ix0,jx0);
432 dy00 = _mm_sub_ps(iy0,jy0);
433 dz00 = _mm_sub_ps(iz0,jz0);
434 dx10 = _mm_sub_ps(ix1,jx0);
435 dy10 = _mm_sub_ps(iy1,jy0);
436 dz10 = _mm_sub_ps(iz1,jz0);
437 dx20 = _mm_sub_ps(ix2,jx0);
438 dy20 = _mm_sub_ps(iy2,jy0);
439 dz20 = _mm_sub_ps(iz2,jz0);
440 dx30 = _mm_sub_ps(ix3,jx0);
441 dy30 = _mm_sub_ps(iy3,jy0);
442 dz30 = _mm_sub_ps(iz3,jz0);
444 /* Calculate squared distance and things based on it */
445 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
446 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
447 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
448 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
450 rinv00 = gmx_mm_invsqrt_ps(rsq00);
451 rinv10 = gmx_mm_invsqrt_ps(rsq10);
452 rinv20 = gmx_mm_invsqrt_ps(rsq20);
453 rinv30 = gmx_mm_invsqrt_ps(rsq30);
455 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
456 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
457 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
459 /* Load parameters for j particles */
460 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
461 charge+jnrC+0,charge+jnrD+0);
462 vdwjidx0A = 2*vdwtype[jnrA+0];
463 vdwjidx0B = 2*vdwtype[jnrB+0];
464 vdwjidx0C = 2*vdwtype[jnrC+0];
465 vdwjidx0D = 2*vdwtype[jnrD+0];
467 /**************************
468 * CALCULATE INTERACTIONS *
469 **************************/
471 r00 = _mm_mul_ps(rsq00,rinv00);
472 r00 = _mm_andnot_ps(dummy_mask,r00);
474 /* Compute parameters for interactions between i and j atoms */
475 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
476 vdwparam+vdwioffset0+vdwjidx0B,
477 vdwparam+vdwioffset0+vdwjidx0C,
478 vdwparam+vdwioffset0+vdwjidx0D,
481 /* Calculate table index by multiplying r with table scale and truncate to integer */
482 rt = _mm_mul_ps(r00,vftabscale);
483 vfitab = _mm_cvttps_epi32(rt);
484 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
485 vfitab = _mm_slli_epi32(vfitab,3);
487 /* CUBIC SPLINE TABLE DISPERSION */
488 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
489 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
490 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
491 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
492 _MM_TRANSPOSE4_PS(Y,F,G,H);
493 Heps = _mm_mul_ps(vfeps,H);
494 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
495 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
496 vvdw6 = _mm_mul_ps(c6_00,VV);
497 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
498 fvdw6 = _mm_mul_ps(c6_00,FF);
500 /* CUBIC SPLINE TABLE REPULSION */
501 vfitab = _mm_add_epi32(vfitab,ifour);
502 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
503 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
504 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
505 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
506 _MM_TRANSPOSE4_PS(Y,F,G,H);
507 Heps = _mm_mul_ps(vfeps,H);
508 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
509 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
510 vvdw12 = _mm_mul_ps(c12_00,VV);
511 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
512 fvdw12 = _mm_mul_ps(c12_00,FF);
513 vvdw = _mm_add_ps(vvdw12,vvdw6);
514 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
516 /* Update potential sum for this i atom from the interaction with this j atom. */
517 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
518 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
522 fscal = _mm_andnot_ps(dummy_mask,fscal);
524 /* Calculate temporary vectorial force */
525 tx = _mm_mul_ps(fscal,dx00);
526 ty = _mm_mul_ps(fscal,dy00);
527 tz = _mm_mul_ps(fscal,dz00);
529 /* Update vectorial force */
530 fix0 = _mm_add_ps(fix0,tx);
531 fiy0 = _mm_add_ps(fiy0,ty);
532 fiz0 = _mm_add_ps(fiz0,tz);
534 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
535 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
536 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
537 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
538 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
540 /**************************
541 * CALCULATE INTERACTIONS *
542 **************************/
544 /* Compute parameters for interactions between i and j atoms */
545 qq10 = _mm_mul_ps(iq1,jq0);
547 /* REACTION-FIELD ELECTROSTATICS */
548 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
549 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
551 /* Update potential sum for this i atom from the interaction with this j atom. */
552 velec = _mm_andnot_ps(dummy_mask,velec);
553 velecsum = _mm_add_ps(velecsum,velec);
557 fscal = _mm_andnot_ps(dummy_mask,fscal);
559 /* Calculate temporary vectorial force */
560 tx = _mm_mul_ps(fscal,dx10);
561 ty = _mm_mul_ps(fscal,dy10);
562 tz = _mm_mul_ps(fscal,dz10);
564 /* Update vectorial force */
565 fix1 = _mm_add_ps(fix1,tx);
566 fiy1 = _mm_add_ps(fiy1,ty);
567 fiz1 = _mm_add_ps(fiz1,tz);
569 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
570 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
571 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
572 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
573 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
575 /**************************
576 * CALCULATE INTERACTIONS *
577 **************************/
579 /* Compute parameters for interactions between i and j atoms */
580 qq20 = _mm_mul_ps(iq2,jq0);
582 /* REACTION-FIELD ELECTROSTATICS */
583 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
584 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
586 /* Update potential sum for this i atom from the interaction with this j atom. */
587 velec = _mm_andnot_ps(dummy_mask,velec);
588 velecsum = _mm_add_ps(velecsum,velec);
592 fscal = _mm_andnot_ps(dummy_mask,fscal);
594 /* Calculate temporary vectorial force */
595 tx = _mm_mul_ps(fscal,dx20);
596 ty = _mm_mul_ps(fscal,dy20);
597 tz = _mm_mul_ps(fscal,dz20);
599 /* Update vectorial force */
600 fix2 = _mm_add_ps(fix2,tx);
601 fiy2 = _mm_add_ps(fiy2,ty);
602 fiz2 = _mm_add_ps(fiz2,tz);
604 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
605 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
606 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
607 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
608 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
610 /**************************
611 * CALCULATE INTERACTIONS *
612 **************************/
614 /* Compute parameters for interactions between i and j atoms */
615 qq30 = _mm_mul_ps(iq3,jq0);
617 /* REACTION-FIELD ELECTROSTATICS */
618 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
619 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
621 /* Update potential sum for this i atom from the interaction with this j atom. */
622 velec = _mm_andnot_ps(dummy_mask,velec);
623 velecsum = _mm_add_ps(velecsum,velec);
627 fscal = _mm_andnot_ps(dummy_mask,fscal);
629 /* Calculate temporary vectorial force */
630 tx = _mm_mul_ps(fscal,dx30);
631 ty = _mm_mul_ps(fscal,dy30);
632 tz = _mm_mul_ps(fscal,dz30);
634 /* Update vectorial force */
635 fix3 = _mm_add_ps(fix3,tx);
636 fiy3 = _mm_add_ps(fiy3,ty);
637 fiz3 = _mm_add_ps(fiz3,tz);
639 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
640 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
641 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
642 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
643 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
645 /* Inner loop uses 153 flops */
648 /* End of innermost loop */
650 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
651 f+i_coord_offset,fshift+i_shift_offset);
654 /* Update potential energies */
655 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
656 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
658 /* Increment number of inner iterations */
659 inneriter += j_index_end - j_index_start;
661 /* Outer loop uses 26 flops */
664 /* Increment number of outer iterations */
667 /* Update outer/inner flops */
669 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*153);
672 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_sse4_1_single
673 * Electrostatics interaction: ReactionField
674 * VdW interaction: CubicSplineTable
675 * Geometry: Water4-Particle
676 * Calculate force/pot: Force
679 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_sse4_1_single
680 (t_nblist * gmx_restrict nlist,
681 rvec * gmx_restrict xx,
682 rvec * gmx_restrict ff,
683 t_forcerec * gmx_restrict fr,
684 t_mdatoms * gmx_restrict mdatoms,
685 nb_kernel_data_t * gmx_restrict kernel_data,
686 t_nrnb * gmx_restrict nrnb)
688 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
689 * just 0 for non-waters.
690 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
691 * jnr indices corresponding to data put in the four positions in the SIMD register.
693 int i_shift_offset,i_coord_offset,outeriter,inneriter;
694 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
695 int jnrA,jnrB,jnrC,jnrD;
696 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
697 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
698 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
700 real *shiftvec,*fshift,*x,*f;
701 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
703 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
705 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
707 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
709 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
711 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
712 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
713 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
714 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
715 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
716 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
717 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
718 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
721 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
724 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
725 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
727 __m128i ifour = _mm_set1_epi32(4);
728 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
730 __m128 dummy_mask,cutoff_mask;
731 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
732 __m128 one = _mm_set1_ps(1.0);
733 __m128 two = _mm_set1_ps(2.0);
739 jindex = nlist->jindex;
741 shiftidx = nlist->shift;
743 shiftvec = fr->shift_vec[0];
744 fshift = fr->fshift[0];
745 facel = _mm_set1_ps(fr->epsfac);
746 charge = mdatoms->chargeA;
747 krf = _mm_set1_ps(fr->ic->k_rf);
748 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
749 crf = _mm_set1_ps(fr->ic->c_rf);
750 nvdwtype = fr->ntype;
752 vdwtype = mdatoms->typeA;
754 vftab = kernel_data->table_vdw->data;
755 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
757 /* Setup water-specific parameters */
758 inr = nlist->iinr[0];
759 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
760 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
761 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
762 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
764 /* Avoid stupid compiler warnings */
765 jnrA = jnrB = jnrC = jnrD = 0;
774 for(iidx=0;iidx<4*DIM;iidx++)
779 /* Start outer loop over neighborlists */
780 for(iidx=0; iidx<nri; iidx++)
782 /* Load shift vector for this list */
783 i_shift_offset = DIM*shiftidx[iidx];
785 /* Load limits for loop over neighbors */
786 j_index_start = jindex[iidx];
787 j_index_end = jindex[iidx+1];
789 /* Get outer coordinate index */
791 i_coord_offset = DIM*inr;
793 /* Load i particle coords and add shift vector */
794 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
795 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
797 fix0 = _mm_setzero_ps();
798 fiy0 = _mm_setzero_ps();
799 fiz0 = _mm_setzero_ps();
800 fix1 = _mm_setzero_ps();
801 fiy1 = _mm_setzero_ps();
802 fiz1 = _mm_setzero_ps();
803 fix2 = _mm_setzero_ps();
804 fiy2 = _mm_setzero_ps();
805 fiz2 = _mm_setzero_ps();
806 fix3 = _mm_setzero_ps();
807 fiy3 = _mm_setzero_ps();
808 fiz3 = _mm_setzero_ps();
810 /* Start inner kernel loop */
811 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
814 /* Get j neighbor index, and coordinate index */
819 j_coord_offsetA = DIM*jnrA;
820 j_coord_offsetB = DIM*jnrB;
821 j_coord_offsetC = DIM*jnrC;
822 j_coord_offsetD = DIM*jnrD;
824 /* load j atom coordinates */
825 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
826 x+j_coord_offsetC,x+j_coord_offsetD,
829 /* Calculate displacement vector */
830 dx00 = _mm_sub_ps(ix0,jx0);
831 dy00 = _mm_sub_ps(iy0,jy0);
832 dz00 = _mm_sub_ps(iz0,jz0);
833 dx10 = _mm_sub_ps(ix1,jx0);
834 dy10 = _mm_sub_ps(iy1,jy0);
835 dz10 = _mm_sub_ps(iz1,jz0);
836 dx20 = _mm_sub_ps(ix2,jx0);
837 dy20 = _mm_sub_ps(iy2,jy0);
838 dz20 = _mm_sub_ps(iz2,jz0);
839 dx30 = _mm_sub_ps(ix3,jx0);
840 dy30 = _mm_sub_ps(iy3,jy0);
841 dz30 = _mm_sub_ps(iz3,jz0);
843 /* Calculate squared distance and things based on it */
844 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
845 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
846 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
847 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
849 rinv00 = gmx_mm_invsqrt_ps(rsq00);
850 rinv10 = gmx_mm_invsqrt_ps(rsq10);
851 rinv20 = gmx_mm_invsqrt_ps(rsq20);
852 rinv30 = gmx_mm_invsqrt_ps(rsq30);
854 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
855 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
856 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
858 /* Load parameters for j particles */
859 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
860 charge+jnrC+0,charge+jnrD+0);
861 vdwjidx0A = 2*vdwtype[jnrA+0];
862 vdwjidx0B = 2*vdwtype[jnrB+0];
863 vdwjidx0C = 2*vdwtype[jnrC+0];
864 vdwjidx0D = 2*vdwtype[jnrD+0];
866 /**************************
867 * CALCULATE INTERACTIONS *
868 **************************/
870 r00 = _mm_mul_ps(rsq00,rinv00);
872 /* Compute parameters for interactions between i and j atoms */
873 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
874 vdwparam+vdwioffset0+vdwjidx0B,
875 vdwparam+vdwioffset0+vdwjidx0C,
876 vdwparam+vdwioffset0+vdwjidx0D,
879 /* Calculate table index by multiplying r with table scale and truncate to integer */
880 rt = _mm_mul_ps(r00,vftabscale);
881 vfitab = _mm_cvttps_epi32(rt);
882 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
883 vfitab = _mm_slli_epi32(vfitab,3);
885 /* CUBIC SPLINE TABLE DISPERSION */
886 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
887 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
888 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
889 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
890 _MM_TRANSPOSE4_PS(Y,F,G,H);
891 Heps = _mm_mul_ps(vfeps,H);
892 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
893 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
894 fvdw6 = _mm_mul_ps(c6_00,FF);
896 /* CUBIC SPLINE TABLE REPULSION */
897 vfitab = _mm_add_epi32(vfitab,ifour);
898 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
899 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
900 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
901 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
902 _MM_TRANSPOSE4_PS(Y,F,G,H);
903 Heps = _mm_mul_ps(vfeps,H);
904 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
905 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
906 fvdw12 = _mm_mul_ps(c12_00,FF);
907 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
911 /* Calculate temporary vectorial force */
912 tx = _mm_mul_ps(fscal,dx00);
913 ty = _mm_mul_ps(fscal,dy00);
914 tz = _mm_mul_ps(fscal,dz00);
916 /* Update vectorial force */
917 fix0 = _mm_add_ps(fix0,tx);
918 fiy0 = _mm_add_ps(fiy0,ty);
919 fiz0 = _mm_add_ps(fiz0,tz);
921 fjptrA = f+j_coord_offsetA;
922 fjptrB = f+j_coord_offsetB;
923 fjptrC = f+j_coord_offsetC;
924 fjptrD = f+j_coord_offsetD;
925 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
927 /**************************
928 * CALCULATE INTERACTIONS *
929 **************************/
931 /* Compute parameters for interactions between i and j atoms */
932 qq10 = _mm_mul_ps(iq1,jq0);
934 /* REACTION-FIELD ELECTROSTATICS */
935 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
939 /* Calculate temporary vectorial force */
940 tx = _mm_mul_ps(fscal,dx10);
941 ty = _mm_mul_ps(fscal,dy10);
942 tz = _mm_mul_ps(fscal,dz10);
944 /* Update vectorial force */
945 fix1 = _mm_add_ps(fix1,tx);
946 fiy1 = _mm_add_ps(fiy1,ty);
947 fiz1 = _mm_add_ps(fiz1,tz);
949 fjptrA = f+j_coord_offsetA;
950 fjptrB = f+j_coord_offsetB;
951 fjptrC = f+j_coord_offsetC;
952 fjptrD = f+j_coord_offsetD;
953 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
955 /**************************
956 * CALCULATE INTERACTIONS *
957 **************************/
959 /* Compute parameters for interactions between i and j atoms */
960 qq20 = _mm_mul_ps(iq2,jq0);
962 /* REACTION-FIELD ELECTROSTATICS */
963 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
967 /* Calculate temporary vectorial force */
968 tx = _mm_mul_ps(fscal,dx20);
969 ty = _mm_mul_ps(fscal,dy20);
970 tz = _mm_mul_ps(fscal,dz20);
972 /* Update vectorial force */
973 fix2 = _mm_add_ps(fix2,tx);
974 fiy2 = _mm_add_ps(fiy2,ty);
975 fiz2 = _mm_add_ps(fiz2,tz);
977 fjptrA = f+j_coord_offsetA;
978 fjptrB = f+j_coord_offsetB;
979 fjptrC = f+j_coord_offsetC;
980 fjptrD = f+j_coord_offsetD;
981 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
983 /**************************
984 * CALCULATE INTERACTIONS *
985 **************************/
987 /* Compute parameters for interactions between i and j atoms */
988 qq30 = _mm_mul_ps(iq3,jq0);
990 /* REACTION-FIELD ELECTROSTATICS */
991 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
995 /* Calculate temporary vectorial force */
996 tx = _mm_mul_ps(fscal,dx30);
997 ty = _mm_mul_ps(fscal,dy30);
998 tz = _mm_mul_ps(fscal,dz30);
1000 /* Update vectorial force */
1001 fix3 = _mm_add_ps(fix3,tx);
1002 fiy3 = _mm_add_ps(fiy3,ty);
1003 fiz3 = _mm_add_ps(fiz3,tz);
1005 fjptrA = f+j_coord_offsetA;
1006 fjptrB = f+j_coord_offsetB;
1007 fjptrC = f+j_coord_offsetC;
1008 fjptrD = f+j_coord_offsetD;
1009 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1011 /* Inner loop uses 129 flops */
1014 if(jidx<j_index_end)
1017 /* Get j neighbor index, and coordinate index */
1018 jnrlistA = jjnr[jidx];
1019 jnrlistB = jjnr[jidx+1];
1020 jnrlistC = jjnr[jidx+2];
1021 jnrlistD = jjnr[jidx+3];
1022 /* Sign of each element will be negative for non-real atoms.
1023 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1024 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1026 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1027 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1028 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1029 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1030 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1031 j_coord_offsetA = DIM*jnrA;
1032 j_coord_offsetB = DIM*jnrB;
1033 j_coord_offsetC = DIM*jnrC;
1034 j_coord_offsetD = DIM*jnrD;
1036 /* load j atom coordinates */
1037 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1038 x+j_coord_offsetC,x+j_coord_offsetD,
1041 /* Calculate displacement vector */
1042 dx00 = _mm_sub_ps(ix0,jx0);
1043 dy00 = _mm_sub_ps(iy0,jy0);
1044 dz00 = _mm_sub_ps(iz0,jz0);
1045 dx10 = _mm_sub_ps(ix1,jx0);
1046 dy10 = _mm_sub_ps(iy1,jy0);
1047 dz10 = _mm_sub_ps(iz1,jz0);
1048 dx20 = _mm_sub_ps(ix2,jx0);
1049 dy20 = _mm_sub_ps(iy2,jy0);
1050 dz20 = _mm_sub_ps(iz2,jz0);
1051 dx30 = _mm_sub_ps(ix3,jx0);
1052 dy30 = _mm_sub_ps(iy3,jy0);
1053 dz30 = _mm_sub_ps(iz3,jz0);
1055 /* Calculate squared distance and things based on it */
1056 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1057 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1058 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1059 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1061 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1062 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1063 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1064 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1066 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1067 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1068 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1070 /* Load parameters for j particles */
1071 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1072 charge+jnrC+0,charge+jnrD+0);
1073 vdwjidx0A = 2*vdwtype[jnrA+0];
1074 vdwjidx0B = 2*vdwtype[jnrB+0];
1075 vdwjidx0C = 2*vdwtype[jnrC+0];
1076 vdwjidx0D = 2*vdwtype[jnrD+0];
1078 /**************************
1079 * CALCULATE INTERACTIONS *
1080 **************************/
1082 r00 = _mm_mul_ps(rsq00,rinv00);
1083 r00 = _mm_andnot_ps(dummy_mask,r00);
1085 /* Compute parameters for interactions between i and j atoms */
1086 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1087 vdwparam+vdwioffset0+vdwjidx0B,
1088 vdwparam+vdwioffset0+vdwjidx0C,
1089 vdwparam+vdwioffset0+vdwjidx0D,
1092 /* Calculate table index by multiplying r with table scale and truncate to integer */
1093 rt = _mm_mul_ps(r00,vftabscale);
1094 vfitab = _mm_cvttps_epi32(rt);
1095 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1096 vfitab = _mm_slli_epi32(vfitab,3);
1098 /* CUBIC SPLINE TABLE DISPERSION */
1099 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1100 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1101 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1102 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1103 _MM_TRANSPOSE4_PS(Y,F,G,H);
1104 Heps = _mm_mul_ps(vfeps,H);
1105 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1106 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1107 fvdw6 = _mm_mul_ps(c6_00,FF);
1109 /* CUBIC SPLINE TABLE REPULSION */
1110 vfitab = _mm_add_epi32(vfitab,ifour);
1111 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1112 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1113 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1114 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1115 _MM_TRANSPOSE4_PS(Y,F,G,H);
1116 Heps = _mm_mul_ps(vfeps,H);
1117 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1118 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1119 fvdw12 = _mm_mul_ps(c12_00,FF);
1120 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1124 fscal = _mm_andnot_ps(dummy_mask,fscal);
1126 /* Calculate temporary vectorial force */
1127 tx = _mm_mul_ps(fscal,dx00);
1128 ty = _mm_mul_ps(fscal,dy00);
1129 tz = _mm_mul_ps(fscal,dz00);
1131 /* Update vectorial force */
1132 fix0 = _mm_add_ps(fix0,tx);
1133 fiy0 = _mm_add_ps(fiy0,ty);
1134 fiz0 = _mm_add_ps(fiz0,tz);
1136 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1137 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1138 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1139 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1140 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1142 /**************************
1143 * CALCULATE INTERACTIONS *
1144 **************************/
1146 /* Compute parameters for interactions between i and j atoms */
1147 qq10 = _mm_mul_ps(iq1,jq0);
1149 /* REACTION-FIELD ELECTROSTATICS */
1150 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1154 fscal = _mm_andnot_ps(dummy_mask,fscal);
1156 /* Calculate temporary vectorial force */
1157 tx = _mm_mul_ps(fscal,dx10);
1158 ty = _mm_mul_ps(fscal,dy10);
1159 tz = _mm_mul_ps(fscal,dz10);
1161 /* Update vectorial force */
1162 fix1 = _mm_add_ps(fix1,tx);
1163 fiy1 = _mm_add_ps(fiy1,ty);
1164 fiz1 = _mm_add_ps(fiz1,tz);
1166 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1167 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1168 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1169 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1170 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1172 /**************************
1173 * CALCULATE INTERACTIONS *
1174 **************************/
1176 /* Compute parameters for interactions between i and j atoms */
1177 qq20 = _mm_mul_ps(iq2,jq0);
1179 /* REACTION-FIELD ELECTROSTATICS */
1180 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1184 fscal = _mm_andnot_ps(dummy_mask,fscal);
1186 /* Calculate temporary vectorial force */
1187 tx = _mm_mul_ps(fscal,dx20);
1188 ty = _mm_mul_ps(fscal,dy20);
1189 tz = _mm_mul_ps(fscal,dz20);
1191 /* Update vectorial force */
1192 fix2 = _mm_add_ps(fix2,tx);
1193 fiy2 = _mm_add_ps(fiy2,ty);
1194 fiz2 = _mm_add_ps(fiz2,tz);
1196 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1197 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1198 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1199 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1200 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1202 /**************************
1203 * CALCULATE INTERACTIONS *
1204 **************************/
1206 /* Compute parameters for interactions between i and j atoms */
1207 qq30 = _mm_mul_ps(iq3,jq0);
1209 /* REACTION-FIELD ELECTROSTATICS */
1210 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1214 fscal = _mm_andnot_ps(dummy_mask,fscal);
1216 /* Calculate temporary vectorial force */
1217 tx = _mm_mul_ps(fscal,dx30);
1218 ty = _mm_mul_ps(fscal,dy30);
1219 tz = _mm_mul_ps(fscal,dz30);
1221 /* Update vectorial force */
1222 fix3 = _mm_add_ps(fix3,tx);
1223 fiy3 = _mm_add_ps(fiy3,ty);
1224 fiz3 = _mm_add_ps(fiz3,tz);
1226 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1227 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1228 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1229 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1230 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1232 /* Inner loop uses 130 flops */
1235 /* End of innermost loop */
1237 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1238 f+i_coord_offset,fshift+i_shift_offset);
1240 /* Increment number of inner iterations */
1241 inneriter += j_index_end - j_index_start;
1243 /* Outer loop uses 24 flops */
1246 /* Increment number of outer iterations */
1249 /* Update outer/inner flops */
1251 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*130);