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_ElecCSTab_VdwCSTab_GeomW4P1_VF_sse4_1_single
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_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 nvdwtype = fr->ntype;
114 vdwtype = mdatoms->typeA;
116 vftab = kernel_data->table_elec_vdw->data;
117 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
119 /* Setup water-specific parameters */
120 inr = nlist->iinr[0];
121 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
122 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
123 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
124 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
126 /* Avoid stupid compiler warnings */
127 jnrA = jnrB = jnrC = jnrD = 0;
136 for(iidx=0;iidx<4*DIM;iidx++)
141 /* Start outer loop over neighborlists */
142 for(iidx=0; iidx<nri; iidx++)
144 /* Load shift vector for this list */
145 i_shift_offset = DIM*shiftidx[iidx];
147 /* Load limits for loop over neighbors */
148 j_index_start = jindex[iidx];
149 j_index_end = jindex[iidx+1];
151 /* Get outer coordinate index */
153 i_coord_offset = DIM*inr;
155 /* Load i particle coords and add shift vector */
156 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
157 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
159 fix0 = _mm_setzero_ps();
160 fiy0 = _mm_setzero_ps();
161 fiz0 = _mm_setzero_ps();
162 fix1 = _mm_setzero_ps();
163 fiy1 = _mm_setzero_ps();
164 fiz1 = _mm_setzero_ps();
165 fix2 = _mm_setzero_ps();
166 fiy2 = _mm_setzero_ps();
167 fiz2 = _mm_setzero_ps();
168 fix3 = _mm_setzero_ps();
169 fiy3 = _mm_setzero_ps();
170 fiz3 = _mm_setzero_ps();
172 /* Reset potential sums */
173 velecsum = _mm_setzero_ps();
174 vvdwsum = _mm_setzero_ps();
176 /* Start inner kernel loop */
177 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
180 /* Get j neighbor index, and coordinate index */
185 j_coord_offsetA = DIM*jnrA;
186 j_coord_offsetB = DIM*jnrB;
187 j_coord_offsetC = DIM*jnrC;
188 j_coord_offsetD = DIM*jnrD;
190 /* load j atom coordinates */
191 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
192 x+j_coord_offsetC,x+j_coord_offsetD,
195 /* Calculate displacement vector */
196 dx00 = _mm_sub_ps(ix0,jx0);
197 dy00 = _mm_sub_ps(iy0,jy0);
198 dz00 = _mm_sub_ps(iz0,jz0);
199 dx10 = _mm_sub_ps(ix1,jx0);
200 dy10 = _mm_sub_ps(iy1,jy0);
201 dz10 = _mm_sub_ps(iz1,jz0);
202 dx20 = _mm_sub_ps(ix2,jx0);
203 dy20 = _mm_sub_ps(iy2,jy0);
204 dz20 = _mm_sub_ps(iz2,jz0);
205 dx30 = _mm_sub_ps(ix3,jx0);
206 dy30 = _mm_sub_ps(iy3,jy0);
207 dz30 = _mm_sub_ps(iz3,jz0);
209 /* Calculate squared distance and things based on it */
210 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
211 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
212 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
213 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
215 rinv00 = gmx_mm_invsqrt_ps(rsq00);
216 rinv10 = gmx_mm_invsqrt_ps(rsq10);
217 rinv20 = gmx_mm_invsqrt_ps(rsq20);
218 rinv30 = gmx_mm_invsqrt_ps(rsq30);
220 /* Load parameters for j particles */
221 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
222 charge+jnrC+0,charge+jnrD+0);
223 vdwjidx0A = 2*vdwtype[jnrA+0];
224 vdwjidx0B = 2*vdwtype[jnrB+0];
225 vdwjidx0C = 2*vdwtype[jnrC+0];
226 vdwjidx0D = 2*vdwtype[jnrD+0];
228 fjx0 = _mm_setzero_ps();
229 fjy0 = _mm_setzero_ps();
230 fjz0 = _mm_setzero_ps();
232 /**************************
233 * CALCULATE INTERACTIONS *
234 **************************/
236 r00 = _mm_mul_ps(rsq00,rinv00);
238 /* Compute parameters for interactions between i and j atoms */
239 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
240 vdwparam+vdwioffset0+vdwjidx0B,
241 vdwparam+vdwioffset0+vdwjidx0C,
242 vdwparam+vdwioffset0+vdwjidx0D,
245 /* Calculate table index by multiplying r with table scale and truncate to integer */
246 rt = _mm_mul_ps(r00,vftabscale);
247 vfitab = _mm_cvttps_epi32(rt);
248 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
249 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
251 /* CUBIC SPLINE TABLE DISPERSION */
252 vfitab = _mm_add_epi32(vfitab,ifour);
253 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
254 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
255 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
256 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
257 _MM_TRANSPOSE4_PS(Y,F,G,H);
258 Heps = _mm_mul_ps(vfeps,H);
259 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
260 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
261 vvdw6 = _mm_mul_ps(c6_00,VV);
262 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
263 fvdw6 = _mm_mul_ps(c6_00,FF);
265 /* CUBIC SPLINE TABLE REPULSION */
266 vfitab = _mm_add_epi32(vfitab,ifour);
267 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
268 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
269 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
270 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
271 _MM_TRANSPOSE4_PS(Y,F,G,H);
272 Heps = _mm_mul_ps(vfeps,H);
273 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
274 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
275 vvdw12 = _mm_mul_ps(c12_00,VV);
276 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
277 fvdw12 = _mm_mul_ps(c12_00,FF);
278 vvdw = _mm_add_ps(vvdw12,vvdw6);
279 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
281 /* Update potential sum for this i atom from the interaction with this j atom. */
282 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
286 /* Calculate temporary vectorial force */
287 tx = _mm_mul_ps(fscal,dx00);
288 ty = _mm_mul_ps(fscal,dy00);
289 tz = _mm_mul_ps(fscal,dz00);
291 /* Update vectorial force */
292 fix0 = _mm_add_ps(fix0,tx);
293 fiy0 = _mm_add_ps(fiy0,ty);
294 fiz0 = _mm_add_ps(fiz0,tz);
296 fjx0 = _mm_add_ps(fjx0,tx);
297 fjy0 = _mm_add_ps(fjy0,ty);
298 fjz0 = _mm_add_ps(fjz0,tz);
300 /**************************
301 * CALCULATE INTERACTIONS *
302 **************************/
304 r10 = _mm_mul_ps(rsq10,rinv10);
306 /* Compute parameters for interactions between i and j atoms */
307 qq10 = _mm_mul_ps(iq1,jq0);
309 /* Calculate table index by multiplying r with table scale and truncate to integer */
310 rt = _mm_mul_ps(r10,vftabscale);
311 vfitab = _mm_cvttps_epi32(rt);
312 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
313 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
315 /* CUBIC SPLINE TABLE ELECTROSTATICS */
316 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
317 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
318 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
319 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
320 _MM_TRANSPOSE4_PS(Y,F,G,H);
321 Heps = _mm_mul_ps(vfeps,H);
322 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
323 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
324 velec = _mm_mul_ps(qq10,VV);
325 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
326 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
328 /* Update potential sum for this i atom from the interaction with this j atom. */
329 velecsum = _mm_add_ps(velecsum,velec);
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 fjx0 = _mm_add_ps(fjx0,tx);
344 fjy0 = _mm_add_ps(fjy0,ty);
345 fjz0 = _mm_add_ps(fjz0,tz);
347 /**************************
348 * CALCULATE INTERACTIONS *
349 **************************/
351 r20 = _mm_mul_ps(rsq20,rinv20);
353 /* Compute parameters for interactions between i and j atoms */
354 qq20 = _mm_mul_ps(iq2,jq0);
356 /* Calculate table index by multiplying r with table scale and truncate to integer */
357 rt = _mm_mul_ps(r20,vftabscale);
358 vfitab = _mm_cvttps_epi32(rt);
359 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
360 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
362 /* CUBIC SPLINE TABLE ELECTROSTATICS */
363 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
364 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
365 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
366 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
367 _MM_TRANSPOSE4_PS(Y,F,G,H);
368 Heps = _mm_mul_ps(vfeps,H);
369 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
370 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
371 velec = _mm_mul_ps(qq20,VV);
372 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
373 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
375 /* Update potential sum for this i atom from the interaction with this j atom. */
376 velecsum = _mm_add_ps(velecsum,velec);
380 /* Calculate temporary vectorial force */
381 tx = _mm_mul_ps(fscal,dx20);
382 ty = _mm_mul_ps(fscal,dy20);
383 tz = _mm_mul_ps(fscal,dz20);
385 /* Update vectorial force */
386 fix2 = _mm_add_ps(fix2,tx);
387 fiy2 = _mm_add_ps(fiy2,ty);
388 fiz2 = _mm_add_ps(fiz2,tz);
390 fjx0 = _mm_add_ps(fjx0,tx);
391 fjy0 = _mm_add_ps(fjy0,ty);
392 fjz0 = _mm_add_ps(fjz0,tz);
394 /**************************
395 * CALCULATE INTERACTIONS *
396 **************************/
398 r30 = _mm_mul_ps(rsq30,rinv30);
400 /* Compute parameters for interactions between i and j atoms */
401 qq30 = _mm_mul_ps(iq3,jq0);
403 /* Calculate table index by multiplying r with table scale and truncate to integer */
404 rt = _mm_mul_ps(r30,vftabscale);
405 vfitab = _mm_cvttps_epi32(rt);
406 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
407 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
409 /* CUBIC SPLINE TABLE ELECTROSTATICS */
410 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
411 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
412 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
413 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
414 _MM_TRANSPOSE4_PS(Y,F,G,H);
415 Heps = _mm_mul_ps(vfeps,H);
416 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
417 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
418 velec = _mm_mul_ps(qq30,VV);
419 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
420 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
422 /* Update potential sum for this i atom from the interaction with this j atom. */
423 velecsum = _mm_add_ps(velecsum,velec);
427 /* Calculate temporary vectorial force */
428 tx = _mm_mul_ps(fscal,dx30);
429 ty = _mm_mul_ps(fscal,dy30);
430 tz = _mm_mul_ps(fscal,dz30);
432 /* Update vectorial force */
433 fix3 = _mm_add_ps(fix3,tx);
434 fiy3 = _mm_add_ps(fiy3,ty);
435 fiz3 = _mm_add_ps(fiz3,tz);
437 fjx0 = _mm_add_ps(fjx0,tx);
438 fjy0 = _mm_add_ps(fjy0,ty);
439 fjz0 = _mm_add_ps(fjz0,tz);
441 fjptrA = f+j_coord_offsetA;
442 fjptrB = f+j_coord_offsetB;
443 fjptrC = f+j_coord_offsetC;
444 fjptrD = f+j_coord_offsetD;
446 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
448 /* Inner loop uses 185 flops */
454 /* Get j neighbor index, and coordinate index */
455 jnrlistA = jjnr[jidx];
456 jnrlistB = jjnr[jidx+1];
457 jnrlistC = jjnr[jidx+2];
458 jnrlistD = jjnr[jidx+3];
459 /* Sign of each element will be negative for non-real atoms.
460 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
461 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
463 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
464 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
465 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
466 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
467 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
468 j_coord_offsetA = DIM*jnrA;
469 j_coord_offsetB = DIM*jnrB;
470 j_coord_offsetC = DIM*jnrC;
471 j_coord_offsetD = DIM*jnrD;
473 /* load j atom coordinates */
474 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
475 x+j_coord_offsetC,x+j_coord_offsetD,
478 /* Calculate displacement vector */
479 dx00 = _mm_sub_ps(ix0,jx0);
480 dy00 = _mm_sub_ps(iy0,jy0);
481 dz00 = _mm_sub_ps(iz0,jz0);
482 dx10 = _mm_sub_ps(ix1,jx0);
483 dy10 = _mm_sub_ps(iy1,jy0);
484 dz10 = _mm_sub_ps(iz1,jz0);
485 dx20 = _mm_sub_ps(ix2,jx0);
486 dy20 = _mm_sub_ps(iy2,jy0);
487 dz20 = _mm_sub_ps(iz2,jz0);
488 dx30 = _mm_sub_ps(ix3,jx0);
489 dy30 = _mm_sub_ps(iy3,jy0);
490 dz30 = _mm_sub_ps(iz3,jz0);
492 /* Calculate squared distance and things based on it */
493 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
494 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
495 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
496 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
498 rinv00 = gmx_mm_invsqrt_ps(rsq00);
499 rinv10 = gmx_mm_invsqrt_ps(rsq10);
500 rinv20 = gmx_mm_invsqrt_ps(rsq20);
501 rinv30 = gmx_mm_invsqrt_ps(rsq30);
503 /* Load parameters for j particles */
504 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
505 charge+jnrC+0,charge+jnrD+0);
506 vdwjidx0A = 2*vdwtype[jnrA+0];
507 vdwjidx0B = 2*vdwtype[jnrB+0];
508 vdwjidx0C = 2*vdwtype[jnrC+0];
509 vdwjidx0D = 2*vdwtype[jnrD+0];
511 fjx0 = _mm_setzero_ps();
512 fjy0 = _mm_setzero_ps();
513 fjz0 = _mm_setzero_ps();
515 /**************************
516 * CALCULATE INTERACTIONS *
517 **************************/
519 r00 = _mm_mul_ps(rsq00,rinv00);
520 r00 = _mm_andnot_ps(dummy_mask,r00);
522 /* Compute parameters for interactions between i and j atoms */
523 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
524 vdwparam+vdwioffset0+vdwjidx0B,
525 vdwparam+vdwioffset0+vdwjidx0C,
526 vdwparam+vdwioffset0+vdwjidx0D,
529 /* Calculate table index by multiplying r with table scale and truncate to integer */
530 rt = _mm_mul_ps(r00,vftabscale);
531 vfitab = _mm_cvttps_epi32(rt);
532 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
533 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
535 /* CUBIC SPLINE TABLE DISPERSION */
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 vvdw6 = _mm_mul_ps(c6_00,VV);
546 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
547 fvdw6 = _mm_mul_ps(c6_00,FF);
549 /* CUBIC SPLINE TABLE REPULSION */
550 vfitab = _mm_add_epi32(vfitab,ifour);
551 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
552 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
553 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
554 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
555 _MM_TRANSPOSE4_PS(Y,F,G,H);
556 Heps = _mm_mul_ps(vfeps,H);
557 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
558 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
559 vvdw12 = _mm_mul_ps(c12_00,VV);
560 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
561 fvdw12 = _mm_mul_ps(c12_00,FF);
562 vvdw = _mm_add_ps(vvdw12,vvdw6);
563 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
565 /* Update potential sum for this i atom from the interaction with this j atom. */
566 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
567 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
571 fscal = _mm_andnot_ps(dummy_mask,fscal);
573 /* Calculate temporary vectorial force */
574 tx = _mm_mul_ps(fscal,dx00);
575 ty = _mm_mul_ps(fscal,dy00);
576 tz = _mm_mul_ps(fscal,dz00);
578 /* Update vectorial force */
579 fix0 = _mm_add_ps(fix0,tx);
580 fiy0 = _mm_add_ps(fiy0,ty);
581 fiz0 = _mm_add_ps(fiz0,tz);
583 fjx0 = _mm_add_ps(fjx0,tx);
584 fjy0 = _mm_add_ps(fjy0,ty);
585 fjz0 = _mm_add_ps(fjz0,tz);
587 /**************************
588 * CALCULATE INTERACTIONS *
589 **************************/
591 r10 = _mm_mul_ps(rsq10,rinv10);
592 r10 = _mm_andnot_ps(dummy_mask,r10);
594 /* Compute parameters for interactions between i and j atoms */
595 qq10 = _mm_mul_ps(iq1,jq0);
597 /* Calculate table index by multiplying r with table scale and truncate to integer */
598 rt = _mm_mul_ps(r10,vftabscale);
599 vfitab = _mm_cvttps_epi32(rt);
600 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
601 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
603 /* CUBIC SPLINE TABLE ELECTROSTATICS */
604 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
605 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
606 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
607 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
608 _MM_TRANSPOSE4_PS(Y,F,G,H);
609 Heps = _mm_mul_ps(vfeps,H);
610 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
611 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
612 velec = _mm_mul_ps(qq10,VV);
613 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
614 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
616 /* Update potential sum for this i atom from the interaction with this j atom. */
617 velec = _mm_andnot_ps(dummy_mask,velec);
618 velecsum = _mm_add_ps(velecsum,velec);
622 fscal = _mm_andnot_ps(dummy_mask,fscal);
624 /* Calculate temporary vectorial force */
625 tx = _mm_mul_ps(fscal,dx10);
626 ty = _mm_mul_ps(fscal,dy10);
627 tz = _mm_mul_ps(fscal,dz10);
629 /* Update vectorial force */
630 fix1 = _mm_add_ps(fix1,tx);
631 fiy1 = _mm_add_ps(fiy1,ty);
632 fiz1 = _mm_add_ps(fiz1,tz);
634 fjx0 = _mm_add_ps(fjx0,tx);
635 fjy0 = _mm_add_ps(fjy0,ty);
636 fjz0 = _mm_add_ps(fjz0,tz);
638 /**************************
639 * CALCULATE INTERACTIONS *
640 **************************/
642 r20 = _mm_mul_ps(rsq20,rinv20);
643 r20 = _mm_andnot_ps(dummy_mask,r20);
645 /* Compute parameters for interactions between i and j atoms */
646 qq20 = _mm_mul_ps(iq2,jq0);
648 /* Calculate table index by multiplying r with table scale and truncate to integer */
649 rt = _mm_mul_ps(r20,vftabscale);
650 vfitab = _mm_cvttps_epi32(rt);
651 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
652 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
654 /* CUBIC SPLINE TABLE ELECTROSTATICS */
655 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
656 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
657 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
658 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
659 _MM_TRANSPOSE4_PS(Y,F,G,H);
660 Heps = _mm_mul_ps(vfeps,H);
661 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
662 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
663 velec = _mm_mul_ps(qq20,VV);
664 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
665 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
667 /* Update potential sum for this i atom from the interaction with this j atom. */
668 velec = _mm_andnot_ps(dummy_mask,velec);
669 velecsum = _mm_add_ps(velecsum,velec);
673 fscal = _mm_andnot_ps(dummy_mask,fscal);
675 /* Calculate temporary vectorial force */
676 tx = _mm_mul_ps(fscal,dx20);
677 ty = _mm_mul_ps(fscal,dy20);
678 tz = _mm_mul_ps(fscal,dz20);
680 /* Update vectorial force */
681 fix2 = _mm_add_ps(fix2,tx);
682 fiy2 = _mm_add_ps(fiy2,ty);
683 fiz2 = _mm_add_ps(fiz2,tz);
685 fjx0 = _mm_add_ps(fjx0,tx);
686 fjy0 = _mm_add_ps(fjy0,ty);
687 fjz0 = _mm_add_ps(fjz0,tz);
689 /**************************
690 * CALCULATE INTERACTIONS *
691 **************************/
693 r30 = _mm_mul_ps(rsq30,rinv30);
694 r30 = _mm_andnot_ps(dummy_mask,r30);
696 /* Compute parameters for interactions between i and j atoms */
697 qq30 = _mm_mul_ps(iq3,jq0);
699 /* Calculate table index by multiplying r with table scale and truncate to integer */
700 rt = _mm_mul_ps(r30,vftabscale);
701 vfitab = _mm_cvttps_epi32(rt);
702 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
703 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
705 /* CUBIC SPLINE TABLE ELECTROSTATICS */
706 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
707 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
708 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
709 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
710 _MM_TRANSPOSE4_PS(Y,F,G,H);
711 Heps = _mm_mul_ps(vfeps,H);
712 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
713 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
714 velec = _mm_mul_ps(qq30,VV);
715 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
716 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
718 /* Update potential sum for this i atom from the interaction with this j atom. */
719 velec = _mm_andnot_ps(dummy_mask,velec);
720 velecsum = _mm_add_ps(velecsum,velec);
724 fscal = _mm_andnot_ps(dummy_mask,fscal);
726 /* Calculate temporary vectorial force */
727 tx = _mm_mul_ps(fscal,dx30);
728 ty = _mm_mul_ps(fscal,dy30);
729 tz = _mm_mul_ps(fscal,dz30);
731 /* Update vectorial force */
732 fix3 = _mm_add_ps(fix3,tx);
733 fiy3 = _mm_add_ps(fiy3,ty);
734 fiz3 = _mm_add_ps(fiz3,tz);
736 fjx0 = _mm_add_ps(fjx0,tx);
737 fjy0 = _mm_add_ps(fjy0,ty);
738 fjz0 = _mm_add_ps(fjz0,tz);
740 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
741 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
742 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
743 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
745 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
747 /* Inner loop uses 189 flops */
750 /* End of innermost loop */
752 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
753 f+i_coord_offset,fshift+i_shift_offset);
756 /* Update potential energies */
757 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
758 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
760 /* Increment number of inner iterations */
761 inneriter += j_index_end - j_index_start;
763 /* Outer loop uses 26 flops */
766 /* Increment number of outer iterations */
769 /* Update outer/inner flops */
771 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*189);
774 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_sse4_1_single
775 * Electrostatics interaction: CubicSplineTable
776 * VdW interaction: CubicSplineTable
777 * Geometry: Water4-Particle
778 * Calculate force/pot: Force
781 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_sse4_1_single
782 (t_nblist * gmx_restrict nlist,
783 rvec * gmx_restrict xx,
784 rvec * gmx_restrict ff,
785 t_forcerec * gmx_restrict fr,
786 t_mdatoms * gmx_restrict mdatoms,
787 nb_kernel_data_t * gmx_restrict kernel_data,
788 t_nrnb * gmx_restrict nrnb)
790 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
791 * just 0 for non-waters.
792 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
793 * jnr indices corresponding to data put in the four positions in the SIMD register.
795 int i_shift_offset,i_coord_offset,outeriter,inneriter;
796 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
797 int jnrA,jnrB,jnrC,jnrD;
798 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
799 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
800 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
802 real *shiftvec,*fshift,*x,*f;
803 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
805 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
807 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
809 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
811 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
813 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
814 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
815 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
816 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
817 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
818 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
819 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
820 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
823 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
826 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
827 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
829 __m128i ifour = _mm_set1_epi32(4);
830 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
832 __m128 dummy_mask,cutoff_mask;
833 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
834 __m128 one = _mm_set1_ps(1.0);
835 __m128 two = _mm_set1_ps(2.0);
841 jindex = nlist->jindex;
843 shiftidx = nlist->shift;
845 shiftvec = fr->shift_vec[0];
846 fshift = fr->fshift[0];
847 facel = _mm_set1_ps(fr->epsfac);
848 charge = mdatoms->chargeA;
849 nvdwtype = fr->ntype;
851 vdwtype = mdatoms->typeA;
853 vftab = kernel_data->table_elec_vdw->data;
854 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
856 /* Setup water-specific parameters */
857 inr = nlist->iinr[0];
858 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
859 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
860 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
861 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
863 /* Avoid stupid compiler warnings */
864 jnrA = jnrB = jnrC = jnrD = 0;
873 for(iidx=0;iidx<4*DIM;iidx++)
878 /* Start outer loop over neighborlists */
879 for(iidx=0; iidx<nri; iidx++)
881 /* Load shift vector for this list */
882 i_shift_offset = DIM*shiftidx[iidx];
884 /* Load limits for loop over neighbors */
885 j_index_start = jindex[iidx];
886 j_index_end = jindex[iidx+1];
888 /* Get outer coordinate index */
890 i_coord_offset = DIM*inr;
892 /* Load i particle coords and add shift vector */
893 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
894 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
896 fix0 = _mm_setzero_ps();
897 fiy0 = _mm_setzero_ps();
898 fiz0 = _mm_setzero_ps();
899 fix1 = _mm_setzero_ps();
900 fiy1 = _mm_setzero_ps();
901 fiz1 = _mm_setzero_ps();
902 fix2 = _mm_setzero_ps();
903 fiy2 = _mm_setzero_ps();
904 fiz2 = _mm_setzero_ps();
905 fix3 = _mm_setzero_ps();
906 fiy3 = _mm_setzero_ps();
907 fiz3 = _mm_setzero_ps();
909 /* Start inner kernel loop */
910 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
913 /* Get j neighbor index, and coordinate index */
918 j_coord_offsetA = DIM*jnrA;
919 j_coord_offsetB = DIM*jnrB;
920 j_coord_offsetC = DIM*jnrC;
921 j_coord_offsetD = DIM*jnrD;
923 /* load j atom coordinates */
924 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
925 x+j_coord_offsetC,x+j_coord_offsetD,
928 /* Calculate displacement vector */
929 dx00 = _mm_sub_ps(ix0,jx0);
930 dy00 = _mm_sub_ps(iy0,jy0);
931 dz00 = _mm_sub_ps(iz0,jz0);
932 dx10 = _mm_sub_ps(ix1,jx0);
933 dy10 = _mm_sub_ps(iy1,jy0);
934 dz10 = _mm_sub_ps(iz1,jz0);
935 dx20 = _mm_sub_ps(ix2,jx0);
936 dy20 = _mm_sub_ps(iy2,jy0);
937 dz20 = _mm_sub_ps(iz2,jz0);
938 dx30 = _mm_sub_ps(ix3,jx0);
939 dy30 = _mm_sub_ps(iy3,jy0);
940 dz30 = _mm_sub_ps(iz3,jz0);
942 /* Calculate squared distance and things based on it */
943 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
944 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
945 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
946 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
948 rinv00 = gmx_mm_invsqrt_ps(rsq00);
949 rinv10 = gmx_mm_invsqrt_ps(rsq10);
950 rinv20 = gmx_mm_invsqrt_ps(rsq20);
951 rinv30 = gmx_mm_invsqrt_ps(rsq30);
953 /* Load parameters for j particles */
954 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
955 charge+jnrC+0,charge+jnrD+0);
956 vdwjidx0A = 2*vdwtype[jnrA+0];
957 vdwjidx0B = 2*vdwtype[jnrB+0];
958 vdwjidx0C = 2*vdwtype[jnrC+0];
959 vdwjidx0D = 2*vdwtype[jnrD+0];
961 fjx0 = _mm_setzero_ps();
962 fjy0 = _mm_setzero_ps();
963 fjz0 = _mm_setzero_ps();
965 /**************************
966 * CALCULATE INTERACTIONS *
967 **************************/
969 r00 = _mm_mul_ps(rsq00,rinv00);
971 /* Compute parameters for interactions between i and j atoms */
972 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
973 vdwparam+vdwioffset0+vdwjidx0B,
974 vdwparam+vdwioffset0+vdwjidx0C,
975 vdwparam+vdwioffset0+vdwjidx0D,
978 /* Calculate table index by multiplying r with table scale and truncate to integer */
979 rt = _mm_mul_ps(r00,vftabscale);
980 vfitab = _mm_cvttps_epi32(rt);
981 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
982 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
984 /* CUBIC SPLINE TABLE DISPERSION */
985 vfitab = _mm_add_epi32(vfitab,ifour);
986 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
987 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
988 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
989 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
990 _MM_TRANSPOSE4_PS(Y,F,G,H);
991 Heps = _mm_mul_ps(vfeps,H);
992 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
993 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
994 fvdw6 = _mm_mul_ps(c6_00,FF);
996 /* CUBIC SPLINE TABLE REPULSION */
997 vfitab = _mm_add_epi32(vfitab,ifour);
998 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
999 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1000 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1001 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1002 _MM_TRANSPOSE4_PS(Y,F,G,H);
1003 Heps = _mm_mul_ps(vfeps,H);
1004 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1005 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1006 fvdw12 = _mm_mul_ps(c12_00,FF);
1007 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1011 /* Calculate temporary vectorial force */
1012 tx = _mm_mul_ps(fscal,dx00);
1013 ty = _mm_mul_ps(fscal,dy00);
1014 tz = _mm_mul_ps(fscal,dz00);
1016 /* Update vectorial force */
1017 fix0 = _mm_add_ps(fix0,tx);
1018 fiy0 = _mm_add_ps(fiy0,ty);
1019 fiz0 = _mm_add_ps(fiz0,tz);
1021 fjx0 = _mm_add_ps(fjx0,tx);
1022 fjy0 = _mm_add_ps(fjy0,ty);
1023 fjz0 = _mm_add_ps(fjz0,tz);
1025 /**************************
1026 * CALCULATE INTERACTIONS *
1027 **************************/
1029 r10 = _mm_mul_ps(rsq10,rinv10);
1031 /* Compute parameters for interactions between i and j atoms */
1032 qq10 = _mm_mul_ps(iq1,jq0);
1034 /* Calculate table index by multiplying r with table scale and truncate to integer */
1035 rt = _mm_mul_ps(r10,vftabscale);
1036 vfitab = _mm_cvttps_epi32(rt);
1037 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1038 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1040 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1041 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1042 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1043 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1044 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1045 _MM_TRANSPOSE4_PS(Y,F,G,H);
1046 Heps = _mm_mul_ps(vfeps,H);
1047 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1048 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1049 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1053 /* Calculate temporary vectorial force */
1054 tx = _mm_mul_ps(fscal,dx10);
1055 ty = _mm_mul_ps(fscal,dy10);
1056 tz = _mm_mul_ps(fscal,dz10);
1058 /* Update vectorial force */
1059 fix1 = _mm_add_ps(fix1,tx);
1060 fiy1 = _mm_add_ps(fiy1,ty);
1061 fiz1 = _mm_add_ps(fiz1,tz);
1063 fjx0 = _mm_add_ps(fjx0,tx);
1064 fjy0 = _mm_add_ps(fjy0,ty);
1065 fjz0 = _mm_add_ps(fjz0,tz);
1067 /**************************
1068 * CALCULATE INTERACTIONS *
1069 **************************/
1071 r20 = _mm_mul_ps(rsq20,rinv20);
1073 /* Compute parameters for interactions between i and j atoms */
1074 qq20 = _mm_mul_ps(iq2,jq0);
1076 /* Calculate table index by multiplying r with table scale and truncate to integer */
1077 rt = _mm_mul_ps(r20,vftabscale);
1078 vfitab = _mm_cvttps_epi32(rt);
1079 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1080 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1082 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1083 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1084 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1085 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1086 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1087 _MM_TRANSPOSE4_PS(Y,F,G,H);
1088 Heps = _mm_mul_ps(vfeps,H);
1089 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1090 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1091 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1095 /* Calculate temporary vectorial force */
1096 tx = _mm_mul_ps(fscal,dx20);
1097 ty = _mm_mul_ps(fscal,dy20);
1098 tz = _mm_mul_ps(fscal,dz20);
1100 /* Update vectorial force */
1101 fix2 = _mm_add_ps(fix2,tx);
1102 fiy2 = _mm_add_ps(fiy2,ty);
1103 fiz2 = _mm_add_ps(fiz2,tz);
1105 fjx0 = _mm_add_ps(fjx0,tx);
1106 fjy0 = _mm_add_ps(fjy0,ty);
1107 fjz0 = _mm_add_ps(fjz0,tz);
1109 /**************************
1110 * CALCULATE INTERACTIONS *
1111 **************************/
1113 r30 = _mm_mul_ps(rsq30,rinv30);
1115 /* Compute parameters for interactions between i and j atoms */
1116 qq30 = _mm_mul_ps(iq3,jq0);
1118 /* Calculate table index by multiplying r with table scale and truncate to integer */
1119 rt = _mm_mul_ps(r30,vftabscale);
1120 vfitab = _mm_cvttps_epi32(rt);
1121 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1122 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1124 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1125 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1126 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1127 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1128 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1129 _MM_TRANSPOSE4_PS(Y,F,G,H);
1130 Heps = _mm_mul_ps(vfeps,H);
1131 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1132 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1133 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
1137 /* Calculate temporary vectorial force */
1138 tx = _mm_mul_ps(fscal,dx30);
1139 ty = _mm_mul_ps(fscal,dy30);
1140 tz = _mm_mul_ps(fscal,dz30);
1142 /* Update vectorial force */
1143 fix3 = _mm_add_ps(fix3,tx);
1144 fiy3 = _mm_add_ps(fiy3,ty);
1145 fiz3 = _mm_add_ps(fiz3,tz);
1147 fjx0 = _mm_add_ps(fjx0,tx);
1148 fjy0 = _mm_add_ps(fjy0,ty);
1149 fjz0 = _mm_add_ps(fjz0,tz);
1151 fjptrA = f+j_coord_offsetA;
1152 fjptrB = f+j_coord_offsetB;
1153 fjptrC = f+j_coord_offsetC;
1154 fjptrD = f+j_coord_offsetD;
1156 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1158 /* Inner loop uses 165 flops */
1161 if(jidx<j_index_end)
1164 /* Get j neighbor index, and coordinate index */
1165 jnrlistA = jjnr[jidx];
1166 jnrlistB = jjnr[jidx+1];
1167 jnrlistC = jjnr[jidx+2];
1168 jnrlistD = jjnr[jidx+3];
1169 /* Sign of each element will be negative for non-real atoms.
1170 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1171 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1173 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1174 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1175 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1176 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1177 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1178 j_coord_offsetA = DIM*jnrA;
1179 j_coord_offsetB = DIM*jnrB;
1180 j_coord_offsetC = DIM*jnrC;
1181 j_coord_offsetD = DIM*jnrD;
1183 /* load j atom coordinates */
1184 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1185 x+j_coord_offsetC,x+j_coord_offsetD,
1188 /* Calculate displacement vector */
1189 dx00 = _mm_sub_ps(ix0,jx0);
1190 dy00 = _mm_sub_ps(iy0,jy0);
1191 dz00 = _mm_sub_ps(iz0,jz0);
1192 dx10 = _mm_sub_ps(ix1,jx0);
1193 dy10 = _mm_sub_ps(iy1,jy0);
1194 dz10 = _mm_sub_ps(iz1,jz0);
1195 dx20 = _mm_sub_ps(ix2,jx0);
1196 dy20 = _mm_sub_ps(iy2,jy0);
1197 dz20 = _mm_sub_ps(iz2,jz0);
1198 dx30 = _mm_sub_ps(ix3,jx0);
1199 dy30 = _mm_sub_ps(iy3,jy0);
1200 dz30 = _mm_sub_ps(iz3,jz0);
1202 /* Calculate squared distance and things based on it */
1203 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1204 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1205 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1206 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1208 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1209 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1210 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1211 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1213 /* Load parameters for j particles */
1214 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1215 charge+jnrC+0,charge+jnrD+0);
1216 vdwjidx0A = 2*vdwtype[jnrA+0];
1217 vdwjidx0B = 2*vdwtype[jnrB+0];
1218 vdwjidx0C = 2*vdwtype[jnrC+0];
1219 vdwjidx0D = 2*vdwtype[jnrD+0];
1221 fjx0 = _mm_setzero_ps();
1222 fjy0 = _mm_setzero_ps();
1223 fjz0 = _mm_setzero_ps();
1225 /**************************
1226 * CALCULATE INTERACTIONS *
1227 **************************/
1229 r00 = _mm_mul_ps(rsq00,rinv00);
1230 r00 = _mm_andnot_ps(dummy_mask,r00);
1232 /* Compute parameters for interactions between i and j atoms */
1233 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1234 vdwparam+vdwioffset0+vdwjidx0B,
1235 vdwparam+vdwioffset0+vdwjidx0C,
1236 vdwparam+vdwioffset0+vdwjidx0D,
1239 /* Calculate table index by multiplying r with table scale and truncate to integer */
1240 rt = _mm_mul_ps(r00,vftabscale);
1241 vfitab = _mm_cvttps_epi32(rt);
1242 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1243 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1245 /* CUBIC SPLINE TABLE DISPERSION */
1246 vfitab = _mm_add_epi32(vfitab,ifour);
1247 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1248 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1249 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1250 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1251 _MM_TRANSPOSE4_PS(Y,F,G,H);
1252 Heps = _mm_mul_ps(vfeps,H);
1253 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1254 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1255 fvdw6 = _mm_mul_ps(c6_00,FF);
1257 /* CUBIC SPLINE TABLE REPULSION */
1258 vfitab = _mm_add_epi32(vfitab,ifour);
1259 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1260 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1261 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1262 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1263 _MM_TRANSPOSE4_PS(Y,F,G,H);
1264 Heps = _mm_mul_ps(vfeps,H);
1265 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1266 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1267 fvdw12 = _mm_mul_ps(c12_00,FF);
1268 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1272 fscal = _mm_andnot_ps(dummy_mask,fscal);
1274 /* Calculate temporary vectorial force */
1275 tx = _mm_mul_ps(fscal,dx00);
1276 ty = _mm_mul_ps(fscal,dy00);
1277 tz = _mm_mul_ps(fscal,dz00);
1279 /* Update vectorial force */
1280 fix0 = _mm_add_ps(fix0,tx);
1281 fiy0 = _mm_add_ps(fiy0,ty);
1282 fiz0 = _mm_add_ps(fiz0,tz);
1284 fjx0 = _mm_add_ps(fjx0,tx);
1285 fjy0 = _mm_add_ps(fjy0,ty);
1286 fjz0 = _mm_add_ps(fjz0,tz);
1288 /**************************
1289 * CALCULATE INTERACTIONS *
1290 **************************/
1292 r10 = _mm_mul_ps(rsq10,rinv10);
1293 r10 = _mm_andnot_ps(dummy_mask,r10);
1295 /* Compute parameters for interactions between i and j atoms */
1296 qq10 = _mm_mul_ps(iq1,jq0);
1298 /* Calculate table index by multiplying r with table scale and truncate to integer */
1299 rt = _mm_mul_ps(r10,vftabscale);
1300 vfitab = _mm_cvttps_epi32(rt);
1301 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1302 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1304 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1305 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1306 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1307 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1308 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1309 _MM_TRANSPOSE4_PS(Y,F,G,H);
1310 Heps = _mm_mul_ps(vfeps,H);
1311 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1312 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1313 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1317 fscal = _mm_andnot_ps(dummy_mask,fscal);
1319 /* Calculate temporary vectorial force */
1320 tx = _mm_mul_ps(fscal,dx10);
1321 ty = _mm_mul_ps(fscal,dy10);
1322 tz = _mm_mul_ps(fscal,dz10);
1324 /* Update vectorial force */
1325 fix1 = _mm_add_ps(fix1,tx);
1326 fiy1 = _mm_add_ps(fiy1,ty);
1327 fiz1 = _mm_add_ps(fiz1,tz);
1329 fjx0 = _mm_add_ps(fjx0,tx);
1330 fjy0 = _mm_add_ps(fjy0,ty);
1331 fjz0 = _mm_add_ps(fjz0,tz);
1333 /**************************
1334 * CALCULATE INTERACTIONS *
1335 **************************/
1337 r20 = _mm_mul_ps(rsq20,rinv20);
1338 r20 = _mm_andnot_ps(dummy_mask,r20);
1340 /* Compute parameters for interactions between i and j atoms */
1341 qq20 = _mm_mul_ps(iq2,jq0);
1343 /* Calculate table index by multiplying r with table scale and truncate to integer */
1344 rt = _mm_mul_ps(r20,vftabscale);
1345 vfitab = _mm_cvttps_epi32(rt);
1346 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1347 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1349 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1350 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1351 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1352 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1353 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1354 _MM_TRANSPOSE4_PS(Y,F,G,H);
1355 Heps = _mm_mul_ps(vfeps,H);
1356 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1357 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1358 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1362 fscal = _mm_andnot_ps(dummy_mask,fscal);
1364 /* Calculate temporary vectorial force */
1365 tx = _mm_mul_ps(fscal,dx20);
1366 ty = _mm_mul_ps(fscal,dy20);
1367 tz = _mm_mul_ps(fscal,dz20);
1369 /* Update vectorial force */
1370 fix2 = _mm_add_ps(fix2,tx);
1371 fiy2 = _mm_add_ps(fiy2,ty);
1372 fiz2 = _mm_add_ps(fiz2,tz);
1374 fjx0 = _mm_add_ps(fjx0,tx);
1375 fjy0 = _mm_add_ps(fjy0,ty);
1376 fjz0 = _mm_add_ps(fjz0,tz);
1378 /**************************
1379 * CALCULATE INTERACTIONS *
1380 **************************/
1382 r30 = _mm_mul_ps(rsq30,rinv30);
1383 r30 = _mm_andnot_ps(dummy_mask,r30);
1385 /* Compute parameters for interactions between i and j atoms */
1386 qq30 = _mm_mul_ps(iq3,jq0);
1388 /* Calculate table index by multiplying r with table scale and truncate to integer */
1389 rt = _mm_mul_ps(r30,vftabscale);
1390 vfitab = _mm_cvttps_epi32(rt);
1391 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1392 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1394 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1395 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1396 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1397 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1398 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1399 _MM_TRANSPOSE4_PS(Y,F,G,H);
1400 Heps = _mm_mul_ps(vfeps,H);
1401 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1402 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1403 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
1407 fscal = _mm_andnot_ps(dummy_mask,fscal);
1409 /* Calculate temporary vectorial force */
1410 tx = _mm_mul_ps(fscal,dx30);
1411 ty = _mm_mul_ps(fscal,dy30);
1412 tz = _mm_mul_ps(fscal,dz30);
1414 /* Update vectorial force */
1415 fix3 = _mm_add_ps(fix3,tx);
1416 fiy3 = _mm_add_ps(fiy3,ty);
1417 fiz3 = _mm_add_ps(fiz3,tz);
1419 fjx0 = _mm_add_ps(fjx0,tx);
1420 fjy0 = _mm_add_ps(fjy0,ty);
1421 fjz0 = _mm_add_ps(fjz0,tz);
1423 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1424 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1425 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1426 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1428 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1430 /* Inner loop uses 169 flops */
1433 /* End of innermost loop */
1435 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1436 f+i_coord_offset,fshift+i_shift_offset);
1438 /* Increment number of inner iterations */
1439 inneriter += j_index_end - j_index_start;
1441 /* Outer loop uses 24 flops */
1444 /* Increment number of outer iterations */
1447 /* Update outer/inner flops */
1449 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*169);