2 * Note: this file was generated by the Gromacs sse2_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_sse2_single.h"
34 #include "kernelutil_x86_sse2_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_VF_sse2_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_VF_sse2_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
75 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
76 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
77 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
78 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
79 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
80 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
83 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
86 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
87 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
89 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
91 __m128 dummy_mask,cutoff_mask;
92 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
93 __m128 one = _mm_set1_ps(1.0);
94 __m128 two = _mm_set1_ps(2.0);
100 jindex = nlist->jindex;
102 shiftidx = nlist->shift;
104 shiftvec = fr->shift_vec[0];
105 fshift = fr->fshift[0];
106 facel = _mm_set1_ps(fr->epsfac);
107 charge = mdatoms->chargeA;
108 nvdwtype = fr->ntype;
110 vdwtype = mdatoms->typeA;
112 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
113 ewtab = fr->ic->tabq_coul_FDV0;
114 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
115 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
117 /* Setup water-specific parameters */
118 inr = nlist->iinr[0];
119 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
120 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
121 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
122 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
124 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
125 rcutoff_scalar = fr->rcoulomb;
126 rcutoff = _mm_set1_ps(rcutoff_scalar);
127 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
129 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
130 rvdw = _mm_set1_ps(fr->rvdw);
132 /* Avoid stupid compiler warnings */
133 jnrA = jnrB = jnrC = jnrD = 0;
142 for(iidx=0;iidx<4*DIM;iidx++)
147 /* Start outer loop over neighborlists */
148 for(iidx=0; iidx<nri; iidx++)
150 /* Load shift vector for this list */
151 i_shift_offset = DIM*shiftidx[iidx];
153 /* Load limits for loop over neighbors */
154 j_index_start = jindex[iidx];
155 j_index_end = jindex[iidx+1];
157 /* Get outer coordinate index */
159 i_coord_offset = DIM*inr;
161 /* Load i particle coords and add shift vector */
162 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
163 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
165 fix0 = _mm_setzero_ps();
166 fiy0 = _mm_setzero_ps();
167 fiz0 = _mm_setzero_ps();
168 fix1 = _mm_setzero_ps();
169 fiy1 = _mm_setzero_ps();
170 fiz1 = _mm_setzero_ps();
171 fix2 = _mm_setzero_ps();
172 fiy2 = _mm_setzero_ps();
173 fiz2 = _mm_setzero_ps();
175 /* Reset potential sums */
176 velecsum = _mm_setzero_ps();
177 vvdwsum = _mm_setzero_ps();
179 /* Start inner kernel loop */
180 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
183 /* Get j neighbor index, and coordinate index */
188 j_coord_offsetA = DIM*jnrA;
189 j_coord_offsetB = DIM*jnrB;
190 j_coord_offsetC = DIM*jnrC;
191 j_coord_offsetD = DIM*jnrD;
193 /* load j atom coordinates */
194 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
195 x+j_coord_offsetC,x+j_coord_offsetD,
198 /* Calculate displacement vector */
199 dx00 = _mm_sub_ps(ix0,jx0);
200 dy00 = _mm_sub_ps(iy0,jy0);
201 dz00 = _mm_sub_ps(iz0,jz0);
202 dx10 = _mm_sub_ps(ix1,jx0);
203 dy10 = _mm_sub_ps(iy1,jy0);
204 dz10 = _mm_sub_ps(iz1,jz0);
205 dx20 = _mm_sub_ps(ix2,jx0);
206 dy20 = _mm_sub_ps(iy2,jy0);
207 dz20 = _mm_sub_ps(iz2,jz0);
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);
214 rinv00 = gmx_mm_invsqrt_ps(rsq00);
215 rinv10 = gmx_mm_invsqrt_ps(rsq10);
216 rinv20 = gmx_mm_invsqrt_ps(rsq20);
218 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
219 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
220 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
222 /* Load parameters for j particles */
223 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
224 charge+jnrC+0,charge+jnrD+0);
225 vdwjidx0A = 2*vdwtype[jnrA+0];
226 vdwjidx0B = 2*vdwtype[jnrB+0];
227 vdwjidx0C = 2*vdwtype[jnrC+0];
228 vdwjidx0D = 2*vdwtype[jnrD+0];
230 fjx0 = _mm_setzero_ps();
231 fjy0 = _mm_setzero_ps();
232 fjz0 = _mm_setzero_ps();
234 /**************************
235 * CALCULATE INTERACTIONS *
236 **************************/
238 if (gmx_mm_any_lt(rsq00,rcutoff2))
241 r00 = _mm_mul_ps(rsq00,rinv00);
243 /* Compute parameters for interactions between i and j atoms */
244 qq00 = _mm_mul_ps(iq0,jq0);
245 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
246 vdwparam+vdwioffset0+vdwjidx0B,
247 vdwparam+vdwioffset0+vdwjidx0C,
248 vdwparam+vdwioffset0+vdwjidx0D,
251 /* EWALD ELECTROSTATICS */
253 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
254 ewrt = _mm_mul_ps(r00,ewtabscale);
255 ewitab = _mm_cvttps_epi32(ewrt);
256 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
257 ewitab = _mm_slli_epi32(ewitab,2);
258 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
259 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
260 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
261 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
262 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
263 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
264 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
265 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
266 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
268 /* LENNARD-JONES DISPERSION/REPULSION */
270 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
271 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
272 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
273 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) ,
274 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
275 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
277 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
279 /* Update potential sum for this i atom from the interaction with this j atom. */
280 velec = _mm_and_ps(velec,cutoff_mask);
281 velecsum = _mm_add_ps(velecsum,velec);
282 vvdw = _mm_and_ps(vvdw,cutoff_mask);
283 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
285 fscal = _mm_add_ps(felec,fvdw);
287 fscal = _mm_and_ps(fscal,cutoff_mask);
289 /* Calculate temporary vectorial force */
290 tx = _mm_mul_ps(fscal,dx00);
291 ty = _mm_mul_ps(fscal,dy00);
292 tz = _mm_mul_ps(fscal,dz00);
294 /* Update vectorial force */
295 fix0 = _mm_add_ps(fix0,tx);
296 fiy0 = _mm_add_ps(fiy0,ty);
297 fiz0 = _mm_add_ps(fiz0,tz);
299 fjx0 = _mm_add_ps(fjx0,tx);
300 fjy0 = _mm_add_ps(fjy0,ty);
301 fjz0 = _mm_add_ps(fjz0,tz);
305 /**************************
306 * CALCULATE INTERACTIONS *
307 **************************/
309 if (gmx_mm_any_lt(rsq10,rcutoff2))
312 r10 = _mm_mul_ps(rsq10,rinv10);
314 /* Compute parameters for interactions between i and j atoms */
315 qq10 = _mm_mul_ps(iq1,jq0);
317 /* EWALD ELECTROSTATICS */
319 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
320 ewrt = _mm_mul_ps(r10,ewtabscale);
321 ewitab = _mm_cvttps_epi32(ewrt);
322 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
323 ewitab = _mm_slli_epi32(ewitab,2);
324 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
325 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
326 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
327 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
328 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
329 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
330 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
331 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
332 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
334 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
336 /* Update potential sum for this i atom from the interaction with this j atom. */
337 velec = _mm_and_ps(velec,cutoff_mask);
338 velecsum = _mm_add_ps(velecsum,velec);
342 fscal = _mm_and_ps(fscal,cutoff_mask);
344 /* Calculate temporary vectorial force */
345 tx = _mm_mul_ps(fscal,dx10);
346 ty = _mm_mul_ps(fscal,dy10);
347 tz = _mm_mul_ps(fscal,dz10);
349 /* Update vectorial force */
350 fix1 = _mm_add_ps(fix1,tx);
351 fiy1 = _mm_add_ps(fiy1,ty);
352 fiz1 = _mm_add_ps(fiz1,tz);
354 fjx0 = _mm_add_ps(fjx0,tx);
355 fjy0 = _mm_add_ps(fjy0,ty);
356 fjz0 = _mm_add_ps(fjz0,tz);
360 /**************************
361 * CALCULATE INTERACTIONS *
362 **************************/
364 if (gmx_mm_any_lt(rsq20,rcutoff2))
367 r20 = _mm_mul_ps(rsq20,rinv20);
369 /* Compute parameters for interactions between i and j atoms */
370 qq20 = _mm_mul_ps(iq2,jq0);
372 /* EWALD ELECTROSTATICS */
374 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
375 ewrt = _mm_mul_ps(r20,ewtabscale);
376 ewitab = _mm_cvttps_epi32(ewrt);
377 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
378 ewitab = _mm_slli_epi32(ewitab,2);
379 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
380 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
381 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
382 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
383 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
384 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
385 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
386 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
387 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
389 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
391 /* Update potential sum for this i atom from the interaction with this j atom. */
392 velec = _mm_and_ps(velec,cutoff_mask);
393 velecsum = _mm_add_ps(velecsum,velec);
397 fscal = _mm_and_ps(fscal,cutoff_mask);
399 /* Calculate temporary vectorial force */
400 tx = _mm_mul_ps(fscal,dx20);
401 ty = _mm_mul_ps(fscal,dy20);
402 tz = _mm_mul_ps(fscal,dz20);
404 /* Update vectorial force */
405 fix2 = _mm_add_ps(fix2,tx);
406 fiy2 = _mm_add_ps(fiy2,ty);
407 fiz2 = _mm_add_ps(fiz2,tz);
409 fjx0 = _mm_add_ps(fjx0,tx);
410 fjy0 = _mm_add_ps(fjy0,ty);
411 fjz0 = _mm_add_ps(fjz0,tz);
415 fjptrA = f+j_coord_offsetA;
416 fjptrB = f+j_coord_offsetB;
417 fjptrC = f+j_coord_offsetC;
418 fjptrD = f+j_coord_offsetD;
420 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
422 /* Inner loop uses 156 flops */
428 /* Get j neighbor index, and coordinate index */
429 jnrlistA = jjnr[jidx];
430 jnrlistB = jjnr[jidx+1];
431 jnrlistC = jjnr[jidx+2];
432 jnrlistD = jjnr[jidx+3];
433 /* Sign of each element will be negative for non-real atoms.
434 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
435 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
437 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
438 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
439 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
440 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
441 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
442 j_coord_offsetA = DIM*jnrA;
443 j_coord_offsetB = DIM*jnrB;
444 j_coord_offsetC = DIM*jnrC;
445 j_coord_offsetD = DIM*jnrD;
447 /* load j atom coordinates */
448 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
449 x+j_coord_offsetC,x+j_coord_offsetD,
452 /* Calculate displacement vector */
453 dx00 = _mm_sub_ps(ix0,jx0);
454 dy00 = _mm_sub_ps(iy0,jy0);
455 dz00 = _mm_sub_ps(iz0,jz0);
456 dx10 = _mm_sub_ps(ix1,jx0);
457 dy10 = _mm_sub_ps(iy1,jy0);
458 dz10 = _mm_sub_ps(iz1,jz0);
459 dx20 = _mm_sub_ps(ix2,jx0);
460 dy20 = _mm_sub_ps(iy2,jy0);
461 dz20 = _mm_sub_ps(iz2,jz0);
463 /* Calculate squared distance and things based on it */
464 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
465 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
466 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
468 rinv00 = gmx_mm_invsqrt_ps(rsq00);
469 rinv10 = gmx_mm_invsqrt_ps(rsq10);
470 rinv20 = gmx_mm_invsqrt_ps(rsq20);
472 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
473 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
474 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
476 /* Load parameters for j particles */
477 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
478 charge+jnrC+0,charge+jnrD+0);
479 vdwjidx0A = 2*vdwtype[jnrA+0];
480 vdwjidx0B = 2*vdwtype[jnrB+0];
481 vdwjidx0C = 2*vdwtype[jnrC+0];
482 vdwjidx0D = 2*vdwtype[jnrD+0];
484 fjx0 = _mm_setzero_ps();
485 fjy0 = _mm_setzero_ps();
486 fjz0 = _mm_setzero_ps();
488 /**************************
489 * CALCULATE INTERACTIONS *
490 **************************/
492 if (gmx_mm_any_lt(rsq00,rcutoff2))
495 r00 = _mm_mul_ps(rsq00,rinv00);
496 r00 = _mm_andnot_ps(dummy_mask,r00);
498 /* Compute parameters for interactions between i and j atoms */
499 qq00 = _mm_mul_ps(iq0,jq0);
500 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
501 vdwparam+vdwioffset0+vdwjidx0B,
502 vdwparam+vdwioffset0+vdwjidx0C,
503 vdwparam+vdwioffset0+vdwjidx0D,
506 /* EWALD ELECTROSTATICS */
508 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
509 ewrt = _mm_mul_ps(r00,ewtabscale);
510 ewitab = _mm_cvttps_epi32(ewrt);
511 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
512 ewitab = _mm_slli_epi32(ewitab,2);
513 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
514 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
515 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
516 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
517 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
518 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
519 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
520 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
521 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
523 /* LENNARD-JONES DISPERSION/REPULSION */
525 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
526 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
527 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
528 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) ,
529 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
530 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
532 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
534 /* Update potential sum for this i atom from the interaction with this j atom. */
535 velec = _mm_and_ps(velec,cutoff_mask);
536 velec = _mm_andnot_ps(dummy_mask,velec);
537 velecsum = _mm_add_ps(velecsum,velec);
538 vvdw = _mm_and_ps(vvdw,cutoff_mask);
539 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
540 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
542 fscal = _mm_add_ps(felec,fvdw);
544 fscal = _mm_and_ps(fscal,cutoff_mask);
546 fscal = _mm_andnot_ps(dummy_mask,fscal);
548 /* Calculate temporary vectorial force */
549 tx = _mm_mul_ps(fscal,dx00);
550 ty = _mm_mul_ps(fscal,dy00);
551 tz = _mm_mul_ps(fscal,dz00);
553 /* Update vectorial force */
554 fix0 = _mm_add_ps(fix0,tx);
555 fiy0 = _mm_add_ps(fiy0,ty);
556 fiz0 = _mm_add_ps(fiz0,tz);
558 fjx0 = _mm_add_ps(fjx0,tx);
559 fjy0 = _mm_add_ps(fjy0,ty);
560 fjz0 = _mm_add_ps(fjz0,tz);
564 /**************************
565 * CALCULATE INTERACTIONS *
566 **************************/
568 if (gmx_mm_any_lt(rsq10,rcutoff2))
571 r10 = _mm_mul_ps(rsq10,rinv10);
572 r10 = _mm_andnot_ps(dummy_mask,r10);
574 /* Compute parameters for interactions between i and j atoms */
575 qq10 = _mm_mul_ps(iq1,jq0);
577 /* EWALD ELECTROSTATICS */
579 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
580 ewrt = _mm_mul_ps(r10,ewtabscale);
581 ewitab = _mm_cvttps_epi32(ewrt);
582 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
583 ewitab = _mm_slli_epi32(ewitab,2);
584 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
585 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
586 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
587 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
588 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
589 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
590 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
591 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
592 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
594 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
596 /* Update potential sum for this i atom from the interaction with this j atom. */
597 velec = _mm_and_ps(velec,cutoff_mask);
598 velec = _mm_andnot_ps(dummy_mask,velec);
599 velecsum = _mm_add_ps(velecsum,velec);
603 fscal = _mm_and_ps(fscal,cutoff_mask);
605 fscal = _mm_andnot_ps(dummy_mask,fscal);
607 /* Calculate temporary vectorial force */
608 tx = _mm_mul_ps(fscal,dx10);
609 ty = _mm_mul_ps(fscal,dy10);
610 tz = _mm_mul_ps(fscal,dz10);
612 /* Update vectorial force */
613 fix1 = _mm_add_ps(fix1,tx);
614 fiy1 = _mm_add_ps(fiy1,ty);
615 fiz1 = _mm_add_ps(fiz1,tz);
617 fjx0 = _mm_add_ps(fjx0,tx);
618 fjy0 = _mm_add_ps(fjy0,ty);
619 fjz0 = _mm_add_ps(fjz0,tz);
623 /**************************
624 * CALCULATE INTERACTIONS *
625 **************************/
627 if (gmx_mm_any_lt(rsq20,rcutoff2))
630 r20 = _mm_mul_ps(rsq20,rinv20);
631 r20 = _mm_andnot_ps(dummy_mask,r20);
633 /* Compute parameters for interactions between i and j atoms */
634 qq20 = _mm_mul_ps(iq2,jq0);
636 /* EWALD ELECTROSTATICS */
638 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
639 ewrt = _mm_mul_ps(r20,ewtabscale);
640 ewitab = _mm_cvttps_epi32(ewrt);
641 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
642 ewitab = _mm_slli_epi32(ewitab,2);
643 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
644 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
645 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
646 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
647 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
648 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
649 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
650 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
651 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
653 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
655 /* Update potential sum for this i atom from the interaction with this j atom. */
656 velec = _mm_and_ps(velec,cutoff_mask);
657 velec = _mm_andnot_ps(dummy_mask,velec);
658 velecsum = _mm_add_ps(velecsum,velec);
662 fscal = _mm_and_ps(fscal,cutoff_mask);
664 fscal = _mm_andnot_ps(dummy_mask,fscal);
666 /* Calculate temporary vectorial force */
667 tx = _mm_mul_ps(fscal,dx20);
668 ty = _mm_mul_ps(fscal,dy20);
669 tz = _mm_mul_ps(fscal,dz20);
671 /* Update vectorial force */
672 fix2 = _mm_add_ps(fix2,tx);
673 fiy2 = _mm_add_ps(fiy2,ty);
674 fiz2 = _mm_add_ps(fiz2,tz);
676 fjx0 = _mm_add_ps(fjx0,tx);
677 fjy0 = _mm_add_ps(fjy0,ty);
678 fjz0 = _mm_add_ps(fjz0,tz);
682 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
683 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
684 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
685 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
687 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
689 /* Inner loop uses 159 flops */
692 /* End of innermost loop */
694 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
695 f+i_coord_offset,fshift+i_shift_offset);
698 /* Update potential energies */
699 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
700 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
702 /* Increment number of inner iterations */
703 inneriter += j_index_end - j_index_start;
705 /* Outer loop uses 20 flops */
708 /* Increment number of outer iterations */
711 /* Update outer/inner flops */
713 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*159);
716 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_sse2_single
717 * Electrostatics interaction: Ewald
718 * VdW interaction: LennardJones
719 * Geometry: Water3-Particle
720 * Calculate force/pot: Force
723 nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_sse2_single
724 (t_nblist * gmx_restrict nlist,
725 rvec * gmx_restrict xx,
726 rvec * gmx_restrict ff,
727 t_forcerec * gmx_restrict fr,
728 t_mdatoms * gmx_restrict mdatoms,
729 nb_kernel_data_t * gmx_restrict kernel_data,
730 t_nrnb * gmx_restrict nrnb)
732 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
733 * just 0 for non-waters.
734 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
735 * jnr indices corresponding to data put in the four positions in the SIMD register.
737 int i_shift_offset,i_coord_offset,outeriter,inneriter;
738 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
739 int jnrA,jnrB,jnrC,jnrD;
740 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
741 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
742 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
744 real *shiftvec,*fshift,*x,*f;
745 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
747 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
749 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
751 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
753 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
754 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
755 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
756 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
757 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
758 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
759 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
762 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
765 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
766 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
768 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
770 __m128 dummy_mask,cutoff_mask;
771 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
772 __m128 one = _mm_set1_ps(1.0);
773 __m128 two = _mm_set1_ps(2.0);
779 jindex = nlist->jindex;
781 shiftidx = nlist->shift;
783 shiftvec = fr->shift_vec[0];
784 fshift = fr->fshift[0];
785 facel = _mm_set1_ps(fr->epsfac);
786 charge = mdatoms->chargeA;
787 nvdwtype = fr->ntype;
789 vdwtype = mdatoms->typeA;
791 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
792 ewtab = fr->ic->tabq_coul_F;
793 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
794 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
796 /* Setup water-specific parameters */
797 inr = nlist->iinr[0];
798 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
799 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
800 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
801 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
803 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
804 rcutoff_scalar = fr->rcoulomb;
805 rcutoff = _mm_set1_ps(rcutoff_scalar);
806 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
808 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
809 rvdw = _mm_set1_ps(fr->rvdw);
811 /* Avoid stupid compiler warnings */
812 jnrA = jnrB = jnrC = jnrD = 0;
821 for(iidx=0;iidx<4*DIM;iidx++)
826 /* Start outer loop over neighborlists */
827 for(iidx=0; iidx<nri; iidx++)
829 /* Load shift vector for this list */
830 i_shift_offset = DIM*shiftidx[iidx];
832 /* Load limits for loop over neighbors */
833 j_index_start = jindex[iidx];
834 j_index_end = jindex[iidx+1];
836 /* Get outer coordinate index */
838 i_coord_offset = DIM*inr;
840 /* Load i particle coords and add shift vector */
841 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
842 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
844 fix0 = _mm_setzero_ps();
845 fiy0 = _mm_setzero_ps();
846 fiz0 = _mm_setzero_ps();
847 fix1 = _mm_setzero_ps();
848 fiy1 = _mm_setzero_ps();
849 fiz1 = _mm_setzero_ps();
850 fix2 = _mm_setzero_ps();
851 fiy2 = _mm_setzero_ps();
852 fiz2 = _mm_setzero_ps();
854 /* Start inner kernel loop */
855 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
858 /* Get j neighbor index, and coordinate index */
863 j_coord_offsetA = DIM*jnrA;
864 j_coord_offsetB = DIM*jnrB;
865 j_coord_offsetC = DIM*jnrC;
866 j_coord_offsetD = DIM*jnrD;
868 /* load j atom coordinates */
869 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
870 x+j_coord_offsetC,x+j_coord_offsetD,
873 /* Calculate displacement vector */
874 dx00 = _mm_sub_ps(ix0,jx0);
875 dy00 = _mm_sub_ps(iy0,jy0);
876 dz00 = _mm_sub_ps(iz0,jz0);
877 dx10 = _mm_sub_ps(ix1,jx0);
878 dy10 = _mm_sub_ps(iy1,jy0);
879 dz10 = _mm_sub_ps(iz1,jz0);
880 dx20 = _mm_sub_ps(ix2,jx0);
881 dy20 = _mm_sub_ps(iy2,jy0);
882 dz20 = _mm_sub_ps(iz2,jz0);
884 /* Calculate squared distance and things based on it */
885 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
886 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
887 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
889 rinv00 = gmx_mm_invsqrt_ps(rsq00);
890 rinv10 = gmx_mm_invsqrt_ps(rsq10);
891 rinv20 = gmx_mm_invsqrt_ps(rsq20);
893 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
894 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
895 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
897 /* Load parameters for j particles */
898 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
899 charge+jnrC+0,charge+jnrD+0);
900 vdwjidx0A = 2*vdwtype[jnrA+0];
901 vdwjidx0B = 2*vdwtype[jnrB+0];
902 vdwjidx0C = 2*vdwtype[jnrC+0];
903 vdwjidx0D = 2*vdwtype[jnrD+0];
905 fjx0 = _mm_setzero_ps();
906 fjy0 = _mm_setzero_ps();
907 fjz0 = _mm_setzero_ps();
909 /**************************
910 * CALCULATE INTERACTIONS *
911 **************************/
913 if (gmx_mm_any_lt(rsq00,rcutoff2))
916 r00 = _mm_mul_ps(rsq00,rinv00);
918 /* Compute parameters for interactions between i and j atoms */
919 qq00 = _mm_mul_ps(iq0,jq0);
920 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
921 vdwparam+vdwioffset0+vdwjidx0B,
922 vdwparam+vdwioffset0+vdwjidx0C,
923 vdwparam+vdwioffset0+vdwjidx0D,
926 /* EWALD ELECTROSTATICS */
928 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
929 ewrt = _mm_mul_ps(r00,ewtabscale);
930 ewitab = _mm_cvttps_epi32(ewrt);
931 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
932 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
933 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
935 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
936 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
938 /* LENNARD-JONES DISPERSION/REPULSION */
940 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
941 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
943 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
945 fscal = _mm_add_ps(felec,fvdw);
947 fscal = _mm_and_ps(fscal,cutoff_mask);
949 /* Calculate temporary vectorial force */
950 tx = _mm_mul_ps(fscal,dx00);
951 ty = _mm_mul_ps(fscal,dy00);
952 tz = _mm_mul_ps(fscal,dz00);
954 /* Update vectorial force */
955 fix0 = _mm_add_ps(fix0,tx);
956 fiy0 = _mm_add_ps(fiy0,ty);
957 fiz0 = _mm_add_ps(fiz0,tz);
959 fjx0 = _mm_add_ps(fjx0,tx);
960 fjy0 = _mm_add_ps(fjy0,ty);
961 fjz0 = _mm_add_ps(fjz0,tz);
965 /**************************
966 * CALCULATE INTERACTIONS *
967 **************************/
969 if (gmx_mm_any_lt(rsq10,rcutoff2))
972 r10 = _mm_mul_ps(rsq10,rinv10);
974 /* Compute parameters for interactions between i and j atoms */
975 qq10 = _mm_mul_ps(iq1,jq0);
977 /* EWALD ELECTROSTATICS */
979 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
980 ewrt = _mm_mul_ps(r10,ewtabscale);
981 ewitab = _mm_cvttps_epi32(ewrt);
982 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
983 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
984 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
986 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
987 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
989 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
993 fscal = _mm_and_ps(fscal,cutoff_mask);
995 /* Calculate temporary vectorial force */
996 tx = _mm_mul_ps(fscal,dx10);
997 ty = _mm_mul_ps(fscal,dy10);
998 tz = _mm_mul_ps(fscal,dz10);
1000 /* Update vectorial force */
1001 fix1 = _mm_add_ps(fix1,tx);
1002 fiy1 = _mm_add_ps(fiy1,ty);
1003 fiz1 = _mm_add_ps(fiz1,tz);
1005 fjx0 = _mm_add_ps(fjx0,tx);
1006 fjy0 = _mm_add_ps(fjy0,ty);
1007 fjz0 = _mm_add_ps(fjz0,tz);
1011 /**************************
1012 * CALCULATE INTERACTIONS *
1013 **************************/
1015 if (gmx_mm_any_lt(rsq20,rcutoff2))
1018 r20 = _mm_mul_ps(rsq20,rinv20);
1020 /* Compute parameters for interactions between i and j atoms */
1021 qq20 = _mm_mul_ps(iq2,jq0);
1023 /* EWALD ELECTROSTATICS */
1025 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1026 ewrt = _mm_mul_ps(r20,ewtabscale);
1027 ewitab = _mm_cvttps_epi32(ewrt);
1028 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1029 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1030 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1032 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1033 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1035 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1039 fscal = _mm_and_ps(fscal,cutoff_mask);
1041 /* Calculate temporary vectorial force */
1042 tx = _mm_mul_ps(fscal,dx20);
1043 ty = _mm_mul_ps(fscal,dy20);
1044 tz = _mm_mul_ps(fscal,dz20);
1046 /* Update vectorial force */
1047 fix2 = _mm_add_ps(fix2,tx);
1048 fiy2 = _mm_add_ps(fiy2,ty);
1049 fiz2 = _mm_add_ps(fiz2,tz);
1051 fjx0 = _mm_add_ps(fjx0,tx);
1052 fjy0 = _mm_add_ps(fjy0,ty);
1053 fjz0 = _mm_add_ps(fjz0,tz);
1057 fjptrA = f+j_coord_offsetA;
1058 fjptrB = f+j_coord_offsetB;
1059 fjptrC = f+j_coord_offsetC;
1060 fjptrD = f+j_coord_offsetD;
1062 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1064 /* Inner loop uses 124 flops */
1067 if(jidx<j_index_end)
1070 /* Get j neighbor index, and coordinate index */
1071 jnrlistA = jjnr[jidx];
1072 jnrlistB = jjnr[jidx+1];
1073 jnrlistC = jjnr[jidx+2];
1074 jnrlistD = jjnr[jidx+3];
1075 /* Sign of each element will be negative for non-real atoms.
1076 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1077 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1079 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1080 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1081 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1082 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1083 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1084 j_coord_offsetA = DIM*jnrA;
1085 j_coord_offsetB = DIM*jnrB;
1086 j_coord_offsetC = DIM*jnrC;
1087 j_coord_offsetD = DIM*jnrD;
1089 /* load j atom coordinates */
1090 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1091 x+j_coord_offsetC,x+j_coord_offsetD,
1094 /* Calculate displacement vector */
1095 dx00 = _mm_sub_ps(ix0,jx0);
1096 dy00 = _mm_sub_ps(iy0,jy0);
1097 dz00 = _mm_sub_ps(iz0,jz0);
1098 dx10 = _mm_sub_ps(ix1,jx0);
1099 dy10 = _mm_sub_ps(iy1,jy0);
1100 dz10 = _mm_sub_ps(iz1,jz0);
1101 dx20 = _mm_sub_ps(ix2,jx0);
1102 dy20 = _mm_sub_ps(iy2,jy0);
1103 dz20 = _mm_sub_ps(iz2,jz0);
1105 /* Calculate squared distance and things based on it */
1106 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1107 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1108 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1110 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1111 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1112 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1114 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1115 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1116 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1118 /* Load parameters for j particles */
1119 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1120 charge+jnrC+0,charge+jnrD+0);
1121 vdwjidx0A = 2*vdwtype[jnrA+0];
1122 vdwjidx0B = 2*vdwtype[jnrB+0];
1123 vdwjidx0C = 2*vdwtype[jnrC+0];
1124 vdwjidx0D = 2*vdwtype[jnrD+0];
1126 fjx0 = _mm_setzero_ps();
1127 fjy0 = _mm_setzero_ps();
1128 fjz0 = _mm_setzero_ps();
1130 /**************************
1131 * CALCULATE INTERACTIONS *
1132 **************************/
1134 if (gmx_mm_any_lt(rsq00,rcutoff2))
1137 r00 = _mm_mul_ps(rsq00,rinv00);
1138 r00 = _mm_andnot_ps(dummy_mask,r00);
1140 /* Compute parameters for interactions between i and j atoms */
1141 qq00 = _mm_mul_ps(iq0,jq0);
1142 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1143 vdwparam+vdwioffset0+vdwjidx0B,
1144 vdwparam+vdwioffset0+vdwjidx0C,
1145 vdwparam+vdwioffset0+vdwjidx0D,
1148 /* EWALD ELECTROSTATICS */
1150 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1151 ewrt = _mm_mul_ps(r00,ewtabscale);
1152 ewitab = _mm_cvttps_epi32(ewrt);
1153 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1154 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1155 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1157 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1158 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1160 /* LENNARD-JONES DISPERSION/REPULSION */
1162 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1163 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1165 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1167 fscal = _mm_add_ps(felec,fvdw);
1169 fscal = _mm_and_ps(fscal,cutoff_mask);
1171 fscal = _mm_andnot_ps(dummy_mask,fscal);
1173 /* Calculate temporary vectorial force */
1174 tx = _mm_mul_ps(fscal,dx00);
1175 ty = _mm_mul_ps(fscal,dy00);
1176 tz = _mm_mul_ps(fscal,dz00);
1178 /* Update vectorial force */
1179 fix0 = _mm_add_ps(fix0,tx);
1180 fiy0 = _mm_add_ps(fiy0,ty);
1181 fiz0 = _mm_add_ps(fiz0,tz);
1183 fjx0 = _mm_add_ps(fjx0,tx);
1184 fjy0 = _mm_add_ps(fjy0,ty);
1185 fjz0 = _mm_add_ps(fjz0,tz);
1189 /**************************
1190 * CALCULATE INTERACTIONS *
1191 **************************/
1193 if (gmx_mm_any_lt(rsq10,rcutoff2))
1196 r10 = _mm_mul_ps(rsq10,rinv10);
1197 r10 = _mm_andnot_ps(dummy_mask,r10);
1199 /* Compute parameters for interactions between i and j atoms */
1200 qq10 = _mm_mul_ps(iq1,jq0);
1202 /* EWALD ELECTROSTATICS */
1204 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1205 ewrt = _mm_mul_ps(r10,ewtabscale);
1206 ewitab = _mm_cvttps_epi32(ewrt);
1207 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1208 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1209 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1211 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1212 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1214 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1218 fscal = _mm_and_ps(fscal,cutoff_mask);
1220 fscal = _mm_andnot_ps(dummy_mask,fscal);
1222 /* Calculate temporary vectorial force */
1223 tx = _mm_mul_ps(fscal,dx10);
1224 ty = _mm_mul_ps(fscal,dy10);
1225 tz = _mm_mul_ps(fscal,dz10);
1227 /* Update vectorial force */
1228 fix1 = _mm_add_ps(fix1,tx);
1229 fiy1 = _mm_add_ps(fiy1,ty);
1230 fiz1 = _mm_add_ps(fiz1,tz);
1232 fjx0 = _mm_add_ps(fjx0,tx);
1233 fjy0 = _mm_add_ps(fjy0,ty);
1234 fjz0 = _mm_add_ps(fjz0,tz);
1238 /**************************
1239 * CALCULATE INTERACTIONS *
1240 **************************/
1242 if (gmx_mm_any_lt(rsq20,rcutoff2))
1245 r20 = _mm_mul_ps(rsq20,rinv20);
1246 r20 = _mm_andnot_ps(dummy_mask,r20);
1248 /* Compute parameters for interactions between i and j atoms */
1249 qq20 = _mm_mul_ps(iq2,jq0);
1251 /* EWALD ELECTROSTATICS */
1253 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1254 ewrt = _mm_mul_ps(r20,ewtabscale);
1255 ewitab = _mm_cvttps_epi32(ewrt);
1256 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1257 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1258 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1260 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1261 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1263 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1267 fscal = _mm_and_ps(fscal,cutoff_mask);
1269 fscal = _mm_andnot_ps(dummy_mask,fscal);
1271 /* Calculate temporary vectorial force */
1272 tx = _mm_mul_ps(fscal,dx20);
1273 ty = _mm_mul_ps(fscal,dy20);
1274 tz = _mm_mul_ps(fscal,dz20);
1276 /* Update vectorial force */
1277 fix2 = _mm_add_ps(fix2,tx);
1278 fiy2 = _mm_add_ps(fiy2,ty);
1279 fiz2 = _mm_add_ps(fiz2,tz);
1281 fjx0 = _mm_add_ps(fjx0,tx);
1282 fjy0 = _mm_add_ps(fjy0,ty);
1283 fjz0 = _mm_add_ps(fjz0,tz);
1287 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1288 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1289 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1290 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1292 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1294 /* Inner loop uses 127 flops */
1297 /* End of innermost loop */
1299 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1300 f+i_coord_offset,fshift+i_shift_offset);
1302 /* Increment number of inner iterations */
1303 inneriter += j_index_end - j_index_start;
1305 /* Outer loop uses 18 flops */
1308 /* Increment number of outer iterations */
1311 /* Update outer/inner flops */
1313 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*127);