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 fjx0 = _mm_setzero_ps();
236 fjy0 = _mm_setzero_ps();
237 fjz0 = _mm_setzero_ps();
239 /**************************
240 * CALCULATE INTERACTIONS *
241 **************************/
243 r00 = _mm_mul_ps(rsq00,rinv00);
245 /* Compute parameters for interactions between i and j atoms */
246 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
247 vdwparam+vdwioffset0+vdwjidx0B,
248 vdwparam+vdwioffset0+vdwjidx0C,
249 vdwparam+vdwioffset0+vdwjidx0D,
252 /* Calculate table index by multiplying r with table scale and truncate to integer */
253 rt = _mm_mul_ps(r00,vftabscale);
254 vfitab = _mm_cvttps_epi32(rt);
255 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
256 vfitab = _mm_slli_epi32(vfitab,3);
258 /* CUBIC SPLINE TABLE DISPERSION */
259 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
260 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
261 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
262 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
263 _MM_TRANSPOSE4_PS(Y,F,G,H);
264 Heps = _mm_mul_ps(vfeps,H);
265 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
266 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
267 vvdw6 = _mm_mul_ps(c6_00,VV);
268 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
269 fvdw6 = _mm_mul_ps(c6_00,FF);
271 /* CUBIC SPLINE TABLE REPULSION */
272 vfitab = _mm_add_epi32(vfitab,ifour);
273 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
274 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
275 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
276 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
277 _MM_TRANSPOSE4_PS(Y,F,G,H);
278 Heps = _mm_mul_ps(vfeps,H);
279 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
280 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
281 vvdw12 = _mm_mul_ps(c12_00,VV);
282 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
283 fvdw12 = _mm_mul_ps(c12_00,FF);
284 vvdw = _mm_add_ps(vvdw12,vvdw6);
285 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
287 /* Update potential sum for this i atom from the interaction with this j atom. */
288 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
292 /* Calculate temporary vectorial force */
293 tx = _mm_mul_ps(fscal,dx00);
294 ty = _mm_mul_ps(fscal,dy00);
295 tz = _mm_mul_ps(fscal,dz00);
297 /* Update vectorial force */
298 fix0 = _mm_add_ps(fix0,tx);
299 fiy0 = _mm_add_ps(fiy0,ty);
300 fiz0 = _mm_add_ps(fiz0,tz);
302 fjx0 = _mm_add_ps(fjx0,tx);
303 fjy0 = _mm_add_ps(fjy0,ty);
304 fjz0 = _mm_add_ps(fjz0,tz);
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
310 /* Compute parameters for interactions between i and j atoms */
311 qq10 = _mm_mul_ps(iq1,jq0);
313 /* REACTION-FIELD ELECTROSTATICS */
314 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
315 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
317 /* Update potential sum for this i atom from the interaction with this j atom. */
318 velecsum = _mm_add_ps(velecsum,velec);
322 /* Calculate temporary vectorial force */
323 tx = _mm_mul_ps(fscal,dx10);
324 ty = _mm_mul_ps(fscal,dy10);
325 tz = _mm_mul_ps(fscal,dz10);
327 /* Update vectorial force */
328 fix1 = _mm_add_ps(fix1,tx);
329 fiy1 = _mm_add_ps(fiy1,ty);
330 fiz1 = _mm_add_ps(fiz1,tz);
332 fjx0 = _mm_add_ps(fjx0,tx);
333 fjy0 = _mm_add_ps(fjy0,ty);
334 fjz0 = _mm_add_ps(fjz0,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 fjx0 = _mm_add_ps(fjx0,tx);
363 fjy0 = _mm_add_ps(fjy0,ty);
364 fjz0 = _mm_add_ps(fjz0,tz);
366 /**************************
367 * CALCULATE INTERACTIONS *
368 **************************/
370 /* Compute parameters for interactions between i and j atoms */
371 qq30 = _mm_mul_ps(iq3,jq0);
373 /* REACTION-FIELD ELECTROSTATICS */
374 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
375 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
377 /* Update potential sum for this i atom from the interaction with this j atom. */
378 velecsum = _mm_add_ps(velecsum,velec);
382 /* Calculate temporary vectorial force */
383 tx = _mm_mul_ps(fscal,dx30);
384 ty = _mm_mul_ps(fscal,dy30);
385 tz = _mm_mul_ps(fscal,dz30);
387 /* Update vectorial force */
388 fix3 = _mm_add_ps(fix3,tx);
389 fiy3 = _mm_add_ps(fiy3,ty);
390 fiz3 = _mm_add_ps(fiz3,tz);
392 fjx0 = _mm_add_ps(fjx0,tx);
393 fjy0 = _mm_add_ps(fjy0,ty);
394 fjz0 = _mm_add_ps(fjz0,tz);
396 fjptrA = f+j_coord_offsetA;
397 fjptrB = f+j_coord_offsetB;
398 fjptrC = f+j_coord_offsetC;
399 fjptrD = f+j_coord_offsetD;
401 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
403 /* Inner loop uses 152 flops */
409 /* Get j neighbor index, and coordinate index */
410 jnrlistA = jjnr[jidx];
411 jnrlistB = jjnr[jidx+1];
412 jnrlistC = jjnr[jidx+2];
413 jnrlistD = jjnr[jidx+3];
414 /* Sign of each element will be negative for non-real atoms.
415 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
416 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
418 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
419 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
420 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
421 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
422 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
423 j_coord_offsetA = DIM*jnrA;
424 j_coord_offsetB = DIM*jnrB;
425 j_coord_offsetC = DIM*jnrC;
426 j_coord_offsetD = DIM*jnrD;
428 /* load j atom coordinates */
429 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
430 x+j_coord_offsetC,x+j_coord_offsetD,
433 /* Calculate displacement vector */
434 dx00 = _mm_sub_ps(ix0,jx0);
435 dy00 = _mm_sub_ps(iy0,jy0);
436 dz00 = _mm_sub_ps(iz0,jz0);
437 dx10 = _mm_sub_ps(ix1,jx0);
438 dy10 = _mm_sub_ps(iy1,jy0);
439 dz10 = _mm_sub_ps(iz1,jz0);
440 dx20 = _mm_sub_ps(ix2,jx0);
441 dy20 = _mm_sub_ps(iy2,jy0);
442 dz20 = _mm_sub_ps(iz2,jz0);
443 dx30 = _mm_sub_ps(ix3,jx0);
444 dy30 = _mm_sub_ps(iy3,jy0);
445 dz30 = _mm_sub_ps(iz3,jz0);
447 /* Calculate squared distance and things based on it */
448 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
449 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
450 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
451 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
453 rinv00 = gmx_mm_invsqrt_ps(rsq00);
454 rinv10 = gmx_mm_invsqrt_ps(rsq10);
455 rinv20 = gmx_mm_invsqrt_ps(rsq20);
456 rinv30 = gmx_mm_invsqrt_ps(rsq30);
458 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
459 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
460 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
462 /* Load parameters for j particles */
463 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
464 charge+jnrC+0,charge+jnrD+0);
465 vdwjidx0A = 2*vdwtype[jnrA+0];
466 vdwjidx0B = 2*vdwtype[jnrB+0];
467 vdwjidx0C = 2*vdwtype[jnrC+0];
468 vdwjidx0D = 2*vdwtype[jnrD+0];
470 fjx0 = _mm_setzero_ps();
471 fjy0 = _mm_setzero_ps();
472 fjz0 = _mm_setzero_ps();
474 /**************************
475 * CALCULATE INTERACTIONS *
476 **************************/
478 r00 = _mm_mul_ps(rsq00,rinv00);
479 r00 = _mm_andnot_ps(dummy_mask,r00);
481 /* Compute parameters for interactions between i and j atoms */
482 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
483 vdwparam+vdwioffset0+vdwjidx0B,
484 vdwparam+vdwioffset0+vdwjidx0C,
485 vdwparam+vdwioffset0+vdwjidx0D,
488 /* Calculate table index by multiplying r with table scale and truncate to integer */
489 rt = _mm_mul_ps(r00,vftabscale);
490 vfitab = _mm_cvttps_epi32(rt);
491 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
492 vfitab = _mm_slli_epi32(vfitab,3);
494 /* CUBIC SPLINE TABLE DISPERSION */
495 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
496 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
497 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
498 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
499 _MM_TRANSPOSE4_PS(Y,F,G,H);
500 Heps = _mm_mul_ps(vfeps,H);
501 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
502 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
503 vvdw6 = _mm_mul_ps(c6_00,VV);
504 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
505 fvdw6 = _mm_mul_ps(c6_00,FF);
507 /* CUBIC SPLINE TABLE REPULSION */
508 vfitab = _mm_add_epi32(vfitab,ifour);
509 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
510 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
511 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
512 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
513 _MM_TRANSPOSE4_PS(Y,F,G,H);
514 Heps = _mm_mul_ps(vfeps,H);
515 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
516 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
517 vvdw12 = _mm_mul_ps(c12_00,VV);
518 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
519 fvdw12 = _mm_mul_ps(c12_00,FF);
520 vvdw = _mm_add_ps(vvdw12,vvdw6);
521 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
523 /* Update potential sum for this i atom from the interaction with this j atom. */
524 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
525 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
529 fscal = _mm_andnot_ps(dummy_mask,fscal);
531 /* Calculate temporary vectorial force */
532 tx = _mm_mul_ps(fscal,dx00);
533 ty = _mm_mul_ps(fscal,dy00);
534 tz = _mm_mul_ps(fscal,dz00);
536 /* Update vectorial force */
537 fix0 = _mm_add_ps(fix0,tx);
538 fiy0 = _mm_add_ps(fiy0,ty);
539 fiz0 = _mm_add_ps(fiz0,tz);
541 fjx0 = _mm_add_ps(fjx0,tx);
542 fjy0 = _mm_add_ps(fjy0,ty);
543 fjz0 = _mm_add_ps(fjz0,tz);
545 /**************************
546 * CALCULATE INTERACTIONS *
547 **************************/
549 /* Compute parameters for interactions between i and j atoms */
550 qq10 = _mm_mul_ps(iq1,jq0);
552 /* REACTION-FIELD ELECTROSTATICS */
553 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
554 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
556 /* Update potential sum for this i atom from the interaction with this j atom. */
557 velec = _mm_andnot_ps(dummy_mask,velec);
558 velecsum = _mm_add_ps(velecsum,velec);
562 fscal = _mm_andnot_ps(dummy_mask,fscal);
564 /* Calculate temporary vectorial force */
565 tx = _mm_mul_ps(fscal,dx10);
566 ty = _mm_mul_ps(fscal,dy10);
567 tz = _mm_mul_ps(fscal,dz10);
569 /* Update vectorial force */
570 fix1 = _mm_add_ps(fix1,tx);
571 fiy1 = _mm_add_ps(fiy1,ty);
572 fiz1 = _mm_add_ps(fiz1,tz);
574 fjx0 = _mm_add_ps(fjx0,tx);
575 fjy0 = _mm_add_ps(fjy0,ty);
576 fjz0 = _mm_add_ps(fjz0,tz);
578 /**************************
579 * CALCULATE INTERACTIONS *
580 **************************/
582 /* Compute parameters for interactions between i and j atoms */
583 qq20 = _mm_mul_ps(iq2,jq0);
585 /* REACTION-FIELD ELECTROSTATICS */
586 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
587 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
589 /* Update potential sum for this i atom from the interaction with this j atom. */
590 velec = _mm_andnot_ps(dummy_mask,velec);
591 velecsum = _mm_add_ps(velecsum,velec);
595 fscal = _mm_andnot_ps(dummy_mask,fscal);
597 /* Calculate temporary vectorial force */
598 tx = _mm_mul_ps(fscal,dx20);
599 ty = _mm_mul_ps(fscal,dy20);
600 tz = _mm_mul_ps(fscal,dz20);
602 /* Update vectorial force */
603 fix2 = _mm_add_ps(fix2,tx);
604 fiy2 = _mm_add_ps(fiy2,ty);
605 fiz2 = _mm_add_ps(fiz2,tz);
607 fjx0 = _mm_add_ps(fjx0,tx);
608 fjy0 = _mm_add_ps(fjy0,ty);
609 fjz0 = _mm_add_ps(fjz0,tz);
611 /**************************
612 * CALCULATE INTERACTIONS *
613 **************************/
615 /* Compute parameters for interactions between i and j atoms */
616 qq30 = _mm_mul_ps(iq3,jq0);
618 /* REACTION-FIELD ELECTROSTATICS */
619 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
620 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
622 /* Update potential sum for this i atom from the interaction with this j atom. */
623 velec = _mm_andnot_ps(dummy_mask,velec);
624 velecsum = _mm_add_ps(velecsum,velec);
628 fscal = _mm_andnot_ps(dummy_mask,fscal);
630 /* Calculate temporary vectorial force */
631 tx = _mm_mul_ps(fscal,dx30);
632 ty = _mm_mul_ps(fscal,dy30);
633 tz = _mm_mul_ps(fscal,dz30);
635 /* Update vectorial force */
636 fix3 = _mm_add_ps(fix3,tx);
637 fiy3 = _mm_add_ps(fiy3,ty);
638 fiz3 = _mm_add_ps(fiz3,tz);
640 fjx0 = _mm_add_ps(fjx0,tx);
641 fjy0 = _mm_add_ps(fjy0,ty);
642 fjz0 = _mm_add_ps(fjz0,tz);
644 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
645 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
646 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
647 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
649 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
651 /* Inner loop uses 153 flops */
654 /* End of innermost loop */
656 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
657 f+i_coord_offset,fshift+i_shift_offset);
660 /* Update potential energies */
661 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
662 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
664 /* Increment number of inner iterations */
665 inneriter += j_index_end - j_index_start;
667 /* Outer loop uses 26 flops */
670 /* Increment number of outer iterations */
673 /* Update outer/inner flops */
675 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*153);
678 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_sse4_1_single
679 * Electrostatics interaction: ReactionField
680 * VdW interaction: CubicSplineTable
681 * Geometry: Water4-Particle
682 * Calculate force/pot: Force
685 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_sse4_1_single
686 (t_nblist * gmx_restrict nlist,
687 rvec * gmx_restrict xx,
688 rvec * gmx_restrict ff,
689 t_forcerec * gmx_restrict fr,
690 t_mdatoms * gmx_restrict mdatoms,
691 nb_kernel_data_t * gmx_restrict kernel_data,
692 t_nrnb * gmx_restrict nrnb)
694 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
695 * just 0 for non-waters.
696 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
697 * jnr indices corresponding to data put in the four positions in the SIMD register.
699 int i_shift_offset,i_coord_offset,outeriter,inneriter;
700 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
701 int jnrA,jnrB,jnrC,jnrD;
702 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
703 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
704 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
706 real *shiftvec,*fshift,*x,*f;
707 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
709 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
711 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
713 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
715 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
717 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
718 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
719 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
720 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
721 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
722 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
723 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
724 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
727 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
730 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
731 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
733 __m128i ifour = _mm_set1_epi32(4);
734 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
736 __m128 dummy_mask,cutoff_mask;
737 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
738 __m128 one = _mm_set1_ps(1.0);
739 __m128 two = _mm_set1_ps(2.0);
745 jindex = nlist->jindex;
747 shiftidx = nlist->shift;
749 shiftvec = fr->shift_vec[0];
750 fshift = fr->fshift[0];
751 facel = _mm_set1_ps(fr->epsfac);
752 charge = mdatoms->chargeA;
753 krf = _mm_set1_ps(fr->ic->k_rf);
754 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
755 crf = _mm_set1_ps(fr->ic->c_rf);
756 nvdwtype = fr->ntype;
758 vdwtype = mdatoms->typeA;
760 vftab = kernel_data->table_vdw->data;
761 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
763 /* Setup water-specific parameters */
764 inr = nlist->iinr[0];
765 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
766 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
767 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
768 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
770 /* Avoid stupid compiler warnings */
771 jnrA = jnrB = jnrC = jnrD = 0;
780 for(iidx=0;iidx<4*DIM;iidx++)
785 /* Start outer loop over neighborlists */
786 for(iidx=0; iidx<nri; iidx++)
788 /* Load shift vector for this list */
789 i_shift_offset = DIM*shiftidx[iidx];
791 /* Load limits for loop over neighbors */
792 j_index_start = jindex[iidx];
793 j_index_end = jindex[iidx+1];
795 /* Get outer coordinate index */
797 i_coord_offset = DIM*inr;
799 /* Load i particle coords and add shift vector */
800 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
801 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
803 fix0 = _mm_setzero_ps();
804 fiy0 = _mm_setzero_ps();
805 fiz0 = _mm_setzero_ps();
806 fix1 = _mm_setzero_ps();
807 fiy1 = _mm_setzero_ps();
808 fiz1 = _mm_setzero_ps();
809 fix2 = _mm_setzero_ps();
810 fiy2 = _mm_setzero_ps();
811 fiz2 = _mm_setzero_ps();
812 fix3 = _mm_setzero_ps();
813 fiy3 = _mm_setzero_ps();
814 fiz3 = _mm_setzero_ps();
816 /* Start inner kernel loop */
817 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
820 /* Get j neighbor index, and coordinate index */
825 j_coord_offsetA = DIM*jnrA;
826 j_coord_offsetB = DIM*jnrB;
827 j_coord_offsetC = DIM*jnrC;
828 j_coord_offsetD = DIM*jnrD;
830 /* load j atom coordinates */
831 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
832 x+j_coord_offsetC,x+j_coord_offsetD,
835 /* Calculate displacement vector */
836 dx00 = _mm_sub_ps(ix0,jx0);
837 dy00 = _mm_sub_ps(iy0,jy0);
838 dz00 = _mm_sub_ps(iz0,jz0);
839 dx10 = _mm_sub_ps(ix1,jx0);
840 dy10 = _mm_sub_ps(iy1,jy0);
841 dz10 = _mm_sub_ps(iz1,jz0);
842 dx20 = _mm_sub_ps(ix2,jx0);
843 dy20 = _mm_sub_ps(iy2,jy0);
844 dz20 = _mm_sub_ps(iz2,jz0);
845 dx30 = _mm_sub_ps(ix3,jx0);
846 dy30 = _mm_sub_ps(iy3,jy0);
847 dz30 = _mm_sub_ps(iz3,jz0);
849 /* Calculate squared distance and things based on it */
850 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
851 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
852 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
853 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
855 rinv00 = gmx_mm_invsqrt_ps(rsq00);
856 rinv10 = gmx_mm_invsqrt_ps(rsq10);
857 rinv20 = gmx_mm_invsqrt_ps(rsq20);
858 rinv30 = gmx_mm_invsqrt_ps(rsq30);
860 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
861 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
862 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
864 /* Load parameters for j particles */
865 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
866 charge+jnrC+0,charge+jnrD+0);
867 vdwjidx0A = 2*vdwtype[jnrA+0];
868 vdwjidx0B = 2*vdwtype[jnrB+0];
869 vdwjidx0C = 2*vdwtype[jnrC+0];
870 vdwjidx0D = 2*vdwtype[jnrD+0];
872 fjx0 = _mm_setzero_ps();
873 fjy0 = _mm_setzero_ps();
874 fjz0 = _mm_setzero_ps();
876 /**************************
877 * CALCULATE INTERACTIONS *
878 **************************/
880 r00 = _mm_mul_ps(rsq00,rinv00);
882 /* Compute parameters for interactions between i and j atoms */
883 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
884 vdwparam+vdwioffset0+vdwjidx0B,
885 vdwparam+vdwioffset0+vdwjidx0C,
886 vdwparam+vdwioffset0+vdwjidx0D,
889 /* Calculate table index by multiplying r with table scale and truncate to integer */
890 rt = _mm_mul_ps(r00,vftabscale);
891 vfitab = _mm_cvttps_epi32(rt);
892 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
893 vfitab = _mm_slli_epi32(vfitab,3);
895 /* CUBIC SPLINE TABLE DISPERSION */
896 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
897 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
898 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
899 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
900 _MM_TRANSPOSE4_PS(Y,F,G,H);
901 Heps = _mm_mul_ps(vfeps,H);
902 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
903 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
904 fvdw6 = _mm_mul_ps(c6_00,FF);
906 /* CUBIC SPLINE TABLE REPULSION */
907 vfitab = _mm_add_epi32(vfitab,ifour);
908 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
909 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
910 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
911 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
912 _MM_TRANSPOSE4_PS(Y,F,G,H);
913 Heps = _mm_mul_ps(vfeps,H);
914 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
915 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
916 fvdw12 = _mm_mul_ps(c12_00,FF);
917 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
921 /* Calculate temporary vectorial force */
922 tx = _mm_mul_ps(fscal,dx00);
923 ty = _mm_mul_ps(fscal,dy00);
924 tz = _mm_mul_ps(fscal,dz00);
926 /* Update vectorial force */
927 fix0 = _mm_add_ps(fix0,tx);
928 fiy0 = _mm_add_ps(fiy0,ty);
929 fiz0 = _mm_add_ps(fiz0,tz);
931 fjx0 = _mm_add_ps(fjx0,tx);
932 fjy0 = _mm_add_ps(fjy0,ty);
933 fjz0 = _mm_add_ps(fjz0,tz);
935 /**************************
936 * CALCULATE INTERACTIONS *
937 **************************/
939 /* Compute parameters for interactions between i and j atoms */
940 qq10 = _mm_mul_ps(iq1,jq0);
942 /* REACTION-FIELD ELECTROSTATICS */
943 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
947 /* Calculate temporary vectorial force */
948 tx = _mm_mul_ps(fscal,dx10);
949 ty = _mm_mul_ps(fscal,dy10);
950 tz = _mm_mul_ps(fscal,dz10);
952 /* Update vectorial force */
953 fix1 = _mm_add_ps(fix1,tx);
954 fiy1 = _mm_add_ps(fiy1,ty);
955 fiz1 = _mm_add_ps(fiz1,tz);
957 fjx0 = _mm_add_ps(fjx0,tx);
958 fjy0 = _mm_add_ps(fjy0,ty);
959 fjz0 = _mm_add_ps(fjz0,tz);
961 /**************************
962 * CALCULATE INTERACTIONS *
963 **************************/
965 /* Compute parameters for interactions between i and j atoms */
966 qq20 = _mm_mul_ps(iq2,jq0);
968 /* REACTION-FIELD ELECTROSTATICS */
969 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
973 /* Calculate temporary vectorial force */
974 tx = _mm_mul_ps(fscal,dx20);
975 ty = _mm_mul_ps(fscal,dy20);
976 tz = _mm_mul_ps(fscal,dz20);
978 /* Update vectorial force */
979 fix2 = _mm_add_ps(fix2,tx);
980 fiy2 = _mm_add_ps(fiy2,ty);
981 fiz2 = _mm_add_ps(fiz2,tz);
983 fjx0 = _mm_add_ps(fjx0,tx);
984 fjy0 = _mm_add_ps(fjy0,ty);
985 fjz0 = _mm_add_ps(fjz0,tz);
987 /**************************
988 * CALCULATE INTERACTIONS *
989 **************************/
991 /* Compute parameters for interactions between i and j atoms */
992 qq30 = _mm_mul_ps(iq3,jq0);
994 /* REACTION-FIELD ELECTROSTATICS */
995 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
999 /* Calculate temporary vectorial force */
1000 tx = _mm_mul_ps(fscal,dx30);
1001 ty = _mm_mul_ps(fscal,dy30);
1002 tz = _mm_mul_ps(fscal,dz30);
1004 /* Update vectorial force */
1005 fix3 = _mm_add_ps(fix3,tx);
1006 fiy3 = _mm_add_ps(fiy3,ty);
1007 fiz3 = _mm_add_ps(fiz3,tz);
1009 fjx0 = _mm_add_ps(fjx0,tx);
1010 fjy0 = _mm_add_ps(fjy0,ty);
1011 fjz0 = _mm_add_ps(fjz0,tz);
1013 fjptrA = f+j_coord_offsetA;
1014 fjptrB = f+j_coord_offsetB;
1015 fjptrC = f+j_coord_offsetC;
1016 fjptrD = f+j_coord_offsetD;
1018 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1020 /* Inner loop uses 129 flops */
1023 if(jidx<j_index_end)
1026 /* Get j neighbor index, and coordinate index */
1027 jnrlistA = jjnr[jidx];
1028 jnrlistB = jjnr[jidx+1];
1029 jnrlistC = jjnr[jidx+2];
1030 jnrlistD = jjnr[jidx+3];
1031 /* Sign of each element will be negative for non-real atoms.
1032 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1033 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1035 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1036 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1037 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1038 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1039 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1040 j_coord_offsetA = DIM*jnrA;
1041 j_coord_offsetB = DIM*jnrB;
1042 j_coord_offsetC = DIM*jnrC;
1043 j_coord_offsetD = DIM*jnrD;
1045 /* load j atom coordinates */
1046 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1047 x+j_coord_offsetC,x+j_coord_offsetD,
1050 /* Calculate displacement vector */
1051 dx00 = _mm_sub_ps(ix0,jx0);
1052 dy00 = _mm_sub_ps(iy0,jy0);
1053 dz00 = _mm_sub_ps(iz0,jz0);
1054 dx10 = _mm_sub_ps(ix1,jx0);
1055 dy10 = _mm_sub_ps(iy1,jy0);
1056 dz10 = _mm_sub_ps(iz1,jz0);
1057 dx20 = _mm_sub_ps(ix2,jx0);
1058 dy20 = _mm_sub_ps(iy2,jy0);
1059 dz20 = _mm_sub_ps(iz2,jz0);
1060 dx30 = _mm_sub_ps(ix3,jx0);
1061 dy30 = _mm_sub_ps(iy3,jy0);
1062 dz30 = _mm_sub_ps(iz3,jz0);
1064 /* Calculate squared distance and things based on it */
1065 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1066 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1067 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1068 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1070 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1071 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1072 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1073 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1075 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1076 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1077 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1079 /* Load parameters for j particles */
1080 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1081 charge+jnrC+0,charge+jnrD+0);
1082 vdwjidx0A = 2*vdwtype[jnrA+0];
1083 vdwjidx0B = 2*vdwtype[jnrB+0];
1084 vdwjidx0C = 2*vdwtype[jnrC+0];
1085 vdwjidx0D = 2*vdwtype[jnrD+0];
1087 fjx0 = _mm_setzero_ps();
1088 fjy0 = _mm_setzero_ps();
1089 fjz0 = _mm_setzero_ps();
1091 /**************************
1092 * CALCULATE INTERACTIONS *
1093 **************************/
1095 r00 = _mm_mul_ps(rsq00,rinv00);
1096 r00 = _mm_andnot_ps(dummy_mask,r00);
1098 /* Compute parameters for interactions between i and j atoms */
1099 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1100 vdwparam+vdwioffset0+vdwjidx0B,
1101 vdwparam+vdwioffset0+vdwjidx0C,
1102 vdwparam+vdwioffset0+vdwjidx0D,
1105 /* Calculate table index by multiplying r with table scale and truncate to integer */
1106 rt = _mm_mul_ps(r00,vftabscale);
1107 vfitab = _mm_cvttps_epi32(rt);
1108 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1109 vfitab = _mm_slli_epi32(vfitab,3);
1111 /* CUBIC SPLINE TABLE DISPERSION */
1112 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1113 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1114 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1115 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1116 _MM_TRANSPOSE4_PS(Y,F,G,H);
1117 Heps = _mm_mul_ps(vfeps,H);
1118 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1119 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1120 fvdw6 = _mm_mul_ps(c6_00,FF);
1122 /* CUBIC SPLINE TABLE REPULSION */
1123 vfitab = _mm_add_epi32(vfitab,ifour);
1124 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1125 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1126 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1127 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1128 _MM_TRANSPOSE4_PS(Y,F,G,H);
1129 Heps = _mm_mul_ps(vfeps,H);
1130 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1131 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1132 fvdw12 = _mm_mul_ps(c12_00,FF);
1133 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1137 fscal = _mm_andnot_ps(dummy_mask,fscal);
1139 /* Calculate temporary vectorial force */
1140 tx = _mm_mul_ps(fscal,dx00);
1141 ty = _mm_mul_ps(fscal,dy00);
1142 tz = _mm_mul_ps(fscal,dz00);
1144 /* Update vectorial force */
1145 fix0 = _mm_add_ps(fix0,tx);
1146 fiy0 = _mm_add_ps(fiy0,ty);
1147 fiz0 = _mm_add_ps(fiz0,tz);
1149 fjx0 = _mm_add_ps(fjx0,tx);
1150 fjy0 = _mm_add_ps(fjy0,ty);
1151 fjz0 = _mm_add_ps(fjz0,tz);
1153 /**************************
1154 * CALCULATE INTERACTIONS *
1155 **************************/
1157 /* Compute parameters for interactions between i and j atoms */
1158 qq10 = _mm_mul_ps(iq1,jq0);
1160 /* REACTION-FIELD ELECTROSTATICS */
1161 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1165 fscal = _mm_andnot_ps(dummy_mask,fscal);
1167 /* Calculate temporary vectorial force */
1168 tx = _mm_mul_ps(fscal,dx10);
1169 ty = _mm_mul_ps(fscal,dy10);
1170 tz = _mm_mul_ps(fscal,dz10);
1172 /* Update vectorial force */
1173 fix1 = _mm_add_ps(fix1,tx);
1174 fiy1 = _mm_add_ps(fiy1,ty);
1175 fiz1 = _mm_add_ps(fiz1,tz);
1177 fjx0 = _mm_add_ps(fjx0,tx);
1178 fjy0 = _mm_add_ps(fjy0,ty);
1179 fjz0 = _mm_add_ps(fjz0,tz);
1181 /**************************
1182 * CALCULATE INTERACTIONS *
1183 **************************/
1185 /* Compute parameters for interactions between i and j atoms */
1186 qq20 = _mm_mul_ps(iq2,jq0);
1188 /* REACTION-FIELD ELECTROSTATICS */
1189 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1193 fscal = _mm_andnot_ps(dummy_mask,fscal);
1195 /* Calculate temporary vectorial force */
1196 tx = _mm_mul_ps(fscal,dx20);
1197 ty = _mm_mul_ps(fscal,dy20);
1198 tz = _mm_mul_ps(fscal,dz20);
1200 /* Update vectorial force */
1201 fix2 = _mm_add_ps(fix2,tx);
1202 fiy2 = _mm_add_ps(fiy2,ty);
1203 fiz2 = _mm_add_ps(fiz2,tz);
1205 fjx0 = _mm_add_ps(fjx0,tx);
1206 fjy0 = _mm_add_ps(fjy0,ty);
1207 fjz0 = _mm_add_ps(fjz0,tz);
1209 /**************************
1210 * CALCULATE INTERACTIONS *
1211 **************************/
1213 /* Compute parameters for interactions between i and j atoms */
1214 qq30 = _mm_mul_ps(iq3,jq0);
1216 /* REACTION-FIELD ELECTROSTATICS */
1217 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1221 fscal = _mm_andnot_ps(dummy_mask,fscal);
1223 /* Calculate temporary vectorial force */
1224 tx = _mm_mul_ps(fscal,dx30);
1225 ty = _mm_mul_ps(fscal,dy30);
1226 tz = _mm_mul_ps(fscal,dz30);
1228 /* Update vectorial force */
1229 fix3 = _mm_add_ps(fix3,tx);
1230 fiy3 = _mm_add_ps(fiy3,ty);
1231 fiz3 = _mm_add_ps(fiz3,tz);
1233 fjx0 = _mm_add_ps(fjx0,tx);
1234 fjy0 = _mm_add_ps(fjy0,ty);
1235 fjz0 = _mm_add_ps(fjz0,tz);
1237 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1238 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1239 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1240 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1242 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1244 /* Inner loop uses 130 flops */
1247 /* End of innermost loop */
1249 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1250 f+i_coord_offset,fshift+i_shift_offset);
1252 /* Increment number of inner iterations */
1253 inneriter += j_index_end - j_index_start;
1255 /* Outer loop uses 24 flops */
1258 /* Increment number of outer iterations */
1261 /* Update outer/inner flops */
1263 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*130);