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_ElecEwSh_VdwLJSh_GeomW4P1_VF_sse4_1_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEwSh_VdwLJSh_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 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
94 __m128 dummy_mask,cutoff_mask;
95 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
96 __m128 one = _mm_set1_ps(1.0);
97 __m128 two = _mm_set1_ps(2.0);
103 jindex = nlist->jindex;
105 shiftidx = nlist->shift;
107 shiftvec = fr->shift_vec[0];
108 fshift = fr->fshift[0];
109 facel = _mm_set1_ps(fr->epsfac);
110 charge = mdatoms->chargeA;
111 nvdwtype = fr->ntype;
113 vdwtype = mdatoms->typeA;
115 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
116 ewtab = fr->ic->tabq_coul_FDV0;
117 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
118 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
120 /* Setup water-specific parameters */
121 inr = nlist->iinr[0];
122 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
123 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
124 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
125 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
127 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
128 rcutoff_scalar = fr->rcoulomb;
129 rcutoff = _mm_set1_ps(rcutoff_scalar);
130 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
132 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
133 rvdw = _mm_set1_ps(fr->rvdw);
135 /* Avoid stupid compiler warnings */
136 jnrA = jnrB = jnrC = jnrD = 0;
145 for(iidx=0;iidx<4*DIM;iidx++)
150 /* Start outer loop over neighborlists */
151 for(iidx=0; iidx<nri; iidx++)
153 /* Load shift vector for this list */
154 i_shift_offset = DIM*shiftidx[iidx];
156 /* Load limits for loop over neighbors */
157 j_index_start = jindex[iidx];
158 j_index_end = jindex[iidx+1];
160 /* Get outer coordinate index */
162 i_coord_offset = DIM*inr;
164 /* Load i particle coords and add shift vector */
165 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
166 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
168 fix0 = _mm_setzero_ps();
169 fiy0 = _mm_setzero_ps();
170 fiz0 = _mm_setzero_ps();
171 fix1 = _mm_setzero_ps();
172 fiy1 = _mm_setzero_ps();
173 fiz1 = _mm_setzero_ps();
174 fix2 = _mm_setzero_ps();
175 fiy2 = _mm_setzero_ps();
176 fiz2 = _mm_setzero_ps();
177 fix3 = _mm_setzero_ps();
178 fiy3 = _mm_setzero_ps();
179 fiz3 = _mm_setzero_ps();
181 /* Reset potential sums */
182 velecsum = _mm_setzero_ps();
183 vvdwsum = _mm_setzero_ps();
185 /* Start inner kernel loop */
186 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
189 /* Get j neighbor index, and coordinate index */
194 j_coord_offsetA = DIM*jnrA;
195 j_coord_offsetB = DIM*jnrB;
196 j_coord_offsetC = DIM*jnrC;
197 j_coord_offsetD = DIM*jnrD;
199 /* load j atom coordinates */
200 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
201 x+j_coord_offsetC,x+j_coord_offsetD,
204 /* Calculate displacement vector */
205 dx00 = _mm_sub_ps(ix0,jx0);
206 dy00 = _mm_sub_ps(iy0,jy0);
207 dz00 = _mm_sub_ps(iz0,jz0);
208 dx10 = _mm_sub_ps(ix1,jx0);
209 dy10 = _mm_sub_ps(iy1,jy0);
210 dz10 = _mm_sub_ps(iz1,jz0);
211 dx20 = _mm_sub_ps(ix2,jx0);
212 dy20 = _mm_sub_ps(iy2,jy0);
213 dz20 = _mm_sub_ps(iz2,jz0);
214 dx30 = _mm_sub_ps(ix3,jx0);
215 dy30 = _mm_sub_ps(iy3,jy0);
216 dz30 = _mm_sub_ps(iz3,jz0);
218 /* Calculate squared distance and things based on it */
219 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
220 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
221 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
222 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
224 rinv10 = gmx_mm_invsqrt_ps(rsq10);
225 rinv20 = gmx_mm_invsqrt_ps(rsq20);
226 rinv30 = gmx_mm_invsqrt_ps(rsq30);
228 rinvsq00 = gmx_mm_inv_ps(rsq00);
229 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
230 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
231 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
233 /* Load parameters for j particles */
234 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
235 charge+jnrC+0,charge+jnrD+0);
236 vdwjidx0A = 2*vdwtype[jnrA+0];
237 vdwjidx0B = 2*vdwtype[jnrB+0];
238 vdwjidx0C = 2*vdwtype[jnrC+0];
239 vdwjidx0D = 2*vdwtype[jnrD+0];
241 fjx0 = _mm_setzero_ps();
242 fjy0 = _mm_setzero_ps();
243 fjz0 = _mm_setzero_ps();
245 /**************************
246 * CALCULATE INTERACTIONS *
247 **************************/
249 if (gmx_mm_any_lt(rsq00,rcutoff2))
252 /* Compute parameters for interactions between i and j atoms */
253 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
254 vdwparam+vdwioffset0+vdwjidx0B,
255 vdwparam+vdwioffset0+vdwjidx0C,
256 vdwparam+vdwioffset0+vdwjidx0D,
259 /* LENNARD-JONES DISPERSION/REPULSION */
261 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
262 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
263 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
264 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
265 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
266 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
268 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
270 /* Update potential sum for this i atom from the interaction with this j atom. */
271 vvdw = _mm_and_ps(vvdw,cutoff_mask);
272 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
276 fscal = _mm_and_ps(fscal,cutoff_mask);
278 /* Calculate temporary vectorial force */
279 tx = _mm_mul_ps(fscal,dx00);
280 ty = _mm_mul_ps(fscal,dy00);
281 tz = _mm_mul_ps(fscal,dz00);
283 /* Update vectorial force */
284 fix0 = _mm_add_ps(fix0,tx);
285 fiy0 = _mm_add_ps(fiy0,ty);
286 fiz0 = _mm_add_ps(fiz0,tz);
288 fjx0 = _mm_add_ps(fjx0,tx);
289 fjy0 = _mm_add_ps(fjy0,ty);
290 fjz0 = _mm_add_ps(fjz0,tz);
294 /**************************
295 * CALCULATE INTERACTIONS *
296 **************************/
298 if (gmx_mm_any_lt(rsq10,rcutoff2))
301 r10 = _mm_mul_ps(rsq10,rinv10);
303 /* Compute parameters for interactions between i and j atoms */
304 qq10 = _mm_mul_ps(iq1,jq0);
306 /* EWALD ELECTROSTATICS */
308 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
309 ewrt = _mm_mul_ps(r10,ewtabscale);
310 ewitab = _mm_cvttps_epi32(ewrt);
311 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
312 ewitab = _mm_slli_epi32(ewitab,2);
313 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
314 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
315 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
316 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
317 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
318 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
319 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
320 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
321 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
323 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
325 /* Update potential sum for this i atom from the interaction with this j atom. */
326 velec = _mm_and_ps(velec,cutoff_mask);
327 velecsum = _mm_add_ps(velecsum,velec);
331 fscal = _mm_and_ps(fscal,cutoff_mask);
333 /* Calculate temporary vectorial force */
334 tx = _mm_mul_ps(fscal,dx10);
335 ty = _mm_mul_ps(fscal,dy10);
336 tz = _mm_mul_ps(fscal,dz10);
338 /* Update vectorial force */
339 fix1 = _mm_add_ps(fix1,tx);
340 fiy1 = _mm_add_ps(fiy1,ty);
341 fiz1 = _mm_add_ps(fiz1,tz);
343 fjx0 = _mm_add_ps(fjx0,tx);
344 fjy0 = _mm_add_ps(fjy0,ty);
345 fjz0 = _mm_add_ps(fjz0,tz);
349 /**************************
350 * CALCULATE INTERACTIONS *
351 **************************/
353 if (gmx_mm_any_lt(rsq20,rcutoff2))
356 r20 = _mm_mul_ps(rsq20,rinv20);
358 /* Compute parameters for interactions between i and j atoms */
359 qq20 = _mm_mul_ps(iq2,jq0);
361 /* EWALD ELECTROSTATICS */
363 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
364 ewrt = _mm_mul_ps(r20,ewtabscale);
365 ewitab = _mm_cvttps_epi32(ewrt);
366 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
367 ewitab = _mm_slli_epi32(ewitab,2);
368 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
369 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
370 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
371 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
372 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
373 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
374 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
375 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
376 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
378 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
380 /* Update potential sum for this i atom from the interaction with this j atom. */
381 velec = _mm_and_ps(velec,cutoff_mask);
382 velecsum = _mm_add_ps(velecsum,velec);
386 fscal = _mm_and_ps(fscal,cutoff_mask);
388 /* Calculate temporary vectorial force */
389 tx = _mm_mul_ps(fscal,dx20);
390 ty = _mm_mul_ps(fscal,dy20);
391 tz = _mm_mul_ps(fscal,dz20);
393 /* Update vectorial force */
394 fix2 = _mm_add_ps(fix2,tx);
395 fiy2 = _mm_add_ps(fiy2,ty);
396 fiz2 = _mm_add_ps(fiz2,tz);
398 fjx0 = _mm_add_ps(fjx0,tx);
399 fjy0 = _mm_add_ps(fjy0,ty);
400 fjz0 = _mm_add_ps(fjz0,tz);
404 /**************************
405 * CALCULATE INTERACTIONS *
406 **************************/
408 if (gmx_mm_any_lt(rsq30,rcutoff2))
411 r30 = _mm_mul_ps(rsq30,rinv30);
413 /* Compute parameters for interactions between i and j atoms */
414 qq30 = _mm_mul_ps(iq3,jq0);
416 /* EWALD ELECTROSTATICS */
418 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
419 ewrt = _mm_mul_ps(r30,ewtabscale);
420 ewitab = _mm_cvttps_epi32(ewrt);
421 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
422 ewitab = _mm_slli_epi32(ewitab,2);
423 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
424 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
425 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
426 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
427 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
428 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
429 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
430 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_sub_ps(rinv30,sh_ewald),velec));
431 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
433 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
435 /* Update potential sum for this i atom from the interaction with this j atom. */
436 velec = _mm_and_ps(velec,cutoff_mask);
437 velecsum = _mm_add_ps(velecsum,velec);
441 fscal = _mm_and_ps(fscal,cutoff_mask);
443 /* Calculate temporary vectorial force */
444 tx = _mm_mul_ps(fscal,dx30);
445 ty = _mm_mul_ps(fscal,dy30);
446 tz = _mm_mul_ps(fscal,dz30);
448 /* Update vectorial force */
449 fix3 = _mm_add_ps(fix3,tx);
450 fiy3 = _mm_add_ps(fiy3,ty);
451 fiz3 = _mm_add_ps(fiz3,tz);
453 fjx0 = _mm_add_ps(fjx0,tx);
454 fjy0 = _mm_add_ps(fjy0,ty);
455 fjz0 = _mm_add_ps(fjz0,tz);
459 fjptrA = f+j_coord_offsetA;
460 fjptrB = f+j_coord_offsetB;
461 fjptrC = f+j_coord_offsetC;
462 fjptrD = f+j_coord_offsetD;
464 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
466 /* Inner loop uses 179 flops */
472 /* Get j neighbor index, and coordinate index */
473 jnrlistA = jjnr[jidx];
474 jnrlistB = jjnr[jidx+1];
475 jnrlistC = jjnr[jidx+2];
476 jnrlistD = jjnr[jidx+3];
477 /* Sign of each element will be negative for non-real atoms.
478 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
479 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
481 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
482 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
483 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
484 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
485 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
486 j_coord_offsetA = DIM*jnrA;
487 j_coord_offsetB = DIM*jnrB;
488 j_coord_offsetC = DIM*jnrC;
489 j_coord_offsetD = DIM*jnrD;
491 /* load j atom coordinates */
492 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
493 x+j_coord_offsetC,x+j_coord_offsetD,
496 /* Calculate displacement vector */
497 dx00 = _mm_sub_ps(ix0,jx0);
498 dy00 = _mm_sub_ps(iy0,jy0);
499 dz00 = _mm_sub_ps(iz0,jz0);
500 dx10 = _mm_sub_ps(ix1,jx0);
501 dy10 = _mm_sub_ps(iy1,jy0);
502 dz10 = _mm_sub_ps(iz1,jz0);
503 dx20 = _mm_sub_ps(ix2,jx0);
504 dy20 = _mm_sub_ps(iy2,jy0);
505 dz20 = _mm_sub_ps(iz2,jz0);
506 dx30 = _mm_sub_ps(ix3,jx0);
507 dy30 = _mm_sub_ps(iy3,jy0);
508 dz30 = _mm_sub_ps(iz3,jz0);
510 /* Calculate squared distance and things based on it */
511 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
512 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
513 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
514 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
516 rinv10 = gmx_mm_invsqrt_ps(rsq10);
517 rinv20 = gmx_mm_invsqrt_ps(rsq20);
518 rinv30 = gmx_mm_invsqrt_ps(rsq30);
520 rinvsq00 = gmx_mm_inv_ps(rsq00);
521 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
522 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
523 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
525 /* Load parameters for j particles */
526 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
527 charge+jnrC+0,charge+jnrD+0);
528 vdwjidx0A = 2*vdwtype[jnrA+0];
529 vdwjidx0B = 2*vdwtype[jnrB+0];
530 vdwjidx0C = 2*vdwtype[jnrC+0];
531 vdwjidx0D = 2*vdwtype[jnrD+0];
533 fjx0 = _mm_setzero_ps();
534 fjy0 = _mm_setzero_ps();
535 fjz0 = _mm_setzero_ps();
537 /**************************
538 * CALCULATE INTERACTIONS *
539 **************************/
541 if (gmx_mm_any_lt(rsq00,rcutoff2))
544 /* Compute parameters for interactions between i and j atoms */
545 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
546 vdwparam+vdwioffset0+vdwjidx0B,
547 vdwparam+vdwioffset0+vdwjidx0C,
548 vdwparam+vdwioffset0+vdwjidx0D,
551 /* LENNARD-JONES DISPERSION/REPULSION */
553 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
554 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
555 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
556 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
557 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
558 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
560 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
562 /* Update potential sum for this i atom from the interaction with this j atom. */
563 vvdw = _mm_and_ps(vvdw,cutoff_mask);
564 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
565 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
569 fscal = _mm_and_ps(fscal,cutoff_mask);
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);
589 /**************************
590 * CALCULATE INTERACTIONS *
591 **************************/
593 if (gmx_mm_any_lt(rsq10,rcutoff2))
596 r10 = _mm_mul_ps(rsq10,rinv10);
597 r10 = _mm_andnot_ps(dummy_mask,r10);
599 /* Compute parameters for interactions between i and j atoms */
600 qq10 = _mm_mul_ps(iq1,jq0);
602 /* EWALD ELECTROSTATICS */
604 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
605 ewrt = _mm_mul_ps(r10,ewtabscale);
606 ewitab = _mm_cvttps_epi32(ewrt);
607 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
608 ewitab = _mm_slli_epi32(ewitab,2);
609 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
610 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
611 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
612 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
613 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
614 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
615 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
616 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
617 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
619 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
621 /* Update potential sum for this i atom from the interaction with this j atom. */
622 velec = _mm_and_ps(velec,cutoff_mask);
623 velec = _mm_andnot_ps(dummy_mask,velec);
624 velecsum = _mm_add_ps(velecsum,velec);
628 fscal = _mm_and_ps(fscal,cutoff_mask);
630 fscal = _mm_andnot_ps(dummy_mask,fscal);
632 /* Calculate temporary vectorial force */
633 tx = _mm_mul_ps(fscal,dx10);
634 ty = _mm_mul_ps(fscal,dy10);
635 tz = _mm_mul_ps(fscal,dz10);
637 /* Update vectorial force */
638 fix1 = _mm_add_ps(fix1,tx);
639 fiy1 = _mm_add_ps(fiy1,ty);
640 fiz1 = _mm_add_ps(fiz1,tz);
642 fjx0 = _mm_add_ps(fjx0,tx);
643 fjy0 = _mm_add_ps(fjy0,ty);
644 fjz0 = _mm_add_ps(fjz0,tz);
648 /**************************
649 * CALCULATE INTERACTIONS *
650 **************************/
652 if (gmx_mm_any_lt(rsq20,rcutoff2))
655 r20 = _mm_mul_ps(rsq20,rinv20);
656 r20 = _mm_andnot_ps(dummy_mask,r20);
658 /* Compute parameters for interactions between i and j atoms */
659 qq20 = _mm_mul_ps(iq2,jq0);
661 /* EWALD ELECTROSTATICS */
663 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
664 ewrt = _mm_mul_ps(r20,ewtabscale);
665 ewitab = _mm_cvttps_epi32(ewrt);
666 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
667 ewitab = _mm_slli_epi32(ewitab,2);
668 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
669 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
670 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
671 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
672 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
673 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
674 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
675 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
676 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
678 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
680 /* Update potential sum for this i atom from the interaction with this j atom. */
681 velec = _mm_and_ps(velec,cutoff_mask);
682 velec = _mm_andnot_ps(dummy_mask,velec);
683 velecsum = _mm_add_ps(velecsum,velec);
687 fscal = _mm_and_ps(fscal,cutoff_mask);
689 fscal = _mm_andnot_ps(dummy_mask,fscal);
691 /* Calculate temporary vectorial force */
692 tx = _mm_mul_ps(fscal,dx20);
693 ty = _mm_mul_ps(fscal,dy20);
694 tz = _mm_mul_ps(fscal,dz20);
696 /* Update vectorial force */
697 fix2 = _mm_add_ps(fix2,tx);
698 fiy2 = _mm_add_ps(fiy2,ty);
699 fiz2 = _mm_add_ps(fiz2,tz);
701 fjx0 = _mm_add_ps(fjx0,tx);
702 fjy0 = _mm_add_ps(fjy0,ty);
703 fjz0 = _mm_add_ps(fjz0,tz);
707 /**************************
708 * CALCULATE INTERACTIONS *
709 **************************/
711 if (gmx_mm_any_lt(rsq30,rcutoff2))
714 r30 = _mm_mul_ps(rsq30,rinv30);
715 r30 = _mm_andnot_ps(dummy_mask,r30);
717 /* Compute parameters for interactions between i and j atoms */
718 qq30 = _mm_mul_ps(iq3,jq0);
720 /* EWALD ELECTROSTATICS */
722 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
723 ewrt = _mm_mul_ps(r30,ewtabscale);
724 ewitab = _mm_cvttps_epi32(ewrt);
725 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
726 ewitab = _mm_slli_epi32(ewitab,2);
727 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
728 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
729 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
730 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
731 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
732 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
733 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
734 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_sub_ps(rinv30,sh_ewald),velec));
735 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
737 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
739 /* Update potential sum for this i atom from the interaction with this j atom. */
740 velec = _mm_and_ps(velec,cutoff_mask);
741 velec = _mm_andnot_ps(dummy_mask,velec);
742 velecsum = _mm_add_ps(velecsum,velec);
746 fscal = _mm_and_ps(fscal,cutoff_mask);
748 fscal = _mm_andnot_ps(dummy_mask,fscal);
750 /* Calculate temporary vectorial force */
751 tx = _mm_mul_ps(fscal,dx30);
752 ty = _mm_mul_ps(fscal,dy30);
753 tz = _mm_mul_ps(fscal,dz30);
755 /* Update vectorial force */
756 fix3 = _mm_add_ps(fix3,tx);
757 fiy3 = _mm_add_ps(fiy3,ty);
758 fiz3 = _mm_add_ps(fiz3,tz);
760 fjx0 = _mm_add_ps(fjx0,tx);
761 fjy0 = _mm_add_ps(fjy0,ty);
762 fjz0 = _mm_add_ps(fjz0,tz);
766 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
767 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
768 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
769 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
771 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
773 /* Inner loop uses 182 flops */
776 /* End of innermost loop */
778 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
779 f+i_coord_offset,fshift+i_shift_offset);
782 /* Update potential energies */
783 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
784 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
786 /* Increment number of inner iterations */
787 inneriter += j_index_end - j_index_start;
789 /* Outer loop uses 26 flops */
792 /* Increment number of outer iterations */
795 /* Update outer/inner flops */
797 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*182);
800 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_F_sse4_1_single
801 * Electrostatics interaction: Ewald
802 * VdW interaction: LennardJones
803 * Geometry: Water4-Particle
804 * Calculate force/pot: Force
807 nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_F_sse4_1_single
808 (t_nblist * gmx_restrict nlist,
809 rvec * gmx_restrict xx,
810 rvec * gmx_restrict ff,
811 t_forcerec * gmx_restrict fr,
812 t_mdatoms * gmx_restrict mdatoms,
813 nb_kernel_data_t * gmx_restrict kernel_data,
814 t_nrnb * gmx_restrict nrnb)
816 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
817 * just 0 for non-waters.
818 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
819 * jnr indices corresponding to data put in the four positions in the SIMD register.
821 int i_shift_offset,i_coord_offset,outeriter,inneriter;
822 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
823 int jnrA,jnrB,jnrC,jnrD;
824 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
825 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
826 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
828 real *shiftvec,*fshift,*x,*f;
829 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
831 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
833 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
835 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
837 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
839 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
840 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
841 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
842 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
843 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
844 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
845 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
846 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
849 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
852 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
853 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
855 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
857 __m128 dummy_mask,cutoff_mask;
858 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
859 __m128 one = _mm_set1_ps(1.0);
860 __m128 two = _mm_set1_ps(2.0);
866 jindex = nlist->jindex;
868 shiftidx = nlist->shift;
870 shiftvec = fr->shift_vec[0];
871 fshift = fr->fshift[0];
872 facel = _mm_set1_ps(fr->epsfac);
873 charge = mdatoms->chargeA;
874 nvdwtype = fr->ntype;
876 vdwtype = mdatoms->typeA;
878 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
879 ewtab = fr->ic->tabq_coul_F;
880 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
881 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
883 /* Setup water-specific parameters */
884 inr = nlist->iinr[0];
885 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
886 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
887 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
888 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
890 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
891 rcutoff_scalar = fr->rcoulomb;
892 rcutoff = _mm_set1_ps(rcutoff_scalar);
893 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
895 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
896 rvdw = _mm_set1_ps(fr->rvdw);
898 /* Avoid stupid compiler warnings */
899 jnrA = jnrB = jnrC = jnrD = 0;
908 for(iidx=0;iidx<4*DIM;iidx++)
913 /* Start outer loop over neighborlists */
914 for(iidx=0; iidx<nri; iidx++)
916 /* Load shift vector for this list */
917 i_shift_offset = DIM*shiftidx[iidx];
919 /* Load limits for loop over neighbors */
920 j_index_start = jindex[iidx];
921 j_index_end = jindex[iidx+1];
923 /* Get outer coordinate index */
925 i_coord_offset = DIM*inr;
927 /* Load i particle coords and add shift vector */
928 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
929 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
931 fix0 = _mm_setzero_ps();
932 fiy0 = _mm_setzero_ps();
933 fiz0 = _mm_setzero_ps();
934 fix1 = _mm_setzero_ps();
935 fiy1 = _mm_setzero_ps();
936 fiz1 = _mm_setzero_ps();
937 fix2 = _mm_setzero_ps();
938 fiy2 = _mm_setzero_ps();
939 fiz2 = _mm_setzero_ps();
940 fix3 = _mm_setzero_ps();
941 fiy3 = _mm_setzero_ps();
942 fiz3 = _mm_setzero_ps();
944 /* Start inner kernel loop */
945 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
948 /* Get j neighbor index, and coordinate index */
953 j_coord_offsetA = DIM*jnrA;
954 j_coord_offsetB = DIM*jnrB;
955 j_coord_offsetC = DIM*jnrC;
956 j_coord_offsetD = DIM*jnrD;
958 /* load j atom coordinates */
959 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
960 x+j_coord_offsetC,x+j_coord_offsetD,
963 /* Calculate displacement vector */
964 dx00 = _mm_sub_ps(ix0,jx0);
965 dy00 = _mm_sub_ps(iy0,jy0);
966 dz00 = _mm_sub_ps(iz0,jz0);
967 dx10 = _mm_sub_ps(ix1,jx0);
968 dy10 = _mm_sub_ps(iy1,jy0);
969 dz10 = _mm_sub_ps(iz1,jz0);
970 dx20 = _mm_sub_ps(ix2,jx0);
971 dy20 = _mm_sub_ps(iy2,jy0);
972 dz20 = _mm_sub_ps(iz2,jz0);
973 dx30 = _mm_sub_ps(ix3,jx0);
974 dy30 = _mm_sub_ps(iy3,jy0);
975 dz30 = _mm_sub_ps(iz3,jz0);
977 /* Calculate squared distance and things based on it */
978 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
979 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
980 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
981 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
983 rinv10 = gmx_mm_invsqrt_ps(rsq10);
984 rinv20 = gmx_mm_invsqrt_ps(rsq20);
985 rinv30 = gmx_mm_invsqrt_ps(rsq30);
987 rinvsq00 = gmx_mm_inv_ps(rsq00);
988 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
989 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
990 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
992 /* Load parameters for j particles */
993 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
994 charge+jnrC+0,charge+jnrD+0);
995 vdwjidx0A = 2*vdwtype[jnrA+0];
996 vdwjidx0B = 2*vdwtype[jnrB+0];
997 vdwjidx0C = 2*vdwtype[jnrC+0];
998 vdwjidx0D = 2*vdwtype[jnrD+0];
1000 fjx0 = _mm_setzero_ps();
1001 fjy0 = _mm_setzero_ps();
1002 fjz0 = _mm_setzero_ps();
1004 /**************************
1005 * CALCULATE INTERACTIONS *
1006 **************************/
1008 if (gmx_mm_any_lt(rsq00,rcutoff2))
1011 /* Compute parameters for interactions between i and j atoms */
1012 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1013 vdwparam+vdwioffset0+vdwjidx0B,
1014 vdwparam+vdwioffset0+vdwjidx0C,
1015 vdwparam+vdwioffset0+vdwjidx0D,
1018 /* LENNARD-JONES DISPERSION/REPULSION */
1020 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1021 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1023 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1027 fscal = _mm_and_ps(fscal,cutoff_mask);
1029 /* Calculate temporary vectorial force */
1030 tx = _mm_mul_ps(fscal,dx00);
1031 ty = _mm_mul_ps(fscal,dy00);
1032 tz = _mm_mul_ps(fscal,dz00);
1034 /* Update vectorial force */
1035 fix0 = _mm_add_ps(fix0,tx);
1036 fiy0 = _mm_add_ps(fiy0,ty);
1037 fiz0 = _mm_add_ps(fiz0,tz);
1039 fjx0 = _mm_add_ps(fjx0,tx);
1040 fjy0 = _mm_add_ps(fjy0,ty);
1041 fjz0 = _mm_add_ps(fjz0,tz);
1045 /**************************
1046 * CALCULATE INTERACTIONS *
1047 **************************/
1049 if (gmx_mm_any_lt(rsq10,rcutoff2))
1052 r10 = _mm_mul_ps(rsq10,rinv10);
1054 /* Compute parameters for interactions between i and j atoms */
1055 qq10 = _mm_mul_ps(iq1,jq0);
1057 /* EWALD ELECTROSTATICS */
1059 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1060 ewrt = _mm_mul_ps(r10,ewtabscale);
1061 ewitab = _mm_cvttps_epi32(ewrt);
1062 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1063 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1064 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1066 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1067 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1069 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1073 fscal = _mm_and_ps(fscal,cutoff_mask);
1075 /* Calculate temporary vectorial force */
1076 tx = _mm_mul_ps(fscal,dx10);
1077 ty = _mm_mul_ps(fscal,dy10);
1078 tz = _mm_mul_ps(fscal,dz10);
1080 /* Update vectorial force */
1081 fix1 = _mm_add_ps(fix1,tx);
1082 fiy1 = _mm_add_ps(fiy1,ty);
1083 fiz1 = _mm_add_ps(fiz1,tz);
1085 fjx0 = _mm_add_ps(fjx0,tx);
1086 fjy0 = _mm_add_ps(fjy0,ty);
1087 fjz0 = _mm_add_ps(fjz0,tz);
1091 /**************************
1092 * CALCULATE INTERACTIONS *
1093 **************************/
1095 if (gmx_mm_any_lt(rsq20,rcutoff2))
1098 r20 = _mm_mul_ps(rsq20,rinv20);
1100 /* Compute parameters for interactions between i and j atoms */
1101 qq20 = _mm_mul_ps(iq2,jq0);
1103 /* EWALD ELECTROSTATICS */
1105 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1106 ewrt = _mm_mul_ps(r20,ewtabscale);
1107 ewitab = _mm_cvttps_epi32(ewrt);
1108 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1109 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1110 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1112 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1113 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1115 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1119 fscal = _mm_and_ps(fscal,cutoff_mask);
1121 /* Calculate temporary vectorial force */
1122 tx = _mm_mul_ps(fscal,dx20);
1123 ty = _mm_mul_ps(fscal,dy20);
1124 tz = _mm_mul_ps(fscal,dz20);
1126 /* Update vectorial force */
1127 fix2 = _mm_add_ps(fix2,tx);
1128 fiy2 = _mm_add_ps(fiy2,ty);
1129 fiz2 = _mm_add_ps(fiz2,tz);
1131 fjx0 = _mm_add_ps(fjx0,tx);
1132 fjy0 = _mm_add_ps(fjy0,ty);
1133 fjz0 = _mm_add_ps(fjz0,tz);
1137 /**************************
1138 * CALCULATE INTERACTIONS *
1139 **************************/
1141 if (gmx_mm_any_lt(rsq30,rcutoff2))
1144 r30 = _mm_mul_ps(rsq30,rinv30);
1146 /* Compute parameters for interactions between i and j atoms */
1147 qq30 = _mm_mul_ps(iq3,jq0);
1149 /* EWALD ELECTROSTATICS */
1151 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1152 ewrt = _mm_mul_ps(r30,ewtabscale);
1153 ewitab = _mm_cvttps_epi32(ewrt);
1154 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1155 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1156 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1158 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1159 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1161 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1165 fscal = _mm_and_ps(fscal,cutoff_mask);
1167 /* Calculate temporary vectorial force */
1168 tx = _mm_mul_ps(fscal,dx30);
1169 ty = _mm_mul_ps(fscal,dy30);
1170 tz = _mm_mul_ps(fscal,dz30);
1172 /* Update vectorial force */
1173 fix3 = _mm_add_ps(fix3,tx);
1174 fiy3 = _mm_add_ps(fiy3,ty);
1175 fiz3 = _mm_add_ps(fiz3,tz);
1177 fjx0 = _mm_add_ps(fjx0,tx);
1178 fjy0 = _mm_add_ps(fjy0,ty);
1179 fjz0 = _mm_add_ps(fjz0,tz);
1183 fjptrA = f+j_coord_offsetA;
1184 fjptrB = f+j_coord_offsetB;
1185 fjptrC = f+j_coord_offsetC;
1186 fjptrD = f+j_coord_offsetD;
1188 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1190 /* Inner loop uses 147 flops */
1193 if(jidx<j_index_end)
1196 /* Get j neighbor index, and coordinate index */
1197 jnrlistA = jjnr[jidx];
1198 jnrlistB = jjnr[jidx+1];
1199 jnrlistC = jjnr[jidx+2];
1200 jnrlistD = jjnr[jidx+3];
1201 /* Sign of each element will be negative for non-real atoms.
1202 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1203 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1205 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1206 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1207 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1208 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1209 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1210 j_coord_offsetA = DIM*jnrA;
1211 j_coord_offsetB = DIM*jnrB;
1212 j_coord_offsetC = DIM*jnrC;
1213 j_coord_offsetD = DIM*jnrD;
1215 /* load j atom coordinates */
1216 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1217 x+j_coord_offsetC,x+j_coord_offsetD,
1220 /* Calculate displacement vector */
1221 dx00 = _mm_sub_ps(ix0,jx0);
1222 dy00 = _mm_sub_ps(iy0,jy0);
1223 dz00 = _mm_sub_ps(iz0,jz0);
1224 dx10 = _mm_sub_ps(ix1,jx0);
1225 dy10 = _mm_sub_ps(iy1,jy0);
1226 dz10 = _mm_sub_ps(iz1,jz0);
1227 dx20 = _mm_sub_ps(ix2,jx0);
1228 dy20 = _mm_sub_ps(iy2,jy0);
1229 dz20 = _mm_sub_ps(iz2,jz0);
1230 dx30 = _mm_sub_ps(ix3,jx0);
1231 dy30 = _mm_sub_ps(iy3,jy0);
1232 dz30 = _mm_sub_ps(iz3,jz0);
1234 /* Calculate squared distance and things based on it */
1235 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1236 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1237 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1238 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1240 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1241 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1242 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1244 rinvsq00 = gmx_mm_inv_ps(rsq00);
1245 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1246 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1247 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1249 /* Load parameters for j particles */
1250 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1251 charge+jnrC+0,charge+jnrD+0);
1252 vdwjidx0A = 2*vdwtype[jnrA+0];
1253 vdwjidx0B = 2*vdwtype[jnrB+0];
1254 vdwjidx0C = 2*vdwtype[jnrC+0];
1255 vdwjidx0D = 2*vdwtype[jnrD+0];
1257 fjx0 = _mm_setzero_ps();
1258 fjy0 = _mm_setzero_ps();
1259 fjz0 = _mm_setzero_ps();
1261 /**************************
1262 * CALCULATE INTERACTIONS *
1263 **************************/
1265 if (gmx_mm_any_lt(rsq00,rcutoff2))
1268 /* Compute parameters for interactions between i and j atoms */
1269 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1270 vdwparam+vdwioffset0+vdwjidx0B,
1271 vdwparam+vdwioffset0+vdwjidx0C,
1272 vdwparam+vdwioffset0+vdwjidx0D,
1275 /* LENNARD-JONES DISPERSION/REPULSION */
1277 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1278 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1280 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1284 fscal = _mm_and_ps(fscal,cutoff_mask);
1286 fscal = _mm_andnot_ps(dummy_mask,fscal);
1288 /* Calculate temporary vectorial force */
1289 tx = _mm_mul_ps(fscal,dx00);
1290 ty = _mm_mul_ps(fscal,dy00);
1291 tz = _mm_mul_ps(fscal,dz00);
1293 /* Update vectorial force */
1294 fix0 = _mm_add_ps(fix0,tx);
1295 fiy0 = _mm_add_ps(fiy0,ty);
1296 fiz0 = _mm_add_ps(fiz0,tz);
1298 fjx0 = _mm_add_ps(fjx0,tx);
1299 fjy0 = _mm_add_ps(fjy0,ty);
1300 fjz0 = _mm_add_ps(fjz0,tz);
1304 /**************************
1305 * CALCULATE INTERACTIONS *
1306 **************************/
1308 if (gmx_mm_any_lt(rsq10,rcutoff2))
1311 r10 = _mm_mul_ps(rsq10,rinv10);
1312 r10 = _mm_andnot_ps(dummy_mask,r10);
1314 /* Compute parameters for interactions between i and j atoms */
1315 qq10 = _mm_mul_ps(iq1,jq0);
1317 /* EWALD ELECTROSTATICS */
1319 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1320 ewrt = _mm_mul_ps(r10,ewtabscale);
1321 ewitab = _mm_cvttps_epi32(ewrt);
1322 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1323 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1324 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1326 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1327 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1329 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1333 fscal = _mm_and_ps(fscal,cutoff_mask);
1335 fscal = _mm_andnot_ps(dummy_mask,fscal);
1337 /* Calculate temporary vectorial force */
1338 tx = _mm_mul_ps(fscal,dx10);
1339 ty = _mm_mul_ps(fscal,dy10);
1340 tz = _mm_mul_ps(fscal,dz10);
1342 /* Update vectorial force */
1343 fix1 = _mm_add_ps(fix1,tx);
1344 fiy1 = _mm_add_ps(fiy1,ty);
1345 fiz1 = _mm_add_ps(fiz1,tz);
1347 fjx0 = _mm_add_ps(fjx0,tx);
1348 fjy0 = _mm_add_ps(fjy0,ty);
1349 fjz0 = _mm_add_ps(fjz0,tz);
1353 /**************************
1354 * CALCULATE INTERACTIONS *
1355 **************************/
1357 if (gmx_mm_any_lt(rsq20,rcutoff2))
1360 r20 = _mm_mul_ps(rsq20,rinv20);
1361 r20 = _mm_andnot_ps(dummy_mask,r20);
1363 /* Compute parameters for interactions between i and j atoms */
1364 qq20 = _mm_mul_ps(iq2,jq0);
1366 /* EWALD ELECTROSTATICS */
1368 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1369 ewrt = _mm_mul_ps(r20,ewtabscale);
1370 ewitab = _mm_cvttps_epi32(ewrt);
1371 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1372 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1373 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1375 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1376 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1378 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1382 fscal = _mm_and_ps(fscal,cutoff_mask);
1384 fscal = _mm_andnot_ps(dummy_mask,fscal);
1386 /* Calculate temporary vectorial force */
1387 tx = _mm_mul_ps(fscal,dx20);
1388 ty = _mm_mul_ps(fscal,dy20);
1389 tz = _mm_mul_ps(fscal,dz20);
1391 /* Update vectorial force */
1392 fix2 = _mm_add_ps(fix2,tx);
1393 fiy2 = _mm_add_ps(fiy2,ty);
1394 fiz2 = _mm_add_ps(fiz2,tz);
1396 fjx0 = _mm_add_ps(fjx0,tx);
1397 fjy0 = _mm_add_ps(fjy0,ty);
1398 fjz0 = _mm_add_ps(fjz0,tz);
1402 /**************************
1403 * CALCULATE INTERACTIONS *
1404 **************************/
1406 if (gmx_mm_any_lt(rsq30,rcutoff2))
1409 r30 = _mm_mul_ps(rsq30,rinv30);
1410 r30 = _mm_andnot_ps(dummy_mask,r30);
1412 /* Compute parameters for interactions between i and j atoms */
1413 qq30 = _mm_mul_ps(iq3,jq0);
1415 /* EWALD ELECTROSTATICS */
1417 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1418 ewrt = _mm_mul_ps(r30,ewtabscale);
1419 ewitab = _mm_cvttps_epi32(ewrt);
1420 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1421 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1422 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1424 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1425 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1427 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1431 fscal = _mm_and_ps(fscal,cutoff_mask);
1433 fscal = _mm_andnot_ps(dummy_mask,fscal);
1435 /* Calculate temporary vectorial force */
1436 tx = _mm_mul_ps(fscal,dx30);
1437 ty = _mm_mul_ps(fscal,dy30);
1438 tz = _mm_mul_ps(fscal,dz30);
1440 /* Update vectorial force */
1441 fix3 = _mm_add_ps(fix3,tx);
1442 fiy3 = _mm_add_ps(fiy3,ty);
1443 fiz3 = _mm_add_ps(fiz3,tz);
1445 fjx0 = _mm_add_ps(fjx0,tx);
1446 fjy0 = _mm_add_ps(fjy0,ty);
1447 fjz0 = _mm_add_ps(fjz0,tz);
1451 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1452 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1453 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1454 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1456 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1458 /* Inner loop uses 150 flops */
1461 /* End of innermost loop */
1463 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1464 f+i_coord_offset,fshift+i_shift_offset);
1466 /* Increment number of inner iterations */
1467 inneriter += j_index_end - j_index_start;
1469 /* Outer loop uses 24 flops */
1472 /* Increment number of outer iterations */
1475 /* Update outer/inner flops */
1477 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*150);