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_ElecCoul_VdwCSTab_GeomW4P1_VF_sse4_1_single
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_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_vdw->data;
117 vftabscale = _mm_set1_ps(kernel_data->table_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 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
221 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
222 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
224 /* Load parameters for j particles */
225 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
226 charge+jnrC+0,charge+jnrD+0);
227 vdwjidx0A = 2*vdwtype[jnrA+0];
228 vdwjidx0B = 2*vdwtype[jnrB+0];
229 vdwjidx0C = 2*vdwtype[jnrC+0];
230 vdwjidx0D = 2*vdwtype[jnrD+0];
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(vfitab,3);
251 /* CUBIC SPLINE TABLE DISPERSION */
252 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
253 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
254 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
255 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
256 _MM_TRANSPOSE4_PS(Y,F,G,H);
257 Heps = _mm_mul_ps(vfeps,H);
258 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
259 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
260 vvdw6 = _mm_mul_ps(c6_00,VV);
261 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
262 fvdw6 = _mm_mul_ps(c6_00,FF);
264 /* CUBIC SPLINE TABLE REPULSION */
265 vfitab = _mm_add_epi32(vfitab,ifour);
266 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
267 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
268 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
269 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
270 _MM_TRANSPOSE4_PS(Y,F,G,H);
271 Heps = _mm_mul_ps(vfeps,H);
272 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
273 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
274 vvdw12 = _mm_mul_ps(c12_00,VV);
275 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
276 fvdw12 = _mm_mul_ps(c12_00,FF);
277 vvdw = _mm_add_ps(vvdw12,vvdw6);
278 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
280 /* Update potential sum for this i atom from the interaction with this j atom. */
281 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
285 /* Calculate temporary vectorial force */
286 tx = _mm_mul_ps(fscal,dx00);
287 ty = _mm_mul_ps(fscal,dy00);
288 tz = _mm_mul_ps(fscal,dz00);
290 /* Update vectorial force */
291 fix0 = _mm_add_ps(fix0,tx);
292 fiy0 = _mm_add_ps(fiy0,ty);
293 fiz0 = _mm_add_ps(fiz0,tz);
295 fjptrA = f+j_coord_offsetA;
296 fjptrB = f+j_coord_offsetB;
297 fjptrC = f+j_coord_offsetC;
298 fjptrD = f+j_coord_offsetD;
299 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
301 /**************************
302 * CALCULATE INTERACTIONS *
303 **************************/
305 /* Compute parameters for interactions between i and j atoms */
306 qq10 = _mm_mul_ps(iq1,jq0);
308 /* COULOMB ELECTROSTATICS */
309 velec = _mm_mul_ps(qq10,rinv10);
310 felec = _mm_mul_ps(velec,rinvsq10);
312 /* Update potential sum for this i atom from the interaction with this j atom. */
313 velecsum = _mm_add_ps(velecsum,velec);
317 /* Calculate temporary vectorial force */
318 tx = _mm_mul_ps(fscal,dx10);
319 ty = _mm_mul_ps(fscal,dy10);
320 tz = _mm_mul_ps(fscal,dz10);
322 /* Update vectorial force */
323 fix1 = _mm_add_ps(fix1,tx);
324 fiy1 = _mm_add_ps(fiy1,ty);
325 fiz1 = _mm_add_ps(fiz1,tz);
327 fjptrA = f+j_coord_offsetA;
328 fjptrB = f+j_coord_offsetB;
329 fjptrC = f+j_coord_offsetC;
330 fjptrD = f+j_coord_offsetD;
331 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
333 /**************************
334 * CALCULATE INTERACTIONS *
335 **************************/
337 /* Compute parameters for interactions between i and j atoms */
338 qq20 = _mm_mul_ps(iq2,jq0);
340 /* COULOMB ELECTROSTATICS */
341 velec = _mm_mul_ps(qq20,rinv20);
342 felec = _mm_mul_ps(velec,rinvsq20);
344 /* Update potential sum for this i atom from the interaction with this j atom. */
345 velecsum = _mm_add_ps(velecsum,velec);
349 /* Calculate temporary vectorial force */
350 tx = _mm_mul_ps(fscal,dx20);
351 ty = _mm_mul_ps(fscal,dy20);
352 tz = _mm_mul_ps(fscal,dz20);
354 /* Update vectorial force */
355 fix2 = _mm_add_ps(fix2,tx);
356 fiy2 = _mm_add_ps(fiy2,ty);
357 fiz2 = _mm_add_ps(fiz2,tz);
359 fjptrA = f+j_coord_offsetA;
360 fjptrB = f+j_coord_offsetB;
361 fjptrC = f+j_coord_offsetC;
362 fjptrD = f+j_coord_offsetD;
363 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
365 /**************************
366 * CALCULATE INTERACTIONS *
367 **************************/
369 /* Compute parameters for interactions between i and j atoms */
370 qq30 = _mm_mul_ps(iq3,jq0);
372 /* COULOMB ELECTROSTATICS */
373 velec = _mm_mul_ps(qq30,rinv30);
374 felec = _mm_mul_ps(velec,rinvsq30);
376 /* Update potential sum for this i atom from the interaction with this j atom. */
377 velecsum = _mm_add_ps(velecsum,velec);
381 /* Calculate temporary vectorial force */
382 tx = _mm_mul_ps(fscal,dx30);
383 ty = _mm_mul_ps(fscal,dy30);
384 tz = _mm_mul_ps(fscal,dz30);
386 /* Update vectorial force */
387 fix3 = _mm_add_ps(fix3,tx);
388 fiy3 = _mm_add_ps(fiy3,ty);
389 fiz3 = _mm_add_ps(fiz3,tz);
391 fjptrA = f+j_coord_offsetA;
392 fjptrB = f+j_coord_offsetB;
393 fjptrC = f+j_coord_offsetC;
394 fjptrD = f+j_coord_offsetD;
395 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
397 /* Inner loop uses 140 flops */
403 /* Get j neighbor index, and coordinate index */
404 jnrlistA = jjnr[jidx];
405 jnrlistB = jjnr[jidx+1];
406 jnrlistC = jjnr[jidx+2];
407 jnrlistD = jjnr[jidx+3];
408 /* Sign of each element will be negative for non-real atoms.
409 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
410 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
412 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
413 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
414 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
415 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
416 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
417 j_coord_offsetA = DIM*jnrA;
418 j_coord_offsetB = DIM*jnrB;
419 j_coord_offsetC = DIM*jnrC;
420 j_coord_offsetD = DIM*jnrD;
422 /* load j atom coordinates */
423 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
424 x+j_coord_offsetC,x+j_coord_offsetD,
427 /* Calculate displacement vector */
428 dx00 = _mm_sub_ps(ix0,jx0);
429 dy00 = _mm_sub_ps(iy0,jy0);
430 dz00 = _mm_sub_ps(iz0,jz0);
431 dx10 = _mm_sub_ps(ix1,jx0);
432 dy10 = _mm_sub_ps(iy1,jy0);
433 dz10 = _mm_sub_ps(iz1,jz0);
434 dx20 = _mm_sub_ps(ix2,jx0);
435 dy20 = _mm_sub_ps(iy2,jy0);
436 dz20 = _mm_sub_ps(iz2,jz0);
437 dx30 = _mm_sub_ps(ix3,jx0);
438 dy30 = _mm_sub_ps(iy3,jy0);
439 dz30 = _mm_sub_ps(iz3,jz0);
441 /* Calculate squared distance and things based on it */
442 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
443 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
444 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
445 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
447 rinv00 = gmx_mm_invsqrt_ps(rsq00);
448 rinv10 = gmx_mm_invsqrt_ps(rsq10);
449 rinv20 = gmx_mm_invsqrt_ps(rsq20);
450 rinv30 = gmx_mm_invsqrt_ps(rsq30);
452 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
453 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
454 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
456 /* Load parameters for j particles */
457 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
458 charge+jnrC+0,charge+jnrD+0);
459 vdwjidx0A = 2*vdwtype[jnrA+0];
460 vdwjidx0B = 2*vdwtype[jnrB+0];
461 vdwjidx0C = 2*vdwtype[jnrC+0];
462 vdwjidx0D = 2*vdwtype[jnrD+0];
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
468 r00 = _mm_mul_ps(rsq00,rinv00);
469 r00 = _mm_andnot_ps(dummy_mask,r00);
471 /* Compute parameters for interactions between i and j atoms */
472 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
473 vdwparam+vdwioffset0+vdwjidx0B,
474 vdwparam+vdwioffset0+vdwjidx0C,
475 vdwparam+vdwioffset0+vdwjidx0D,
478 /* Calculate table index by multiplying r with table scale and truncate to integer */
479 rt = _mm_mul_ps(r00,vftabscale);
480 vfitab = _mm_cvttps_epi32(rt);
481 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
482 vfitab = _mm_slli_epi32(vfitab,3);
484 /* CUBIC SPLINE TABLE DISPERSION */
485 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
486 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
487 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
488 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
489 _MM_TRANSPOSE4_PS(Y,F,G,H);
490 Heps = _mm_mul_ps(vfeps,H);
491 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
492 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
493 vvdw6 = _mm_mul_ps(c6_00,VV);
494 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
495 fvdw6 = _mm_mul_ps(c6_00,FF);
497 /* CUBIC SPLINE TABLE REPULSION */
498 vfitab = _mm_add_epi32(vfitab,ifour);
499 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
500 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
501 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
502 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
503 _MM_TRANSPOSE4_PS(Y,F,G,H);
504 Heps = _mm_mul_ps(vfeps,H);
505 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
506 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
507 vvdw12 = _mm_mul_ps(c12_00,VV);
508 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
509 fvdw12 = _mm_mul_ps(c12_00,FF);
510 vvdw = _mm_add_ps(vvdw12,vvdw6);
511 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
513 /* Update potential sum for this i atom from the interaction with this j atom. */
514 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
515 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
519 fscal = _mm_andnot_ps(dummy_mask,fscal);
521 /* Calculate temporary vectorial force */
522 tx = _mm_mul_ps(fscal,dx00);
523 ty = _mm_mul_ps(fscal,dy00);
524 tz = _mm_mul_ps(fscal,dz00);
526 /* Update vectorial force */
527 fix0 = _mm_add_ps(fix0,tx);
528 fiy0 = _mm_add_ps(fiy0,ty);
529 fiz0 = _mm_add_ps(fiz0,tz);
531 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
532 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
533 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
534 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
535 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
537 /**************************
538 * CALCULATE INTERACTIONS *
539 **************************/
541 /* Compute parameters for interactions between i and j atoms */
542 qq10 = _mm_mul_ps(iq1,jq0);
544 /* COULOMB ELECTROSTATICS */
545 velec = _mm_mul_ps(qq10,rinv10);
546 felec = _mm_mul_ps(velec,rinvsq10);
548 /* Update potential sum for this i atom from the interaction with this j atom. */
549 velec = _mm_andnot_ps(dummy_mask,velec);
550 velecsum = _mm_add_ps(velecsum,velec);
554 fscal = _mm_andnot_ps(dummy_mask,fscal);
556 /* Calculate temporary vectorial force */
557 tx = _mm_mul_ps(fscal,dx10);
558 ty = _mm_mul_ps(fscal,dy10);
559 tz = _mm_mul_ps(fscal,dz10);
561 /* Update vectorial force */
562 fix1 = _mm_add_ps(fix1,tx);
563 fiy1 = _mm_add_ps(fiy1,ty);
564 fiz1 = _mm_add_ps(fiz1,tz);
566 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
567 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
568 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
569 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
570 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
572 /**************************
573 * CALCULATE INTERACTIONS *
574 **************************/
576 /* Compute parameters for interactions between i and j atoms */
577 qq20 = _mm_mul_ps(iq2,jq0);
579 /* COULOMB ELECTROSTATICS */
580 velec = _mm_mul_ps(qq20,rinv20);
581 felec = _mm_mul_ps(velec,rinvsq20);
583 /* Update potential sum for this i atom from the interaction with this j atom. */
584 velec = _mm_andnot_ps(dummy_mask,velec);
585 velecsum = _mm_add_ps(velecsum,velec);
589 fscal = _mm_andnot_ps(dummy_mask,fscal);
591 /* Calculate temporary vectorial force */
592 tx = _mm_mul_ps(fscal,dx20);
593 ty = _mm_mul_ps(fscal,dy20);
594 tz = _mm_mul_ps(fscal,dz20);
596 /* Update vectorial force */
597 fix2 = _mm_add_ps(fix2,tx);
598 fiy2 = _mm_add_ps(fiy2,ty);
599 fiz2 = _mm_add_ps(fiz2,tz);
601 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
602 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
603 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
604 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
605 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
607 /**************************
608 * CALCULATE INTERACTIONS *
609 **************************/
611 /* Compute parameters for interactions between i and j atoms */
612 qq30 = _mm_mul_ps(iq3,jq0);
614 /* COULOMB ELECTROSTATICS */
615 velec = _mm_mul_ps(qq30,rinv30);
616 felec = _mm_mul_ps(velec,rinvsq30);
618 /* Update potential sum for this i atom from the interaction with this j atom. */
619 velec = _mm_andnot_ps(dummy_mask,velec);
620 velecsum = _mm_add_ps(velecsum,velec);
624 fscal = _mm_andnot_ps(dummy_mask,fscal);
626 /* Calculate temporary vectorial force */
627 tx = _mm_mul_ps(fscal,dx30);
628 ty = _mm_mul_ps(fscal,dy30);
629 tz = _mm_mul_ps(fscal,dz30);
631 /* Update vectorial force */
632 fix3 = _mm_add_ps(fix3,tx);
633 fiy3 = _mm_add_ps(fiy3,ty);
634 fiz3 = _mm_add_ps(fiz3,tz);
636 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
637 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
638 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
639 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
640 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
642 /* Inner loop uses 141 flops */
645 /* End of innermost loop */
647 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
648 f+i_coord_offset,fshift+i_shift_offset);
651 /* Update potential energies */
652 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
653 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
655 /* Increment number of inner iterations */
656 inneriter += j_index_end - j_index_start;
658 /* Outer loop uses 26 flops */
661 /* Increment number of outer iterations */
664 /* Update outer/inner flops */
666 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*141);
669 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_F_sse4_1_single
670 * Electrostatics interaction: Coulomb
671 * VdW interaction: CubicSplineTable
672 * Geometry: Water4-Particle
673 * Calculate force/pot: Force
676 nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_F_sse4_1_single
677 (t_nblist * gmx_restrict nlist,
678 rvec * gmx_restrict xx,
679 rvec * gmx_restrict ff,
680 t_forcerec * gmx_restrict fr,
681 t_mdatoms * gmx_restrict mdatoms,
682 nb_kernel_data_t * gmx_restrict kernel_data,
683 t_nrnb * gmx_restrict nrnb)
685 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
686 * just 0 for non-waters.
687 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
688 * jnr indices corresponding to data put in the four positions in the SIMD register.
690 int i_shift_offset,i_coord_offset,outeriter,inneriter;
691 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
692 int jnrA,jnrB,jnrC,jnrD;
693 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
694 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
695 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
697 real *shiftvec,*fshift,*x,*f;
698 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
700 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
702 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
704 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
706 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
708 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
709 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
710 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
711 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
712 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
713 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
714 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
715 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
718 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
721 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
722 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
724 __m128i ifour = _mm_set1_epi32(4);
725 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
727 __m128 dummy_mask,cutoff_mask;
728 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
729 __m128 one = _mm_set1_ps(1.0);
730 __m128 two = _mm_set1_ps(2.0);
736 jindex = nlist->jindex;
738 shiftidx = nlist->shift;
740 shiftvec = fr->shift_vec[0];
741 fshift = fr->fshift[0];
742 facel = _mm_set1_ps(fr->epsfac);
743 charge = mdatoms->chargeA;
744 nvdwtype = fr->ntype;
746 vdwtype = mdatoms->typeA;
748 vftab = kernel_data->table_vdw->data;
749 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
751 /* Setup water-specific parameters */
752 inr = nlist->iinr[0];
753 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
754 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
755 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
756 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
758 /* Avoid stupid compiler warnings */
759 jnrA = jnrB = jnrC = jnrD = 0;
768 for(iidx=0;iidx<4*DIM;iidx++)
773 /* Start outer loop over neighborlists */
774 for(iidx=0; iidx<nri; iidx++)
776 /* Load shift vector for this list */
777 i_shift_offset = DIM*shiftidx[iidx];
779 /* Load limits for loop over neighbors */
780 j_index_start = jindex[iidx];
781 j_index_end = jindex[iidx+1];
783 /* Get outer coordinate index */
785 i_coord_offset = DIM*inr;
787 /* Load i particle coords and add shift vector */
788 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
789 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
791 fix0 = _mm_setzero_ps();
792 fiy0 = _mm_setzero_ps();
793 fiz0 = _mm_setzero_ps();
794 fix1 = _mm_setzero_ps();
795 fiy1 = _mm_setzero_ps();
796 fiz1 = _mm_setzero_ps();
797 fix2 = _mm_setzero_ps();
798 fiy2 = _mm_setzero_ps();
799 fiz2 = _mm_setzero_ps();
800 fix3 = _mm_setzero_ps();
801 fiy3 = _mm_setzero_ps();
802 fiz3 = _mm_setzero_ps();
804 /* Start inner kernel loop */
805 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
808 /* Get j neighbor index, and coordinate index */
813 j_coord_offsetA = DIM*jnrA;
814 j_coord_offsetB = DIM*jnrB;
815 j_coord_offsetC = DIM*jnrC;
816 j_coord_offsetD = DIM*jnrD;
818 /* load j atom coordinates */
819 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
820 x+j_coord_offsetC,x+j_coord_offsetD,
823 /* Calculate displacement vector */
824 dx00 = _mm_sub_ps(ix0,jx0);
825 dy00 = _mm_sub_ps(iy0,jy0);
826 dz00 = _mm_sub_ps(iz0,jz0);
827 dx10 = _mm_sub_ps(ix1,jx0);
828 dy10 = _mm_sub_ps(iy1,jy0);
829 dz10 = _mm_sub_ps(iz1,jz0);
830 dx20 = _mm_sub_ps(ix2,jx0);
831 dy20 = _mm_sub_ps(iy2,jy0);
832 dz20 = _mm_sub_ps(iz2,jz0);
833 dx30 = _mm_sub_ps(ix3,jx0);
834 dy30 = _mm_sub_ps(iy3,jy0);
835 dz30 = _mm_sub_ps(iz3,jz0);
837 /* Calculate squared distance and things based on it */
838 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
839 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
840 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
841 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
843 rinv00 = gmx_mm_invsqrt_ps(rsq00);
844 rinv10 = gmx_mm_invsqrt_ps(rsq10);
845 rinv20 = gmx_mm_invsqrt_ps(rsq20);
846 rinv30 = gmx_mm_invsqrt_ps(rsq30);
848 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
849 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
850 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
852 /* Load parameters for j particles */
853 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
854 charge+jnrC+0,charge+jnrD+0);
855 vdwjidx0A = 2*vdwtype[jnrA+0];
856 vdwjidx0B = 2*vdwtype[jnrB+0];
857 vdwjidx0C = 2*vdwtype[jnrC+0];
858 vdwjidx0D = 2*vdwtype[jnrD+0];
860 /**************************
861 * CALCULATE INTERACTIONS *
862 **************************/
864 r00 = _mm_mul_ps(rsq00,rinv00);
866 /* Compute parameters for interactions between i and j atoms */
867 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
868 vdwparam+vdwioffset0+vdwjidx0B,
869 vdwparam+vdwioffset0+vdwjidx0C,
870 vdwparam+vdwioffset0+vdwjidx0D,
873 /* Calculate table index by multiplying r with table scale and truncate to integer */
874 rt = _mm_mul_ps(r00,vftabscale);
875 vfitab = _mm_cvttps_epi32(rt);
876 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
877 vfitab = _mm_slli_epi32(vfitab,3);
879 /* CUBIC SPLINE TABLE DISPERSION */
880 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
881 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
882 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
883 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
884 _MM_TRANSPOSE4_PS(Y,F,G,H);
885 Heps = _mm_mul_ps(vfeps,H);
886 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
887 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
888 fvdw6 = _mm_mul_ps(c6_00,FF);
890 /* CUBIC SPLINE TABLE REPULSION */
891 vfitab = _mm_add_epi32(vfitab,ifour);
892 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
893 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
894 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
895 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
896 _MM_TRANSPOSE4_PS(Y,F,G,H);
897 Heps = _mm_mul_ps(vfeps,H);
898 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
899 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
900 fvdw12 = _mm_mul_ps(c12_00,FF);
901 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
905 /* Calculate temporary vectorial force */
906 tx = _mm_mul_ps(fscal,dx00);
907 ty = _mm_mul_ps(fscal,dy00);
908 tz = _mm_mul_ps(fscal,dz00);
910 /* Update vectorial force */
911 fix0 = _mm_add_ps(fix0,tx);
912 fiy0 = _mm_add_ps(fiy0,ty);
913 fiz0 = _mm_add_ps(fiz0,tz);
915 fjptrA = f+j_coord_offsetA;
916 fjptrB = f+j_coord_offsetB;
917 fjptrC = f+j_coord_offsetC;
918 fjptrD = f+j_coord_offsetD;
919 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
921 /**************************
922 * CALCULATE INTERACTIONS *
923 **************************/
925 /* Compute parameters for interactions between i and j atoms */
926 qq10 = _mm_mul_ps(iq1,jq0);
928 /* COULOMB ELECTROSTATICS */
929 velec = _mm_mul_ps(qq10,rinv10);
930 felec = _mm_mul_ps(velec,rinvsq10);
934 /* Calculate temporary vectorial force */
935 tx = _mm_mul_ps(fscal,dx10);
936 ty = _mm_mul_ps(fscal,dy10);
937 tz = _mm_mul_ps(fscal,dz10);
939 /* Update vectorial force */
940 fix1 = _mm_add_ps(fix1,tx);
941 fiy1 = _mm_add_ps(fiy1,ty);
942 fiz1 = _mm_add_ps(fiz1,tz);
944 fjptrA = f+j_coord_offsetA;
945 fjptrB = f+j_coord_offsetB;
946 fjptrC = f+j_coord_offsetC;
947 fjptrD = f+j_coord_offsetD;
948 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
950 /**************************
951 * CALCULATE INTERACTIONS *
952 **************************/
954 /* Compute parameters for interactions between i and j atoms */
955 qq20 = _mm_mul_ps(iq2,jq0);
957 /* COULOMB ELECTROSTATICS */
958 velec = _mm_mul_ps(qq20,rinv20);
959 felec = _mm_mul_ps(velec,rinvsq20);
963 /* Calculate temporary vectorial force */
964 tx = _mm_mul_ps(fscal,dx20);
965 ty = _mm_mul_ps(fscal,dy20);
966 tz = _mm_mul_ps(fscal,dz20);
968 /* Update vectorial force */
969 fix2 = _mm_add_ps(fix2,tx);
970 fiy2 = _mm_add_ps(fiy2,ty);
971 fiz2 = _mm_add_ps(fiz2,tz);
973 fjptrA = f+j_coord_offsetA;
974 fjptrB = f+j_coord_offsetB;
975 fjptrC = f+j_coord_offsetC;
976 fjptrD = f+j_coord_offsetD;
977 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
979 /**************************
980 * CALCULATE INTERACTIONS *
981 **************************/
983 /* Compute parameters for interactions between i and j atoms */
984 qq30 = _mm_mul_ps(iq3,jq0);
986 /* COULOMB ELECTROSTATICS */
987 velec = _mm_mul_ps(qq30,rinv30);
988 felec = _mm_mul_ps(velec,rinvsq30);
992 /* Calculate temporary vectorial force */
993 tx = _mm_mul_ps(fscal,dx30);
994 ty = _mm_mul_ps(fscal,dy30);
995 tz = _mm_mul_ps(fscal,dz30);
997 /* Update vectorial force */
998 fix3 = _mm_add_ps(fix3,tx);
999 fiy3 = _mm_add_ps(fiy3,ty);
1000 fiz3 = _mm_add_ps(fiz3,tz);
1002 fjptrA = f+j_coord_offsetA;
1003 fjptrB = f+j_coord_offsetB;
1004 fjptrC = f+j_coord_offsetC;
1005 fjptrD = f+j_coord_offsetD;
1006 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1008 /* Inner loop uses 129 flops */
1011 if(jidx<j_index_end)
1014 /* Get j neighbor index, and coordinate index */
1015 jnrlistA = jjnr[jidx];
1016 jnrlistB = jjnr[jidx+1];
1017 jnrlistC = jjnr[jidx+2];
1018 jnrlistD = jjnr[jidx+3];
1019 /* Sign of each element will be negative for non-real atoms.
1020 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1021 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1023 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1024 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1025 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1026 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1027 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1028 j_coord_offsetA = DIM*jnrA;
1029 j_coord_offsetB = DIM*jnrB;
1030 j_coord_offsetC = DIM*jnrC;
1031 j_coord_offsetD = DIM*jnrD;
1033 /* load j atom coordinates */
1034 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1035 x+j_coord_offsetC,x+j_coord_offsetD,
1038 /* Calculate displacement vector */
1039 dx00 = _mm_sub_ps(ix0,jx0);
1040 dy00 = _mm_sub_ps(iy0,jy0);
1041 dz00 = _mm_sub_ps(iz0,jz0);
1042 dx10 = _mm_sub_ps(ix1,jx0);
1043 dy10 = _mm_sub_ps(iy1,jy0);
1044 dz10 = _mm_sub_ps(iz1,jz0);
1045 dx20 = _mm_sub_ps(ix2,jx0);
1046 dy20 = _mm_sub_ps(iy2,jy0);
1047 dz20 = _mm_sub_ps(iz2,jz0);
1048 dx30 = _mm_sub_ps(ix3,jx0);
1049 dy30 = _mm_sub_ps(iy3,jy0);
1050 dz30 = _mm_sub_ps(iz3,jz0);
1052 /* Calculate squared distance and things based on it */
1053 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1054 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1055 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1056 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1058 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1059 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1060 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1061 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1063 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1064 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1065 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1067 /* Load parameters for j particles */
1068 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1069 charge+jnrC+0,charge+jnrD+0);
1070 vdwjidx0A = 2*vdwtype[jnrA+0];
1071 vdwjidx0B = 2*vdwtype[jnrB+0];
1072 vdwjidx0C = 2*vdwtype[jnrC+0];
1073 vdwjidx0D = 2*vdwtype[jnrD+0];
1075 /**************************
1076 * CALCULATE INTERACTIONS *
1077 **************************/
1079 r00 = _mm_mul_ps(rsq00,rinv00);
1080 r00 = _mm_andnot_ps(dummy_mask,r00);
1082 /* Compute parameters for interactions between i and j atoms */
1083 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1084 vdwparam+vdwioffset0+vdwjidx0B,
1085 vdwparam+vdwioffset0+vdwjidx0C,
1086 vdwparam+vdwioffset0+vdwjidx0D,
1089 /* Calculate table index by multiplying r with table scale and truncate to integer */
1090 rt = _mm_mul_ps(r00,vftabscale);
1091 vfitab = _mm_cvttps_epi32(rt);
1092 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1093 vfitab = _mm_slli_epi32(vfitab,3);
1095 /* CUBIC SPLINE TABLE DISPERSION */
1096 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1097 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1098 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1099 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1100 _MM_TRANSPOSE4_PS(Y,F,G,H);
1101 Heps = _mm_mul_ps(vfeps,H);
1102 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1103 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1104 fvdw6 = _mm_mul_ps(c6_00,FF);
1106 /* CUBIC SPLINE TABLE REPULSION */
1107 vfitab = _mm_add_epi32(vfitab,ifour);
1108 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1109 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1110 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1111 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1112 _MM_TRANSPOSE4_PS(Y,F,G,H);
1113 Heps = _mm_mul_ps(vfeps,H);
1114 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1115 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1116 fvdw12 = _mm_mul_ps(c12_00,FF);
1117 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1121 fscal = _mm_andnot_ps(dummy_mask,fscal);
1123 /* Calculate temporary vectorial force */
1124 tx = _mm_mul_ps(fscal,dx00);
1125 ty = _mm_mul_ps(fscal,dy00);
1126 tz = _mm_mul_ps(fscal,dz00);
1128 /* Update vectorial force */
1129 fix0 = _mm_add_ps(fix0,tx);
1130 fiy0 = _mm_add_ps(fiy0,ty);
1131 fiz0 = _mm_add_ps(fiz0,tz);
1133 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1134 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1135 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1136 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1137 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1139 /**************************
1140 * CALCULATE INTERACTIONS *
1141 **************************/
1143 /* Compute parameters for interactions between i and j atoms */
1144 qq10 = _mm_mul_ps(iq1,jq0);
1146 /* COULOMB ELECTROSTATICS */
1147 velec = _mm_mul_ps(qq10,rinv10);
1148 felec = _mm_mul_ps(velec,rinvsq10);
1152 fscal = _mm_andnot_ps(dummy_mask,fscal);
1154 /* Calculate temporary vectorial force */
1155 tx = _mm_mul_ps(fscal,dx10);
1156 ty = _mm_mul_ps(fscal,dy10);
1157 tz = _mm_mul_ps(fscal,dz10);
1159 /* Update vectorial force */
1160 fix1 = _mm_add_ps(fix1,tx);
1161 fiy1 = _mm_add_ps(fiy1,ty);
1162 fiz1 = _mm_add_ps(fiz1,tz);
1164 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1165 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1166 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1167 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1168 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1170 /**************************
1171 * CALCULATE INTERACTIONS *
1172 **************************/
1174 /* Compute parameters for interactions between i and j atoms */
1175 qq20 = _mm_mul_ps(iq2,jq0);
1177 /* COULOMB ELECTROSTATICS */
1178 velec = _mm_mul_ps(qq20,rinv20);
1179 felec = _mm_mul_ps(velec,rinvsq20);
1183 fscal = _mm_andnot_ps(dummy_mask,fscal);
1185 /* Calculate temporary vectorial force */
1186 tx = _mm_mul_ps(fscal,dx20);
1187 ty = _mm_mul_ps(fscal,dy20);
1188 tz = _mm_mul_ps(fscal,dz20);
1190 /* Update vectorial force */
1191 fix2 = _mm_add_ps(fix2,tx);
1192 fiy2 = _mm_add_ps(fiy2,ty);
1193 fiz2 = _mm_add_ps(fiz2,tz);
1195 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1196 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1197 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1198 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1199 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1201 /**************************
1202 * CALCULATE INTERACTIONS *
1203 **************************/
1205 /* Compute parameters for interactions between i and j atoms */
1206 qq30 = _mm_mul_ps(iq3,jq0);
1208 /* COULOMB ELECTROSTATICS */
1209 velec = _mm_mul_ps(qq30,rinv30);
1210 felec = _mm_mul_ps(velec,rinvsq30);
1214 fscal = _mm_andnot_ps(dummy_mask,fscal);
1216 /* Calculate temporary vectorial force */
1217 tx = _mm_mul_ps(fscal,dx30);
1218 ty = _mm_mul_ps(fscal,dy30);
1219 tz = _mm_mul_ps(fscal,dz30);
1221 /* Update vectorial force */
1222 fix3 = _mm_add_ps(fix3,tx);
1223 fiy3 = _mm_add_ps(fiy3,ty);
1224 fiz3 = _mm_add_ps(fiz3,tz);
1226 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1227 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1228 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1229 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1230 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1232 /* Inner loop uses 130 flops */
1235 /* End of innermost loop */
1237 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1238 f+i_coord_offset,fshift+i_shift_offset);
1240 /* Increment number of inner iterations */
1241 inneriter += j_index_end - j_index_start;
1243 /* Outer loop uses 24 flops */
1246 /* Increment number of outer iterations */
1249 /* Update outer/inner flops */
1251 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*130);