2 * Note: this file was generated by the Gromacs sse2_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_sse2_single.h"
34 #include "kernelutil_x86_sse2_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_VF_sse2_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_VF_sse2_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 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
130 rcutoff_scalar = fr->rcoulomb;
131 rcutoff = _mm_set1_ps(rcutoff_scalar);
132 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
134 /* Avoid stupid compiler warnings */
135 jnrA = jnrB = jnrC = jnrD = 0;
144 for(iidx=0;iidx<4*DIM;iidx++)
149 /* Start outer loop over neighborlists */
150 for(iidx=0; iidx<nri; iidx++)
152 /* Load shift vector for this list */
153 i_shift_offset = DIM*shiftidx[iidx];
155 /* Load limits for loop over neighbors */
156 j_index_start = jindex[iidx];
157 j_index_end = jindex[iidx+1];
159 /* Get outer coordinate index */
161 i_coord_offset = DIM*inr;
163 /* Load i particle coords and add shift vector */
164 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
165 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
167 fix0 = _mm_setzero_ps();
168 fiy0 = _mm_setzero_ps();
169 fiz0 = _mm_setzero_ps();
170 fix1 = _mm_setzero_ps();
171 fiy1 = _mm_setzero_ps();
172 fiz1 = _mm_setzero_ps();
173 fix2 = _mm_setzero_ps();
174 fiy2 = _mm_setzero_ps();
175 fiz2 = _mm_setzero_ps();
176 fix3 = _mm_setzero_ps();
177 fiy3 = _mm_setzero_ps();
178 fiz3 = _mm_setzero_ps();
180 /* Reset potential sums */
181 velecsum = _mm_setzero_ps();
182 vvdwsum = _mm_setzero_ps();
184 /* Start inner kernel loop */
185 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
188 /* Get j neighbor index, and coordinate index */
193 j_coord_offsetA = DIM*jnrA;
194 j_coord_offsetB = DIM*jnrB;
195 j_coord_offsetC = DIM*jnrC;
196 j_coord_offsetD = DIM*jnrD;
198 /* load j atom coordinates */
199 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
200 x+j_coord_offsetC,x+j_coord_offsetD,
203 /* Calculate displacement vector */
204 dx00 = _mm_sub_ps(ix0,jx0);
205 dy00 = _mm_sub_ps(iy0,jy0);
206 dz00 = _mm_sub_ps(iz0,jz0);
207 dx10 = _mm_sub_ps(ix1,jx0);
208 dy10 = _mm_sub_ps(iy1,jy0);
209 dz10 = _mm_sub_ps(iz1,jz0);
210 dx20 = _mm_sub_ps(ix2,jx0);
211 dy20 = _mm_sub_ps(iy2,jy0);
212 dz20 = _mm_sub_ps(iz2,jz0);
213 dx30 = _mm_sub_ps(ix3,jx0);
214 dy30 = _mm_sub_ps(iy3,jy0);
215 dz30 = _mm_sub_ps(iz3,jz0);
217 /* Calculate squared distance and things based on it */
218 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
219 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
220 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
221 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
223 rinv00 = gmx_mm_invsqrt_ps(rsq00);
224 rinv10 = gmx_mm_invsqrt_ps(rsq10);
225 rinv20 = gmx_mm_invsqrt_ps(rsq20);
226 rinv30 = gmx_mm_invsqrt_ps(rsq30);
228 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
229 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
230 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
232 /* Load parameters for j particles */
233 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
234 charge+jnrC+0,charge+jnrD+0);
235 vdwjidx0A = 2*vdwtype[jnrA+0];
236 vdwjidx0B = 2*vdwtype[jnrB+0];
237 vdwjidx0C = 2*vdwtype[jnrC+0];
238 vdwjidx0D = 2*vdwtype[jnrD+0];
240 /**************************
241 * CALCULATE INTERACTIONS *
242 **************************/
244 r00 = _mm_mul_ps(rsq00,rinv00);
246 /* Compute parameters for interactions between i and j atoms */
247 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
248 vdwparam+vdwioffset0+vdwjidx0B,
249 vdwparam+vdwioffset0+vdwjidx0C,
250 vdwparam+vdwioffset0+vdwjidx0D,
253 /* Calculate table index by multiplying r with table scale and truncate to integer */
254 rt = _mm_mul_ps(r00,vftabscale);
255 vfitab = _mm_cvttps_epi32(rt);
256 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
257 vfitab = _mm_slli_epi32(vfitab,3);
259 /* CUBIC SPLINE TABLE DISPERSION */
260 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
261 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
262 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
263 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
264 _MM_TRANSPOSE4_PS(Y,F,G,H);
265 Heps = _mm_mul_ps(vfeps,H);
266 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
267 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
268 vvdw6 = _mm_mul_ps(c6_00,VV);
269 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
270 fvdw6 = _mm_mul_ps(c6_00,FF);
272 /* CUBIC SPLINE TABLE REPULSION */
273 vfitab = _mm_add_epi32(vfitab,ifour);
274 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
275 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
276 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
277 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
278 _MM_TRANSPOSE4_PS(Y,F,G,H);
279 Heps = _mm_mul_ps(vfeps,H);
280 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
281 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
282 vvdw12 = _mm_mul_ps(c12_00,VV);
283 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
284 fvdw12 = _mm_mul_ps(c12_00,FF);
285 vvdw = _mm_add_ps(vvdw12,vvdw6);
286 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
288 /* Update potential sum for this i atom from the interaction with this j atom. */
289 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
293 /* Calculate temporary vectorial force */
294 tx = _mm_mul_ps(fscal,dx00);
295 ty = _mm_mul_ps(fscal,dy00);
296 tz = _mm_mul_ps(fscal,dz00);
298 /* Update vectorial force */
299 fix0 = _mm_add_ps(fix0,tx);
300 fiy0 = _mm_add_ps(fiy0,ty);
301 fiz0 = _mm_add_ps(fiz0,tz);
303 fjptrA = f+j_coord_offsetA;
304 fjptrB = f+j_coord_offsetB;
305 fjptrC = f+j_coord_offsetC;
306 fjptrD = f+j_coord_offsetD;
307 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
309 /**************************
310 * CALCULATE INTERACTIONS *
311 **************************/
313 if (gmx_mm_any_lt(rsq10,rcutoff2))
316 /* Compute parameters for interactions between i and j atoms */
317 qq10 = _mm_mul_ps(iq1,jq0);
319 /* REACTION-FIELD ELECTROSTATICS */
320 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
321 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
323 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
325 /* Update potential sum for this i atom from the interaction with this j atom. */
326 velec = _mm_and_ps(velec,cutoff_mask);
327 velecsum = _mm_add_ps(velecsum,velec);
331 fscal = _mm_and_ps(fscal,cutoff_mask);
333 /* Calculate temporary vectorial force */
334 tx = _mm_mul_ps(fscal,dx10);
335 ty = _mm_mul_ps(fscal,dy10);
336 tz = _mm_mul_ps(fscal,dz10);
338 /* Update vectorial force */
339 fix1 = _mm_add_ps(fix1,tx);
340 fiy1 = _mm_add_ps(fiy1,ty);
341 fiz1 = _mm_add_ps(fiz1,tz);
343 fjptrA = f+j_coord_offsetA;
344 fjptrB = f+j_coord_offsetB;
345 fjptrC = f+j_coord_offsetC;
346 fjptrD = f+j_coord_offsetD;
347 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
351 /**************************
352 * CALCULATE INTERACTIONS *
353 **************************/
355 if (gmx_mm_any_lt(rsq20,rcutoff2))
358 /* Compute parameters for interactions between i and j atoms */
359 qq20 = _mm_mul_ps(iq2,jq0);
361 /* REACTION-FIELD ELECTROSTATICS */
362 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
363 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
365 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
367 /* Update potential sum for this i atom from the interaction with this j atom. */
368 velec = _mm_and_ps(velec,cutoff_mask);
369 velecsum = _mm_add_ps(velecsum,velec);
373 fscal = _mm_and_ps(fscal,cutoff_mask);
375 /* Calculate temporary vectorial force */
376 tx = _mm_mul_ps(fscal,dx20);
377 ty = _mm_mul_ps(fscal,dy20);
378 tz = _mm_mul_ps(fscal,dz20);
380 /* Update vectorial force */
381 fix2 = _mm_add_ps(fix2,tx);
382 fiy2 = _mm_add_ps(fiy2,ty);
383 fiz2 = _mm_add_ps(fiz2,tz);
385 fjptrA = f+j_coord_offsetA;
386 fjptrB = f+j_coord_offsetB;
387 fjptrC = f+j_coord_offsetC;
388 fjptrD = f+j_coord_offsetD;
389 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
393 /**************************
394 * CALCULATE INTERACTIONS *
395 **************************/
397 if (gmx_mm_any_lt(rsq30,rcutoff2))
400 /* Compute parameters for interactions between i and j atoms */
401 qq30 = _mm_mul_ps(iq3,jq0);
403 /* REACTION-FIELD ELECTROSTATICS */
404 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
405 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
407 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
409 /* Update potential sum for this i atom from the interaction with this j atom. */
410 velec = _mm_and_ps(velec,cutoff_mask);
411 velecsum = _mm_add_ps(velecsum,velec);
415 fscal = _mm_and_ps(fscal,cutoff_mask);
417 /* Calculate temporary vectorial force */
418 tx = _mm_mul_ps(fscal,dx30);
419 ty = _mm_mul_ps(fscal,dy30);
420 tz = _mm_mul_ps(fscal,dz30);
422 /* Update vectorial force */
423 fix3 = _mm_add_ps(fix3,tx);
424 fiy3 = _mm_add_ps(fiy3,ty);
425 fiz3 = _mm_add_ps(fiz3,tz);
427 fjptrA = f+j_coord_offsetA;
428 fjptrB = f+j_coord_offsetB;
429 fjptrC = f+j_coord_offsetC;
430 fjptrD = f+j_coord_offsetD;
431 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
435 /* Inner loop uses 164 flops */
441 /* Get j neighbor index, and coordinate index */
442 jnrlistA = jjnr[jidx];
443 jnrlistB = jjnr[jidx+1];
444 jnrlistC = jjnr[jidx+2];
445 jnrlistD = jjnr[jidx+3];
446 /* Sign of each element will be negative for non-real atoms.
447 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
448 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
450 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
451 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
452 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
453 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
454 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
455 j_coord_offsetA = DIM*jnrA;
456 j_coord_offsetB = DIM*jnrB;
457 j_coord_offsetC = DIM*jnrC;
458 j_coord_offsetD = DIM*jnrD;
460 /* load j atom coordinates */
461 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
462 x+j_coord_offsetC,x+j_coord_offsetD,
465 /* Calculate displacement vector */
466 dx00 = _mm_sub_ps(ix0,jx0);
467 dy00 = _mm_sub_ps(iy0,jy0);
468 dz00 = _mm_sub_ps(iz0,jz0);
469 dx10 = _mm_sub_ps(ix1,jx0);
470 dy10 = _mm_sub_ps(iy1,jy0);
471 dz10 = _mm_sub_ps(iz1,jz0);
472 dx20 = _mm_sub_ps(ix2,jx0);
473 dy20 = _mm_sub_ps(iy2,jy0);
474 dz20 = _mm_sub_ps(iz2,jz0);
475 dx30 = _mm_sub_ps(ix3,jx0);
476 dy30 = _mm_sub_ps(iy3,jy0);
477 dz30 = _mm_sub_ps(iz3,jz0);
479 /* Calculate squared distance and things based on it */
480 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
481 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
482 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
483 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
485 rinv00 = gmx_mm_invsqrt_ps(rsq00);
486 rinv10 = gmx_mm_invsqrt_ps(rsq10);
487 rinv20 = gmx_mm_invsqrt_ps(rsq20);
488 rinv30 = gmx_mm_invsqrt_ps(rsq30);
490 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
491 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
492 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
494 /* Load parameters for j particles */
495 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
496 charge+jnrC+0,charge+jnrD+0);
497 vdwjidx0A = 2*vdwtype[jnrA+0];
498 vdwjidx0B = 2*vdwtype[jnrB+0];
499 vdwjidx0C = 2*vdwtype[jnrC+0];
500 vdwjidx0D = 2*vdwtype[jnrD+0];
502 /**************************
503 * CALCULATE INTERACTIONS *
504 **************************/
506 r00 = _mm_mul_ps(rsq00,rinv00);
507 r00 = _mm_andnot_ps(dummy_mask,r00);
509 /* Compute parameters for interactions between i and j atoms */
510 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
511 vdwparam+vdwioffset0+vdwjidx0B,
512 vdwparam+vdwioffset0+vdwjidx0C,
513 vdwparam+vdwioffset0+vdwjidx0D,
516 /* Calculate table index by multiplying r with table scale and truncate to integer */
517 rt = _mm_mul_ps(r00,vftabscale);
518 vfitab = _mm_cvttps_epi32(rt);
519 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
520 vfitab = _mm_slli_epi32(vfitab,3);
522 /* CUBIC SPLINE TABLE DISPERSION */
523 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
524 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
525 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
526 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
527 _MM_TRANSPOSE4_PS(Y,F,G,H);
528 Heps = _mm_mul_ps(vfeps,H);
529 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
530 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
531 vvdw6 = _mm_mul_ps(c6_00,VV);
532 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
533 fvdw6 = _mm_mul_ps(c6_00,FF);
535 /* CUBIC SPLINE TABLE REPULSION */
536 vfitab = _mm_add_epi32(vfitab,ifour);
537 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
538 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
539 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
540 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
541 _MM_TRANSPOSE4_PS(Y,F,G,H);
542 Heps = _mm_mul_ps(vfeps,H);
543 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
544 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
545 vvdw12 = _mm_mul_ps(c12_00,VV);
546 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
547 fvdw12 = _mm_mul_ps(c12_00,FF);
548 vvdw = _mm_add_ps(vvdw12,vvdw6);
549 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
551 /* Update potential sum for this i atom from the interaction with this j atom. */
552 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
553 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
557 fscal = _mm_andnot_ps(dummy_mask,fscal);
559 /* Calculate temporary vectorial force */
560 tx = _mm_mul_ps(fscal,dx00);
561 ty = _mm_mul_ps(fscal,dy00);
562 tz = _mm_mul_ps(fscal,dz00);
564 /* Update vectorial force */
565 fix0 = _mm_add_ps(fix0,tx);
566 fiy0 = _mm_add_ps(fiy0,ty);
567 fiz0 = _mm_add_ps(fiz0,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 if (gmx_mm_any_lt(rsq10,rcutoff2))
582 /* Compute parameters for interactions between i and j atoms */
583 qq10 = _mm_mul_ps(iq1,jq0);
585 /* REACTION-FIELD ELECTROSTATICS */
586 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
587 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
589 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
591 /* Update potential sum for this i atom from the interaction with this j atom. */
592 velec = _mm_and_ps(velec,cutoff_mask);
593 velec = _mm_andnot_ps(dummy_mask,velec);
594 velecsum = _mm_add_ps(velecsum,velec);
598 fscal = _mm_and_ps(fscal,cutoff_mask);
600 fscal = _mm_andnot_ps(dummy_mask,fscal);
602 /* Calculate temporary vectorial force */
603 tx = _mm_mul_ps(fscal,dx10);
604 ty = _mm_mul_ps(fscal,dy10);
605 tz = _mm_mul_ps(fscal,dz10);
607 /* Update vectorial force */
608 fix1 = _mm_add_ps(fix1,tx);
609 fiy1 = _mm_add_ps(fiy1,ty);
610 fiz1 = _mm_add_ps(fiz1,tz);
612 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
613 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
614 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
615 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
616 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
620 /**************************
621 * CALCULATE INTERACTIONS *
622 **************************/
624 if (gmx_mm_any_lt(rsq20,rcutoff2))
627 /* Compute parameters for interactions between i and j atoms */
628 qq20 = _mm_mul_ps(iq2,jq0);
630 /* REACTION-FIELD ELECTROSTATICS */
631 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
632 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
634 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
636 /* Update potential sum for this i atom from the interaction with this j atom. */
637 velec = _mm_and_ps(velec,cutoff_mask);
638 velec = _mm_andnot_ps(dummy_mask,velec);
639 velecsum = _mm_add_ps(velecsum,velec);
643 fscal = _mm_and_ps(fscal,cutoff_mask);
645 fscal = _mm_andnot_ps(dummy_mask,fscal);
647 /* Calculate temporary vectorial force */
648 tx = _mm_mul_ps(fscal,dx20);
649 ty = _mm_mul_ps(fscal,dy20);
650 tz = _mm_mul_ps(fscal,dz20);
652 /* Update vectorial force */
653 fix2 = _mm_add_ps(fix2,tx);
654 fiy2 = _mm_add_ps(fiy2,ty);
655 fiz2 = _mm_add_ps(fiz2,tz);
657 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
658 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
659 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
660 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
661 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
665 /**************************
666 * CALCULATE INTERACTIONS *
667 **************************/
669 if (gmx_mm_any_lt(rsq30,rcutoff2))
672 /* Compute parameters for interactions between i and j atoms */
673 qq30 = _mm_mul_ps(iq3,jq0);
675 /* REACTION-FIELD ELECTROSTATICS */
676 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
677 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
679 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
681 /* Update potential sum for this i atom from the interaction with this j atom. */
682 velec = _mm_and_ps(velec,cutoff_mask);
683 velec = _mm_andnot_ps(dummy_mask,velec);
684 velecsum = _mm_add_ps(velecsum,velec);
688 fscal = _mm_and_ps(fscal,cutoff_mask);
690 fscal = _mm_andnot_ps(dummy_mask,fscal);
692 /* Calculate temporary vectorial force */
693 tx = _mm_mul_ps(fscal,dx30);
694 ty = _mm_mul_ps(fscal,dy30);
695 tz = _mm_mul_ps(fscal,dz30);
697 /* Update vectorial force */
698 fix3 = _mm_add_ps(fix3,tx);
699 fiy3 = _mm_add_ps(fiy3,ty);
700 fiz3 = _mm_add_ps(fiz3,tz);
702 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
703 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
704 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
705 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
706 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
710 /* Inner loop uses 165 flops */
713 /* End of innermost loop */
715 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
716 f+i_coord_offset,fshift+i_shift_offset);
719 /* Update potential energies */
720 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
721 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
723 /* Increment number of inner iterations */
724 inneriter += j_index_end - j_index_start;
726 /* Outer loop uses 26 flops */
729 /* Increment number of outer iterations */
732 /* Update outer/inner flops */
734 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*165);
737 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_sse2_single
738 * Electrostatics interaction: ReactionField
739 * VdW interaction: CubicSplineTable
740 * Geometry: Water4-Particle
741 * Calculate force/pot: Force
744 nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_sse2_single
745 (t_nblist * gmx_restrict nlist,
746 rvec * gmx_restrict xx,
747 rvec * gmx_restrict ff,
748 t_forcerec * gmx_restrict fr,
749 t_mdatoms * gmx_restrict mdatoms,
750 nb_kernel_data_t * gmx_restrict kernel_data,
751 t_nrnb * gmx_restrict nrnb)
753 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
754 * just 0 for non-waters.
755 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
756 * jnr indices corresponding to data put in the four positions in the SIMD register.
758 int i_shift_offset,i_coord_offset,outeriter,inneriter;
759 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
760 int jnrA,jnrB,jnrC,jnrD;
761 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
762 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
763 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
765 real *shiftvec,*fshift,*x,*f;
766 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
768 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
770 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
772 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
774 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
776 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
777 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
778 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
779 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
780 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
781 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
782 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
783 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
786 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
789 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
790 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
792 __m128i ifour = _mm_set1_epi32(4);
793 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
795 __m128 dummy_mask,cutoff_mask;
796 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
797 __m128 one = _mm_set1_ps(1.0);
798 __m128 two = _mm_set1_ps(2.0);
804 jindex = nlist->jindex;
806 shiftidx = nlist->shift;
808 shiftvec = fr->shift_vec[0];
809 fshift = fr->fshift[0];
810 facel = _mm_set1_ps(fr->epsfac);
811 charge = mdatoms->chargeA;
812 krf = _mm_set1_ps(fr->ic->k_rf);
813 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
814 crf = _mm_set1_ps(fr->ic->c_rf);
815 nvdwtype = fr->ntype;
817 vdwtype = mdatoms->typeA;
819 vftab = kernel_data->table_vdw->data;
820 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
822 /* Setup water-specific parameters */
823 inr = nlist->iinr[0];
824 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
825 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
826 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
827 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
829 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
830 rcutoff_scalar = fr->rcoulomb;
831 rcutoff = _mm_set1_ps(rcutoff_scalar);
832 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
834 /* Avoid stupid compiler warnings */
835 jnrA = jnrB = jnrC = jnrD = 0;
844 for(iidx=0;iidx<4*DIM;iidx++)
849 /* Start outer loop over neighborlists */
850 for(iidx=0; iidx<nri; iidx++)
852 /* Load shift vector for this list */
853 i_shift_offset = DIM*shiftidx[iidx];
855 /* Load limits for loop over neighbors */
856 j_index_start = jindex[iidx];
857 j_index_end = jindex[iidx+1];
859 /* Get outer coordinate index */
861 i_coord_offset = DIM*inr;
863 /* Load i particle coords and add shift vector */
864 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
865 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
867 fix0 = _mm_setzero_ps();
868 fiy0 = _mm_setzero_ps();
869 fiz0 = _mm_setzero_ps();
870 fix1 = _mm_setzero_ps();
871 fiy1 = _mm_setzero_ps();
872 fiz1 = _mm_setzero_ps();
873 fix2 = _mm_setzero_ps();
874 fiy2 = _mm_setzero_ps();
875 fiz2 = _mm_setzero_ps();
876 fix3 = _mm_setzero_ps();
877 fiy3 = _mm_setzero_ps();
878 fiz3 = _mm_setzero_ps();
880 /* Start inner kernel loop */
881 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
884 /* Get j neighbor index, and coordinate index */
889 j_coord_offsetA = DIM*jnrA;
890 j_coord_offsetB = DIM*jnrB;
891 j_coord_offsetC = DIM*jnrC;
892 j_coord_offsetD = DIM*jnrD;
894 /* load j atom coordinates */
895 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
896 x+j_coord_offsetC,x+j_coord_offsetD,
899 /* Calculate displacement vector */
900 dx00 = _mm_sub_ps(ix0,jx0);
901 dy00 = _mm_sub_ps(iy0,jy0);
902 dz00 = _mm_sub_ps(iz0,jz0);
903 dx10 = _mm_sub_ps(ix1,jx0);
904 dy10 = _mm_sub_ps(iy1,jy0);
905 dz10 = _mm_sub_ps(iz1,jz0);
906 dx20 = _mm_sub_ps(ix2,jx0);
907 dy20 = _mm_sub_ps(iy2,jy0);
908 dz20 = _mm_sub_ps(iz2,jz0);
909 dx30 = _mm_sub_ps(ix3,jx0);
910 dy30 = _mm_sub_ps(iy3,jy0);
911 dz30 = _mm_sub_ps(iz3,jz0);
913 /* Calculate squared distance and things based on it */
914 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
915 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
916 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
917 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
919 rinv00 = gmx_mm_invsqrt_ps(rsq00);
920 rinv10 = gmx_mm_invsqrt_ps(rsq10);
921 rinv20 = gmx_mm_invsqrt_ps(rsq20);
922 rinv30 = gmx_mm_invsqrt_ps(rsq30);
924 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
925 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
926 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
928 /* Load parameters for j particles */
929 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
930 charge+jnrC+0,charge+jnrD+0);
931 vdwjidx0A = 2*vdwtype[jnrA+0];
932 vdwjidx0B = 2*vdwtype[jnrB+0];
933 vdwjidx0C = 2*vdwtype[jnrC+0];
934 vdwjidx0D = 2*vdwtype[jnrD+0];
936 /**************************
937 * CALCULATE INTERACTIONS *
938 **************************/
940 r00 = _mm_mul_ps(rsq00,rinv00);
942 /* Compute parameters for interactions between i and j atoms */
943 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
944 vdwparam+vdwioffset0+vdwjidx0B,
945 vdwparam+vdwioffset0+vdwjidx0C,
946 vdwparam+vdwioffset0+vdwjidx0D,
949 /* Calculate table index by multiplying r with table scale and truncate to integer */
950 rt = _mm_mul_ps(r00,vftabscale);
951 vfitab = _mm_cvttps_epi32(rt);
952 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
953 vfitab = _mm_slli_epi32(vfitab,3);
955 /* CUBIC SPLINE TABLE DISPERSION */
956 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
957 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
958 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
959 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
960 _MM_TRANSPOSE4_PS(Y,F,G,H);
961 Heps = _mm_mul_ps(vfeps,H);
962 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
963 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
964 fvdw6 = _mm_mul_ps(c6_00,FF);
966 /* CUBIC SPLINE TABLE REPULSION */
967 vfitab = _mm_add_epi32(vfitab,ifour);
968 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
969 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
970 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
971 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
972 _MM_TRANSPOSE4_PS(Y,F,G,H);
973 Heps = _mm_mul_ps(vfeps,H);
974 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
975 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
976 fvdw12 = _mm_mul_ps(c12_00,FF);
977 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
981 /* Calculate temporary vectorial force */
982 tx = _mm_mul_ps(fscal,dx00);
983 ty = _mm_mul_ps(fscal,dy00);
984 tz = _mm_mul_ps(fscal,dz00);
986 /* Update vectorial force */
987 fix0 = _mm_add_ps(fix0,tx);
988 fiy0 = _mm_add_ps(fiy0,ty);
989 fiz0 = _mm_add_ps(fiz0,tz);
991 fjptrA = f+j_coord_offsetA;
992 fjptrB = f+j_coord_offsetB;
993 fjptrC = f+j_coord_offsetC;
994 fjptrD = f+j_coord_offsetD;
995 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
997 /**************************
998 * CALCULATE INTERACTIONS *
999 **************************/
1001 if (gmx_mm_any_lt(rsq10,rcutoff2))
1004 /* Compute parameters for interactions between i and j atoms */
1005 qq10 = _mm_mul_ps(iq1,jq0);
1007 /* REACTION-FIELD ELECTROSTATICS */
1008 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1010 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1014 fscal = _mm_and_ps(fscal,cutoff_mask);
1016 /* Calculate temporary vectorial force */
1017 tx = _mm_mul_ps(fscal,dx10);
1018 ty = _mm_mul_ps(fscal,dy10);
1019 tz = _mm_mul_ps(fscal,dz10);
1021 /* Update vectorial force */
1022 fix1 = _mm_add_ps(fix1,tx);
1023 fiy1 = _mm_add_ps(fiy1,ty);
1024 fiz1 = _mm_add_ps(fiz1,tz);
1026 fjptrA = f+j_coord_offsetA;
1027 fjptrB = f+j_coord_offsetB;
1028 fjptrC = f+j_coord_offsetC;
1029 fjptrD = f+j_coord_offsetD;
1030 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1034 /**************************
1035 * CALCULATE INTERACTIONS *
1036 **************************/
1038 if (gmx_mm_any_lt(rsq20,rcutoff2))
1041 /* Compute parameters for interactions between i and j atoms */
1042 qq20 = _mm_mul_ps(iq2,jq0);
1044 /* REACTION-FIELD ELECTROSTATICS */
1045 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1047 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1051 fscal = _mm_and_ps(fscal,cutoff_mask);
1053 /* Calculate temporary vectorial force */
1054 tx = _mm_mul_ps(fscal,dx20);
1055 ty = _mm_mul_ps(fscal,dy20);
1056 tz = _mm_mul_ps(fscal,dz20);
1058 /* Update vectorial force */
1059 fix2 = _mm_add_ps(fix2,tx);
1060 fiy2 = _mm_add_ps(fiy2,ty);
1061 fiz2 = _mm_add_ps(fiz2,tz);
1063 fjptrA = f+j_coord_offsetA;
1064 fjptrB = f+j_coord_offsetB;
1065 fjptrC = f+j_coord_offsetC;
1066 fjptrD = f+j_coord_offsetD;
1067 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1071 /**************************
1072 * CALCULATE INTERACTIONS *
1073 **************************/
1075 if (gmx_mm_any_lt(rsq30,rcutoff2))
1078 /* Compute parameters for interactions between i and j atoms */
1079 qq30 = _mm_mul_ps(iq3,jq0);
1081 /* REACTION-FIELD ELECTROSTATICS */
1082 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1084 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1088 fscal = _mm_and_ps(fscal,cutoff_mask);
1090 /* Calculate temporary vectorial force */
1091 tx = _mm_mul_ps(fscal,dx30);
1092 ty = _mm_mul_ps(fscal,dy30);
1093 tz = _mm_mul_ps(fscal,dz30);
1095 /* Update vectorial force */
1096 fix3 = _mm_add_ps(fix3,tx);
1097 fiy3 = _mm_add_ps(fiy3,ty);
1098 fiz3 = _mm_add_ps(fiz3,tz);
1100 fjptrA = f+j_coord_offsetA;
1101 fjptrB = f+j_coord_offsetB;
1102 fjptrC = f+j_coord_offsetC;
1103 fjptrD = f+j_coord_offsetD;
1104 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1108 /* Inner loop uses 138 flops */
1111 if(jidx<j_index_end)
1114 /* Get j neighbor index, and coordinate index */
1115 jnrlistA = jjnr[jidx];
1116 jnrlistB = jjnr[jidx+1];
1117 jnrlistC = jjnr[jidx+2];
1118 jnrlistD = jjnr[jidx+3];
1119 /* Sign of each element will be negative for non-real atoms.
1120 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1121 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1123 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1124 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1125 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1126 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1127 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1128 j_coord_offsetA = DIM*jnrA;
1129 j_coord_offsetB = DIM*jnrB;
1130 j_coord_offsetC = DIM*jnrC;
1131 j_coord_offsetD = DIM*jnrD;
1133 /* load j atom coordinates */
1134 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1135 x+j_coord_offsetC,x+j_coord_offsetD,
1138 /* Calculate displacement vector */
1139 dx00 = _mm_sub_ps(ix0,jx0);
1140 dy00 = _mm_sub_ps(iy0,jy0);
1141 dz00 = _mm_sub_ps(iz0,jz0);
1142 dx10 = _mm_sub_ps(ix1,jx0);
1143 dy10 = _mm_sub_ps(iy1,jy0);
1144 dz10 = _mm_sub_ps(iz1,jz0);
1145 dx20 = _mm_sub_ps(ix2,jx0);
1146 dy20 = _mm_sub_ps(iy2,jy0);
1147 dz20 = _mm_sub_ps(iz2,jz0);
1148 dx30 = _mm_sub_ps(ix3,jx0);
1149 dy30 = _mm_sub_ps(iy3,jy0);
1150 dz30 = _mm_sub_ps(iz3,jz0);
1152 /* Calculate squared distance and things based on it */
1153 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1154 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1155 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1156 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1158 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1159 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1160 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1161 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1163 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1164 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1165 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1167 /* Load parameters for j particles */
1168 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1169 charge+jnrC+0,charge+jnrD+0);
1170 vdwjidx0A = 2*vdwtype[jnrA+0];
1171 vdwjidx0B = 2*vdwtype[jnrB+0];
1172 vdwjidx0C = 2*vdwtype[jnrC+0];
1173 vdwjidx0D = 2*vdwtype[jnrD+0];
1175 /**************************
1176 * CALCULATE INTERACTIONS *
1177 **************************/
1179 r00 = _mm_mul_ps(rsq00,rinv00);
1180 r00 = _mm_andnot_ps(dummy_mask,r00);
1182 /* Compute parameters for interactions between i and j atoms */
1183 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1184 vdwparam+vdwioffset0+vdwjidx0B,
1185 vdwparam+vdwioffset0+vdwjidx0C,
1186 vdwparam+vdwioffset0+vdwjidx0D,
1189 /* Calculate table index by multiplying r with table scale and truncate to integer */
1190 rt = _mm_mul_ps(r00,vftabscale);
1191 vfitab = _mm_cvttps_epi32(rt);
1192 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1193 vfitab = _mm_slli_epi32(vfitab,3);
1195 /* CUBIC SPLINE TABLE DISPERSION */
1196 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1197 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1198 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1199 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1200 _MM_TRANSPOSE4_PS(Y,F,G,H);
1201 Heps = _mm_mul_ps(vfeps,H);
1202 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1203 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1204 fvdw6 = _mm_mul_ps(c6_00,FF);
1206 /* CUBIC SPLINE TABLE REPULSION */
1207 vfitab = _mm_add_epi32(vfitab,ifour);
1208 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1209 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1210 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1211 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1212 _MM_TRANSPOSE4_PS(Y,F,G,H);
1213 Heps = _mm_mul_ps(vfeps,H);
1214 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1215 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1216 fvdw12 = _mm_mul_ps(c12_00,FF);
1217 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1221 fscal = _mm_andnot_ps(dummy_mask,fscal);
1223 /* Calculate temporary vectorial force */
1224 tx = _mm_mul_ps(fscal,dx00);
1225 ty = _mm_mul_ps(fscal,dy00);
1226 tz = _mm_mul_ps(fscal,dz00);
1228 /* Update vectorial force */
1229 fix0 = _mm_add_ps(fix0,tx);
1230 fiy0 = _mm_add_ps(fiy0,ty);
1231 fiz0 = _mm_add_ps(fiz0,tz);
1233 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1234 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1235 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1236 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1237 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1239 /**************************
1240 * CALCULATE INTERACTIONS *
1241 **************************/
1243 if (gmx_mm_any_lt(rsq10,rcutoff2))
1246 /* Compute parameters for interactions between i and j atoms */
1247 qq10 = _mm_mul_ps(iq1,jq0);
1249 /* REACTION-FIELD ELECTROSTATICS */
1250 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1252 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1256 fscal = _mm_and_ps(fscal,cutoff_mask);
1258 fscal = _mm_andnot_ps(dummy_mask,fscal);
1260 /* Calculate temporary vectorial force */
1261 tx = _mm_mul_ps(fscal,dx10);
1262 ty = _mm_mul_ps(fscal,dy10);
1263 tz = _mm_mul_ps(fscal,dz10);
1265 /* Update vectorial force */
1266 fix1 = _mm_add_ps(fix1,tx);
1267 fiy1 = _mm_add_ps(fiy1,ty);
1268 fiz1 = _mm_add_ps(fiz1,tz);
1270 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1271 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1272 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1273 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1274 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1278 /**************************
1279 * CALCULATE INTERACTIONS *
1280 **************************/
1282 if (gmx_mm_any_lt(rsq20,rcutoff2))
1285 /* Compute parameters for interactions between i and j atoms */
1286 qq20 = _mm_mul_ps(iq2,jq0);
1288 /* REACTION-FIELD ELECTROSTATICS */
1289 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1291 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1295 fscal = _mm_and_ps(fscal,cutoff_mask);
1297 fscal = _mm_andnot_ps(dummy_mask,fscal);
1299 /* Calculate temporary vectorial force */
1300 tx = _mm_mul_ps(fscal,dx20);
1301 ty = _mm_mul_ps(fscal,dy20);
1302 tz = _mm_mul_ps(fscal,dz20);
1304 /* Update vectorial force */
1305 fix2 = _mm_add_ps(fix2,tx);
1306 fiy2 = _mm_add_ps(fiy2,ty);
1307 fiz2 = _mm_add_ps(fiz2,tz);
1309 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1310 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1311 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1312 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1313 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1317 /**************************
1318 * CALCULATE INTERACTIONS *
1319 **************************/
1321 if (gmx_mm_any_lt(rsq30,rcutoff2))
1324 /* Compute parameters for interactions between i and j atoms */
1325 qq30 = _mm_mul_ps(iq3,jq0);
1327 /* REACTION-FIELD ELECTROSTATICS */
1328 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1330 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1334 fscal = _mm_and_ps(fscal,cutoff_mask);
1336 fscal = _mm_andnot_ps(dummy_mask,fscal);
1338 /* Calculate temporary vectorial force */
1339 tx = _mm_mul_ps(fscal,dx30);
1340 ty = _mm_mul_ps(fscal,dy30);
1341 tz = _mm_mul_ps(fscal,dz30);
1343 /* Update vectorial force */
1344 fix3 = _mm_add_ps(fix3,tx);
1345 fiy3 = _mm_add_ps(fiy3,ty);
1346 fiz3 = _mm_add_ps(fiz3,tz);
1348 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1349 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1350 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1351 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1352 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1356 /* Inner loop uses 139 flops */
1359 /* End of innermost loop */
1361 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1362 f+i_coord_offset,fshift+i_shift_offset);
1364 /* Increment number of inner iterations */
1365 inneriter += j_index_end - j_index_start;
1367 /* Outer loop uses 24 flops */
1370 /* Increment number of outer iterations */
1373 /* Update outer/inner flops */
1375 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*139);