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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_single.h"
48 #include "kernelutil_x86_sse2_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_sse2_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_sse2_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
93 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
94 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
97 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
100 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
101 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
102 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
103 real rswitch_scalar,d_scalar;
104 __m128 dummy_mask,cutoff_mask;
105 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
106 __m128 one = _mm_set1_ps(1.0);
107 __m128 two = _mm_set1_ps(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm_set1_ps(fr->epsfac);
120 charge = mdatoms->chargeA;
121 krf = _mm_set1_ps(fr->ic->k_rf);
122 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
123 crf = _mm_set1_ps(fr->ic->c_rf);
124 nvdwtype = fr->ntype;
126 vdwtype = mdatoms->typeA;
128 /* Setup water-specific parameters */
129 inr = nlist->iinr[0];
130 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
131 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
132 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
133 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
135 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
136 rcutoff_scalar = fr->rcoulomb;
137 rcutoff = _mm_set1_ps(rcutoff_scalar);
138 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
140 rswitch_scalar = fr->rvdw_switch;
141 rswitch = _mm_set1_ps(rswitch_scalar);
142 /* Setup switch parameters */
143 d_scalar = rcutoff_scalar-rswitch_scalar;
144 d = _mm_set1_ps(d_scalar);
145 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
146 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
147 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
148 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
149 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
150 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
152 /* Avoid stupid compiler warnings */
153 jnrA = jnrB = jnrC = jnrD = 0;
162 for(iidx=0;iidx<4*DIM;iidx++)
167 /* Start outer loop over neighborlists */
168 for(iidx=0; iidx<nri; iidx++)
170 /* Load shift vector for this list */
171 i_shift_offset = DIM*shiftidx[iidx];
173 /* Load limits for loop over neighbors */
174 j_index_start = jindex[iidx];
175 j_index_end = jindex[iidx+1];
177 /* Get outer coordinate index */
179 i_coord_offset = DIM*inr;
181 /* Load i particle coords and add shift vector */
182 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
183 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
185 fix0 = _mm_setzero_ps();
186 fiy0 = _mm_setzero_ps();
187 fiz0 = _mm_setzero_ps();
188 fix1 = _mm_setzero_ps();
189 fiy1 = _mm_setzero_ps();
190 fiz1 = _mm_setzero_ps();
191 fix2 = _mm_setzero_ps();
192 fiy2 = _mm_setzero_ps();
193 fiz2 = _mm_setzero_ps();
195 /* Reset potential sums */
196 velecsum = _mm_setzero_ps();
197 vvdwsum = _mm_setzero_ps();
199 /* Start inner kernel loop */
200 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
203 /* Get j neighbor index, and coordinate index */
208 j_coord_offsetA = DIM*jnrA;
209 j_coord_offsetB = DIM*jnrB;
210 j_coord_offsetC = DIM*jnrC;
211 j_coord_offsetD = DIM*jnrD;
213 /* load j atom coordinates */
214 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
215 x+j_coord_offsetC,x+j_coord_offsetD,
218 /* Calculate displacement vector */
219 dx00 = _mm_sub_ps(ix0,jx0);
220 dy00 = _mm_sub_ps(iy0,jy0);
221 dz00 = _mm_sub_ps(iz0,jz0);
222 dx10 = _mm_sub_ps(ix1,jx0);
223 dy10 = _mm_sub_ps(iy1,jy0);
224 dz10 = _mm_sub_ps(iz1,jz0);
225 dx20 = _mm_sub_ps(ix2,jx0);
226 dy20 = _mm_sub_ps(iy2,jy0);
227 dz20 = _mm_sub_ps(iz2,jz0);
229 /* Calculate squared distance and things based on it */
230 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
231 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
232 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
234 rinv00 = gmx_mm_invsqrt_ps(rsq00);
235 rinv10 = gmx_mm_invsqrt_ps(rsq10);
236 rinv20 = gmx_mm_invsqrt_ps(rsq20);
238 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
239 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
240 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
242 /* Load parameters for j particles */
243 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
244 charge+jnrC+0,charge+jnrD+0);
245 vdwjidx0A = 2*vdwtype[jnrA+0];
246 vdwjidx0B = 2*vdwtype[jnrB+0];
247 vdwjidx0C = 2*vdwtype[jnrC+0];
248 vdwjidx0D = 2*vdwtype[jnrD+0];
250 fjx0 = _mm_setzero_ps();
251 fjy0 = _mm_setzero_ps();
252 fjz0 = _mm_setzero_ps();
254 /**************************
255 * CALCULATE INTERACTIONS *
256 **************************/
258 if (gmx_mm_any_lt(rsq00,rcutoff2))
261 r00 = _mm_mul_ps(rsq00,rinv00);
263 /* Compute parameters for interactions between i and j atoms */
264 qq00 = _mm_mul_ps(iq0,jq0);
265 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
266 vdwparam+vdwioffset0+vdwjidx0B,
267 vdwparam+vdwioffset0+vdwjidx0C,
268 vdwparam+vdwioffset0+vdwjidx0D,
271 /* REACTION-FIELD ELECTROSTATICS */
272 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
273 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
275 /* LENNARD-JONES DISPERSION/REPULSION */
277 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
278 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
279 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
280 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
281 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
283 d = _mm_sub_ps(r00,rswitch);
284 d = _mm_max_ps(d,_mm_setzero_ps());
285 d2 = _mm_mul_ps(d,d);
286 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
288 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
290 /* Evaluate switch function */
291 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
292 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
293 vvdw = _mm_mul_ps(vvdw,sw);
294 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
296 /* Update potential sum for this i atom from the interaction with this j atom. */
297 velec = _mm_and_ps(velec,cutoff_mask);
298 velecsum = _mm_add_ps(velecsum,velec);
299 vvdw = _mm_and_ps(vvdw,cutoff_mask);
300 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
302 fscal = _mm_add_ps(felec,fvdw);
304 fscal = _mm_and_ps(fscal,cutoff_mask);
306 /* Calculate temporary vectorial force */
307 tx = _mm_mul_ps(fscal,dx00);
308 ty = _mm_mul_ps(fscal,dy00);
309 tz = _mm_mul_ps(fscal,dz00);
311 /* Update vectorial force */
312 fix0 = _mm_add_ps(fix0,tx);
313 fiy0 = _mm_add_ps(fiy0,ty);
314 fiz0 = _mm_add_ps(fiz0,tz);
316 fjx0 = _mm_add_ps(fjx0,tx);
317 fjy0 = _mm_add_ps(fjy0,ty);
318 fjz0 = _mm_add_ps(fjz0,tz);
322 /**************************
323 * CALCULATE INTERACTIONS *
324 **************************/
326 if (gmx_mm_any_lt(rsq10,rcutoff2))
329 /* Compute parameters for interactions between i and j atoms */
330 qq10 = _mm_mul_ps(iq1,jq0);
332 /* REACTION-FIELD ELECTROSTATICS */
333 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
334 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
336 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
338 /* Update potential sum for this i atom from the interaction with this j atom. */
339 velec = _mm_and_ps(velec,cutoff_mask);
340 velecsum = _mm_add_ps(velecsum,velec);
344 fscal = _mm_and_ps(fscal,cutoff_mask);
346 /* Calculate temporary vectorial force */
347 tx = _mm_mul_ps(fscal,dx10);
348 ty = _mm_mul_ps(fscal,dy10);
349 tz = _mm_mul_ps(fscal,dz10);
351 /* Update vectorial force */
352 fix1 = _mm_add_ps(fix1,tx);
353 fiy1 = _mm_add_ps(fiy1,ty);
354 fiz1 = _mm_add_ps(fiz1,tz);
356 fjx0 = _mm_add_ps(fjx0,tx);
357 fjy0 = _mm_add_ps(fjy0,ty);
358 fjz0 = _mm_add_ps(fjz0,tz);
362 /**************************
363 * CALCULATE INTERACTIONS *
364 **************************/
366 if (gmx_mm_any_lt(rsq20,rcutoff2))
369 /* Compute parameters for interactions between i and j atoms */
370 qq20 = _mm_mul_ps(iq2,jq0);
372 /* REACTION-FIELD ELECTROSTATICS */
373 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
374 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
376 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
378 /* Update potential sum for this i atom from the interaction with this j atom. */
379 velec = _mm_and_ps(velec,cutoff_mask);
380 velecsum = _mm_add_ps(velecsum,velec);
384 fscal = _mm_and_ps(fscal,cutoff_mask);
386 /* Calculate temporary vectorial force */
387 tx = _mm_mul_ps(fscal,dx20);
388 ty = _mm_mul_ps(fscal,dy20);
389 tz = _mm_mul_ps(fscal,dz20);
391 /* Update vectorial force */
392 fix2 = _mm_add_ps(fix2,tx);
393 fiy2 = _mm_add_ps(fiy2,ty);
394 fiz2 = _mm_add_ps(fiz2,tz);
396 fjx0 = _mm_add_ps(fjx0,tx);
397 fjy0 = _mm_add_ps(fjy0,ty);
398 fjz0 = _mm_add_ps(fjz0,tz);
402 fjptrA = f+j_coord_offsetA;
403 fjptrB = f+j_coord_offsetB;
404 fjptrC = f+j_coord_offsetC;
405 fjptrD = f+j_coord_offsetD;
407 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
409 /* Inner loop uses 142 flops */
415 /* Get j neighbor index, and coordinate index */
416 jnrlistA = jjnr[jidx];
417 jnrlistB = jjnr[jidx+1];
418 jnrlistC = jjnr[jidx+2];
419 jnrlistD = jjnr[jidx+3];
420 /* Sign of each element will be negative for non-real atoms.
421 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
422 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
424 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
425 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
426 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
427 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
428 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
429 j_coord_offsetA = DIM*jnrA;
430 j_coord_offsetB = DIM*jnrB;
431 j_coord_offsetC = DIM*jnrC;
432 j_coord_offsetD = DIM*jnrD;
434 /* load j atom coordinates */
435 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
436 x+j_coord_offsetC,x+j_coord_offsetD,
439 /* Calculate displacement vector */
440 dx00 = _mm_sub_ps(ix0,jx0);
441 dy00 = _mm_sub_ps(iy0,jy0);
442 dz00 = _mm_sub_ps(iz0,jz0);
443 dx10 = _mm_sub_ps(ix1,jx0);
444 dy10 = _mm_sub_ps(iy1,jy0);
445 dz10 = _mm_sub_ps(iz1,jz0);
446 dx20 = _mm_sub_ps(ix2,jx0);
447 dy20 = _mm_sub_ps(iy2,jy0);
448 dz20 = _mm_sub_ps(iz2,jz0);
450 /* Calculate squared distance and things based on it */
451 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
452 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
453 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
455 rinv00 = gmx_mm_invsqrt_ps(rsq00);
456 rinv10 = gmx_mm_invsqrt_ps(rsq10);
457 rinv20 = gmx_mm_invsqrt_ps(rsq20);
459 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
460 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
461 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
463 /* Load parameters for j particles */
464 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
465 charge+jnrC+0,charge+jnrD+0);
466 vdwjidx0A = 2*vdwtype[jnrA+0];
467 vdwjidx0B = 2*vdwtype[jnrB+0];
468 vdwjidx0C = 2*vdwtype[jnrC+0];
469 vdwjidx0D = 2*vdwtype[jnrD+0];
471 fjx0 = _mm_setzero_ps();
472 fjy0 = _mm_setzero_ps();
473 fjz0 = _mm_setzero_ps();
475 /**************************
476 * CALCULATE INTERACTIONS *
477 **************************/
479 if (gmx_mm_any_lt(rsq00,rcutoff2))
482 r00 = _mm_mul_ps(rsq00,rinv00);
483 r00 = _mm_andnot_ps(dummy_mask,r00);
485 /* Compute parameters for interactions between i and j atoms */
486 qq00 = _mm_mul_ps(iq0,jq0);
487 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
488 vdwparam+vdwioffset0+vdwjidx0B,
489 vdwparam+vdwioffset0+vdwjidx0C,
490 vdwparam+vdwioffset0+vdwjidx0D,
493 /* REACTION-FIELD ELECTROSTATICS */
494 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
495 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
497 /* LENNARD-JONES DISPERSION/REPULSION */
499 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
500 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
501 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
502 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
503 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
505 d = _mm_sub_ps(r00,rswitch);
506 d = _mm_max_ps(d,_mm_setzero_ps());
507 d2 = _mm_mul_ps(d,d);
508 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
510 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
512 /* Evaluate switch function */
513 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
514 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
515 vvdw = _mm_mul_ps(vvdw,sw);
516 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
518 /* Update potential sum for this i atom from the interaction with this j atom. */
519 velec = _mm_and_ps(velec,cutoff_mask);
520 velec = _mm_andnot_ps(dummy_mask,velec);
521 velecsum = _mm_add_ps(velecsum,velec);
522 vvdw = _mm_and_ps(vvdw,cutoff_mask);
523 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
524 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
526 fscal = _mm_add_ps(felec,fvdw);
528 fscal = _mm_and_ps(fscal,cutoff_mask);
530 fscal = _mm_andnot_ps(dummy_mask,fscal);
532 /* Calculate temporary vectorial force */
533 tx = _mm_mul_ps(fscal,dx00);
534 ty = _mm_mul_ps(fscal,dy00);
535 tz = _mm_mul_ps(fscal,dz00);
537 /* Update vectorial force */
538 fix0 = _mm_add_ps(fix0,tx);
539 fiy0 = _mm_add_ps(fiy0,ty);
540 fiz0 = _mm_add_ps(fiz0,tz);
542 fjx0 = _mm_add_ps(fjx0,tx);
543 fjy0 = _mm_add_ps(fjy0,ty);
544 fjz0 = _mm_add_ps(fjz0,tz);
548 /**************************
549 * CALCULATE INTERACTIONS *
550 **************************/
552 if (gmx_mm_any_lt(rsq10,rcutoff2))
555 /* Compute parameters for interactions between i and j atoms */
556 qq10 = _mm_mul_ps(iq1,jq0);
558 /* REACTION-FIELD ELECTROSTATICS */
559 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
560 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
562 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
564 /* Update potential sum for this i atom from the interaction with this j atom. */
565 velec = _mm_and_ps(velec,cutoff_mask);
566 velec = _mm_andnot_ps(dummy_mask,velec);
567 velecsum = _mm_add_ps(velecsum,velec);
571 fscal = _mm_and_ps(fscal,cutoff_mask);
573 fscal = _mm_andnot_ps(dummy_mask,fscal);
575 /* Calculate temporary vectorial force */
576 tx = _mm_mul_ps(fscal,dx10);
577 ty = _mm_mul_ps(fscal,dy10);
578 tz = _mm_mul_ps(fscal,dz10);
580 /* Update vectorial force */
581 fix1 = _mm_add_ps(fix1,tx);
582 fiy1 = _mm_add_ps(fiy1,ty);
583 fiz1 = _mm_add_ps(fiz1,tz);
585 fjx0 = _mm_add_ps(fjx0,tx);
586 fjy0 = _mm_add_ps(fjy0,ty);
587 fjz0 = _mm_add_ps(fjz0,tz);
591 /**************************
592 * CALCULATE INTERACTIONS *
593 **************************/
595 if (gmx_mm_any_lt(rsq20,rcutoff2))
598 /* Compute parameters for interactions between i and j atoms */
599 qq20 = _mm_mul_ps(iq2,jq0);
601 /* REACTION-FIELD ELECTROSTATICS */
602 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
603 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
605 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
607 /* Update potential sum for this i atom from the interaction with this j atom. */
608 velec = _mm_and_ps(velec,cutoff_mask);
609 velec = _mm_andnot_ps(dummy_mask,velec);
610 velecsum = _mm_add_ps(velecsum,velec);
614 fscal = _mm_and_ps(fscal,cutoff_mask);
616 fscal = _mm_andnot_ps(dummy_mask,fscal);
618 /* Calculate temporary vectorial force */
619 tx = _mm_mul_ps(fscal,dx20);
620 ty = _mm_mul_ps(fscal,dy20);
621 tz = _mm_mul_ps(fscal,dz20);
623 /* Update vectorial force */
624 fix2 = _mm_add_ps(fix2,tx);
625 fiy2 = _mm_add_ps(fiy2,ty);
626 fiz2 = _mm_add_ps(fiz2,tz);
628 fjx0 = _mm_add_ps(fjx0,tx);
629 fjy0 = _mm_add_ps(fjy0,ty);
630 fjz0 = _mm_add_ps(fjz0,tz);
634 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
635 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
636 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
637 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
639 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
641 /* Inner loop uses 143 flops */
644 /* End of innermost loop */
646 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
647 f+i_coord_offset,fshift+i_shift_offset);
650 /* Update potential energies */
651 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
652 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
654 /* Increment number of inner iterations */
655 inneriter += j_index_end - j_index_start;
657 /* Outer loop uses 20 flops */
660 /* Increment number of outer iterations */
663 /* Update outer/inner flops */
665 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*143);
668 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_sse2_single
669 * Electrostatics interaction: ReactionField
670 * VdW interaction: LennardJones
671 * Geometry: Water3-Particle
672 * Calculate force/pot: Force
675 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_sse2_single
676 (t_nblist * gmx_restrict nlist,
677 rvec * gmx_restrict xx,
678 rvec * gmx_restrict ff,
679 t_forcerec * gmx_restrict fr,
680 t_mdatoms * gmx_restrict mdatoms,
681 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
682 t_nrnb * gmx_restrict nrnb)
684 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
685 * just 0 for non-waters.
686 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
687 * jnr indices corresponding to data put in the four positions in the SIMD register.
689 int i_shift_offset,i_coord_offset,outeriter,inneriter;
690 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
691 int jnrA,jnrB,jnrC,jnrD;
692 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
693 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
694 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
696 real *shiftvec,*fshift,*x,*f;
697 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
699 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
701 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
703 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
705 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
706 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
707 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
708 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
709 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
710 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
711 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
714 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
717 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
718 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
719 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
720 real rswitch_scalar,d_scalar;
721 __m128 dummy_mask,cutoff_mask;
722 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
723 __m128 one = _mm_set1_ps(1.0);
724 __m128 two = _mm_set1_ps(2.0);
730 jindex = nlist->jindex;
732 shiftidx = nlist->shift;
734 shiftvec = fr->shift_vec[0];
735 fshift = fr->fshift[0];
736 facel = _mm_set1_ps(fr->epsfac);
737 charge = mdatoms->chargeA;
738 krf = _mm_set1_ps(fr->ic->k_rf);
739 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
740 crf = _mm_set1_ps(fr->ic->c_rf);
741 nvdwtype = fr->ntype;
743 vdwtype = mdatoms->typeA;
745 /* Setup water-specific parameters */
746 inr = nlist->iinr[0];
747 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
748 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
749 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
750 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
752 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
753 rcutoff_scalar = fr->rcoulomb;
754 rcutoff = _mm_set1_ps(rcutoff_scalar);
755 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
757 rswitch_scalar = fr->rvdw_switch;
758 rswitch = _mm_set1_ps(rswitch_scalar);
759 /* Setup switch parameters */
760 d_scalar = rcutoff_scalar-rswitch_scalar;
761 d = _mm_set1_ps(d_scalar);
762 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
763 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
764 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
765 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
766 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
767 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
769 /* Avoid stupid compiler warnings */
770 jnrA = jnrB = jnrC = jnrD = 0;
779 for(iidx=0;iidx<4*DIM;iidx++)
784 /* Start outer loop over neighborlists */
785 for(iidx=0; iidx<nri; iidx++)
787 /* Load shift vector for this list */
788 i_shift_offset = DIM*shiftidx[iidx];
790 /* Load limits for loop over neighbors */
791 j_index_start = jindex[iidx];
792 j_index_end = jindex[iidx+1];
794 /* Get outer coordinate index */
796 i_coord_offset = DIM*inr;
798 /* Load i particle coords and add shift vector */
799 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
800 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
802 fix0 = _mm_setzero_ps();
803 fiy0 = _mm_setzero_ps();
804 fiz0 = _mm_setzero_ps();
805 fix1 = _mm_setzero_ps();
806 fiy1 = _mm_setzero_ps();
807 fiz1 = _mm_setzero_ps();
808 fix2 = _mm_setzero_ps();
809 fiy2 = _mm_setzero_ps();
810 fiz2 = _mm_setzero_ps();
812 /* Start inner kernel loop */
813 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
816 /* Get j neighbor index, and coordinate index */
821 j_coord_offsetA = DIM*jnrA;
822 j_coord_offsetB = DIM*jnrB;
823 j_coord_offsetC = DIM*jnrC;
824 j_coord_offsetD = DIM*jnrD;
826 /* load j atom coordinates */
827 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
828 x+j_coord_offsetC,x+j_coord_offsetD,
831 /* Calculate displacement vector */
832 dx00 = _mm_sub_ps(ix0,jx0);
833 dy00 = _mm_sub_ps(iy0,jy0);
834 dz00 = _mm_sub_ps(iz0,jz0);
835 dx10 = _mm_sub_ps(ix1,jx0);
836 dy10 = _mm_sub_ps(iy1,jy0);
837 dz10 = _mm_sub_ps(iz1,jz0);
838 dx20 = _mm_sub_ps(ix2,jx0);
839 dy20 = _mm_sub_ps(iy2,jy0);
840 dz20 = _mm_sub_ps(iz2,jz0);
842 /* Calculate squared distance and things based on it */
843 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
844 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
845 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
847 rinv00 = gmx_mm_invsqrt_ps(rsq00);
848 rinv10 = gmx_mm_invsqrt_ps(rsq10);
849 rinv20 = gmx_mm_invsqrt_ps(rsq20);
851 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
852 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
853 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
855 /* Load parameters for j particles */
856 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
857 charge+jnrC+0,charge+jnrD+0);
858 vdwjidx0A = 2*vdwtype[jnrA+0];
859 vdwjidx0B = 2*vdwtype[jnrB+0];
860 vdwjidx0C = 2*vdwtype[jnrC+0];
861 vdwjidx0D = 2*vdwtype[jnrD+0];
863 fjx0 = _mm_setzero_ps();
864 fjy0 = _mm_setzero_ps();
865 fjz0 = _mm_setzero_ps();
867 /**************************
868 * CALCULATE INTERACTIONS *
869 **************************/
871 if (gmx_mm_any_lt(rsq00,rcutoff2))
874 r00 = _mm_mul_ps(rsq00,rinv00);
876 /* Compute parameters for interactions between i and j atoms */
877 qq00 = _mm_mul_ps(iq0,jq0);
878 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
879 vdwparam+vdwioffset0+vdwjidx0B,
880 vdwparam+vdwioffset0+vdwjidx0C,
881 vdwparam+vdwioffset0+vdwjidx0D,
884 /* REACTION-FIELD ELECTROSTATICS */
885 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
887 /* LENNARD-JONES DISPERSION/REPULSION */
889 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
890 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
891 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
892 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
893 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
895 d = _mm_sub_ps(r00,rswitch);
896 d = _mm_max_ps(d,_mm_setzero_ps());
897 d2 = _mm_mul_ps(d,d);
898 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
900 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
902 /* Evaluate switch function */
903 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
904 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
905 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
907 fscal = _mm_add_ps(felec,fvdw);
909 fscal = _mm_and_ps(fscal,cutoff_mask);
911 /* Calculate temporary vectorial force */
912 tx = _mm_mul_ps(fscal,dx00);
913 ty = _mm_mul_ps(fscal,dy00);
914 tz = _mm_mul_ps(fscal,dz00);
916 /* Update vectorial force */
917 fix0 = _mm_add_ps(fix0,tx);
918 fiy0 = _mm_add_ps(fiy0,ty);
919 fiz0 = _mm_add_ps(fiz0,tz);
921 fjx0 = _mm_add_ps(fjx0,tx);
922 fjy0 = _mm_add_ps(fjy0,ty);
923 fjz0 = _mm_add_ps(fjz0,tz);
927 /**************************
928 * CALCULATE INTERACTIONS *
929 **************************/
931 if (gmx_mm_any_lt(rsq10,rcutoff2))
934 /* Compute parameters for interactions between i and j atoms */
935 qq10 = _mm_mul_ps(iq1,jq0);
937 /* REACTION-FIELD ELECTROSTATICS */
938 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
940 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
944 fscal = _mm_and_ps(fscal,cutoff_mask);
946 /* Calculate temporary vectorial force */
947 tx = _mm_mul_ps(fscal,dx10);
948 ty = _mm_mul_ps(fscal,dy10);
949 tz = _mm_mul_ps(fscal,dz10);
951 /* Update vectorial force */
952 fix1 = _mm_add_ps(fix1,tx);
953 fiy1 = _mm_add_ps(fiy1,ty);
954 fiz1 = _mm_add_ps(fiz1,tz);
956 fjx0 = _mm_add_ps(fjx0,tx);
957 fjy0 = _mm_add_ps(fjy0,ty);
958 fjz0 = _mm_add_ps(fjz0,tz);
962 /**************************
963 * CALCULATE INTERACTIONS *
964 **************************/
966 if (gmx_mm_any_lt(rsq20,rcutoff2))
969 /* Compute parameters for interactions between i and j atoms */
970 qq20 = _mm_mul_ps(iq2,jq0);
972 /* REACTION-FIELD ELECTROSTATICS */
973 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
975 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
979 fscal = _mm_and_ps(fscal,cutoff_mask);
981 /* Calculate temporary vectorial force */
982 tx = _mm_mul_ps(fscal,dx20);
983 ty = _mm_mul_ps(fscal,dy20);
984 tz = _mm_mul_ps(fscal,dz20);
986 /* Update vectorial force */
987 fix2 = _mm_add_ps(fix2,tx);
988 fiy2 = _mm_add_ps(fiy2,ty);
989 fiz2 = _mm_add_ps(fiz2,tz);
991 fjx0 = _mm_add_ps(fjx0,tx);
992 fjy0 = _mm_add_ps(fjy0,ty);
993 fjz0 = _mm_add_ps(fjz0,tz);
997 fjptrA = f+j_coord_offsetA;
998 fjptrB = f+j_coord_offsetB;
999 fjptrC = f+j_coord_offsetC;
1000 fjptrD = f+j_coord_offsetD;
1002 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1004 /* Inner loop uses 121 flops */
1007 if(jidx<j_index_end)
1010 /* Get j neighbor index, and coordinate index */
1011 jnrlistA = jjnr[jidx];
1012 jnrlistB = jjnr[jidx+1];
1013 jnrlistC = jjnr[jidx+2];
1014 jnrlistD = jjnr[jidx+3];
1015 /* Sign of each element will be negative for non-real atoms.
1016 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1017 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1019 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1020 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1021 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1022 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1023 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1024 j_coord_offsetA = DIM*jnrA;
1025 j_coord_offsetB = DIM*jnrB;
1026 j_coord_offsetC = DIM*jnrC;
1027 j_coord_offsetD = DIM*jnrD;
1029 /* load j atom coordinates */
1030 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1031 x+j_coord_offsetC,x+j_coord_offsetD,
1034 /* Calculate displacement vector */
1035 dx00 = _mm_sub_ps(ix0,jx0);
1036 dy00 = _mm_sub_ps(iy0,jy0);
1037 dz00 = _mm_sub_ps(iz0,jz0);
1038 dx10 = _mm_sub_ps(ix1,jx0);
1039 dy10 = _mm_sub_ps(iy1,jy0);
1040 dz10 = _mm_sub_ps(iz1,jz0);
1041 dx20 = _mm_sub_ps(ix2,jx0);
1042 dy20 = _mm_sub_ps(iy2,jy0);
1043 dz20 = _mm_sub_ps(iz2,jz0);
1045 /* Calculate squared distance and things based on it */
1046 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1047 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1048 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1050 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1051 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1052 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1054 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1055 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1056 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1058 /* Load parameters for j particles */
1059 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1060 charge+jnrC+0,charge+jnrD+0);
1061 vdwjidx0A = 2*vdwtype[jnrA+0];
1062 vdwjidx0B = 2*vdwtype[jnrB+0];
1063 vdwjidx0C = 2*vdwtype[jnrC+0];
1064 vdwjidx0D = 2*vdwtype[jnrD+0];
1066 fjx0 = _mm_setzero_ps();
1067 fjy0 = _mm_setzero_ps();
1068 fjz0 = _mm_setzero_ps();
1070 /**************************
1071 * CALCULATE INTERACTIONS *
1072 **************************/
1074 if (gmx_mm_any_lt(rsq00,rcutoff2))
1077 r00 = _mm_mul_ps(rsq00,rinv00);
1078 r00 = _mm_andnot_ps(dummy_mask,r00);
1080 /* Compute parameters for interactions between i and j atoms */
1081 qq00 = _mm_mul_ps(iq0,jq0);
1082 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1083 vdwparam+vdwioffset0+vdwjidx0B,
1084 vdwparam+vdwioffset0+vdwjidx0C,
1085 vdwparam+vdwioffset0+vdwjidx0D,
1088 /* REACTION-FIELD ELECTROSTATICS */
1089 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1091 /* LENNARD-JONES DISPERSION/REPULSION */
1093 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1094 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1095 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1096 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1097 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1099 d = _mm_sub_ps(r00,rswitch);
1100 d = _mm_max_ps(d,_mm_setzero_ps());
1101 d2 = _mm_mul_ps(d,d);
1102 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1104 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1106 /* Evaluate switch function */
1107 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1108 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1109 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1111 fscal = _mm_add_ps(felec,fvdw);
1113 fscal = _mm_and_ps(fscal,cutoff_mask);
1115 fscal = _mm_andnot_ps(dummy_mask,fscal);
1117 /* Calculate temporary vectorial force */
1118 tx = _mm_mul_ps(fscal,dx00);
1119 ty = _mm_mul_ps(fscal,dy00);
1120 tz = _mm_mul_ps(fscal,dz00);
1122 /* Update vectorial force */
1123 fix0 = _mm_add_ps(fix0,tx);
1124 fiy0 = _mm_add_ps(fiy0,ty);
1125 fiz0 = _mm_add_ps(fiz0,tz);
1127 fjx0 = _mm_add_ps(fjx0,tx);
1128 fjy0 = _mm_add_ps(fjy0,ty);
1129 fjz0 = _mm_add_ps(fjz0,tz);
1133 /**************************
1134 * CALCULATE INTERACTIONS *
1135 **************************/
1137 if (gmx_mm_any_lt(rsq10,rcutoff2))
1140 /* Compute parameters for interactions between i and j atoms */
1141 qq10 = _mm_mul_ps(iq1,jq0);
1143 /* REACTION-FIELD ELECTROSTATICS */
1144 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1146 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1150 fscal = _mm_and_ps(fscal,cutoff_mask);
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 fjx0 = _mm_add_ps(fjx0,tx);
1165 fjy0 = _mm_add_ps(fjy0,ty);
1166 fjz0 = _mm_add_ps(fjz0,tz);
1170 /**************************
1171 * CALCULATE INTERACTIONS *
1172 **************************/
1174 if (gmx_mm_any_lt(rsq20,rcutoff2))
1177 /* Compute parameters for interactions between i and j atoms */
1178 qq20 = _mm_mul_ps(iq2,jq0);
1180 /* REACTION-FIELD ELECTROSTATICS */
1181 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1183 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1187 fscal = _mm_and_ps(fscal,cutoff_mask);
1189 fscal = _mm_andnot_ps(dummy_mask,fscal);
1191 /* Calculate temporary vectorial force */
1192 tx = _mm_mul_ps(fscal,dx20);
1193 ty = _mm_mul_ps(fscal,dy20);
1194 tz = _mm_mul_ps(fscal,dz20);
1196 /* Update vectorial force */
1197 fix2 = _mm_add_ps(fix2,tx);
1198 fiy2 = _mm_add_ps(fiy2,ty);
1199 fiz2 = _mm_add_ps(fiz2,tz);
1201 fjx0 = _mm_add_ps(fjx0,tx);
1202 fjy0 = _mm_add_ps(fjy0,ty);
1203 fjz0 = _mm_add_ps(fjz0,tz);
1207 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1208 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1209 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1210 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1212 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1214 /* Inner loop uses 122 flops */
1217 /* End of innermost loop */
1219 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1220 f+i_coord_offset,fshift+i_shift_offset);
1222 /* Increment number of inner iterations */
1223 inneriter += j_index_end - j_index_start;
1225 /* Outer loop uses 18 flops */
1228 /* Increment number of outer iterations */
1231 /* Update outer/inner flops */
1233 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*122);