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36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse4_1_single.h"
48 #include "kernelutil_x86_sse4_1_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_VF_sse4_1_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_VF_sse4_1_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;
90 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
96 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
97 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
100 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
103 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
104 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
106 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
108 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
109 real rswitch_scalar,d_scalar;
110 __m128 dummy_mask,cutoff_mask;
111 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
112 __m128 one = _mm_set1_ps(1.0);
113 __m128 two = _mm_set1_ps(2.0);
119 jindex = nlist->jindex;
121 shiftidx = nlist->shift;
123 shiftvec = fr->shift_vec[0];
124 fshift = fr->fshift[0];
125 facel = _mm_set1_ps(fr->epsfac);
126 charge = mdatoms->chargeA;
127 nvdwtype = fr->ntype;
129 vdwtype = mdatoms->typeA;
131 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
132 ewtab = fr->ic->tabq_coul_FDV0;
133 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
134 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
136 /* Setup water-specific parameters */
137 inr = nlist->iinr[0];
138 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
139 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
140 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
141 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
143 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
144 rcutoff_scalar = fr->rcoulomb;
145 rcutoff = _mm_set1_ps(rcutoff_scalar);
146 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
148 rswitch_scalar = fr->rcoulomb_switch;
149 rswitch = _mm_set1_ps(rswitch_scalar);
150 /* Setup switch parameters */
151 d_scalar = rcutoff_scalar-rswitch_scalar;
152 d = _mm_set1_ps(d_scalar);
153 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
154 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
155 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
156 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
157 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
158 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
160 /* Avoid stupid compiler warnings */
161 jnrA = jnrB = jnrC = jnrD = 0;
170 for(iidx=0;iidx<4*DIM;iidx++)
175 /* Start outer loop over neighborlists */
176 for(iidx=0; iidx<nri; iidx++)
178 /* Load shift vector for this list */
179 i_shift_offset = DIM*shiftidx[iidx];
181 /* Load limits for loop over neighbors */
182 j_index_start = jindex[iidx];
183 j_index_end = jindex[iidx+1];
185 /* Get outer coordinate index */
187 i_coord_offset = DIM*inr;
189 /* Load i particle coords and add shift vector */
190 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
191 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
193 fix0 = _mm_setzero_ps();
194 fiy0 = _mm_setzero_ps();
195 fiz0 = _mm_setzero_ps();
196 fix1 = _mm_setzero_ps();
197 fiy1 = _mm_setzero_ps();
198 fiz1 = _mm_setzero_ps();
199 fix2 = _mm_setzero_ps();
200 fiy2 = _mm_setzero_ps();
201 fiz2 = _mm_setzero_ps();
202 fix3 = _mm_setzero_ps();
203 fiy3 = _mm_setzero_ps();
204 fiz3 = _mm_setzero_ps();
206 /* Reset potential sums */
207 velecsum = _mm_setzero_ps();
208 vvdwsum = _mm_setzero_ps();
210 /* Start inner kernel loop */
211 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
214 /* Get j neighbor index, and coordinate index */
219 j_coord_offsetA = DIM*jnrA;
220 j_coord_offsetB = DIM*jnrB;
221 j_coord_offsetC = DIM*jnrC;
222 j_coord_offsetD = DIM*jnrD;
224 /* load j atom coordinates */
225 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
226 x+j_coord_offsetC,x+j_coord_offsetD,
229 /* Calculate displacement vector */
230 dx00 = _mm_sub_ps(ix0,jx0);
231 dy00 = _mm_sub_ps(iy0,jy0);
232 dz00 = _mm_sub_ps(iz0,jz0);
233 dx10 = _mm_sub_ps(ix1,jx0);
234 dy10 = _mm_sub_ps(iy1,jy0);
235 dz10 = _mm_sub_ps(iz1,jz0);
236 dx20 = _mm_sub_ps(ix2,jx0);
237 dy20 = _mm_sub_ps(iy2,jy0);
238 dz20 = _mm_sub_ps(iz2,jz0);
239 dx30 = _mm_sub_ps(ix3,jx0);
240 dy30 = _mm_sub_ps(iy3,jy0);
241 dz30 = _mm_sub_ps(iz3,jz0);
243 /* Calculate squared distance and things based on it */
244 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
245 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
246 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
247 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
249 rinv00 = gmx_mm_invsqrt_ps(rsq00);
250 rinv10 = gmx_mm_invsqrt_ps(rsq10);
251 rinv20 = gmx_mm_invsqrt_ps(rsq20);
252 rinv30 = gmx_mm_invsqrt_ps(rsq30);
254 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
255 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
256 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
257 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
259 /* Load parameters for j particles */
260 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
261 charge+jnrC+0,charge+jnrD+0);
262 vdwjidx0A = 2*vdwtype[jnrA+0];
263 vdwjidx0B = 2*vdwtype[jnrB+0];
264 vdwjidx0C = 2*vdwtype[jnrC+0];
265 vdwjidx0D = 2*vdwtype[jnrD+0];
267 fjx0 = _mm_setzero_ps();
268 fjy0 = _mm_setzero_ps();
269 fjz0 = _mm_setzero_ps();
271 /**************************
272 * CALCULATE INTERACTIONS *
273 **************************/
275 if (gmx_mm_any_lt(rsq00,rcutoff2))
278 r00 = _mm_mul_ps(rsq00,rinv00);
280 /* Compute parameters for interactions between i and j atoms */
281 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
282 vdwparam+vdwioffset0+vdwjidx0B,
283 vdwparam+vdwioffset0+vdwjidx0C,
284 vdwparam+vdwioffset0+vdwjidx0D,
287 /* LENNARD-JONES DISPERSION/REPULSION */
289 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
290 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
291 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
292 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
293 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
295 d = _mm_sub_ps(r00,rswitch);
296 d = _mm_max_ps(d,_mm_setzero_ps());
297 d2 = _mm_mul_ps(d,d);
298 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)))))));
300 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
302 /* Evaluate switch function */
303 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
304 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
305 vvdw = _mm_mul_ps(vvdw,sw);
306 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
308 /* Update potential sum for this i atom from the interaction with this j atom. */
309 vvdw = _mm_and_ps(vvdw,cutoff_mask);
310 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
314 fscal = _mm_and_ps(fscal,cutoff_mask);
316 /* Calculate temporary vectorial force */
317 tx = _mm_mul_ps(fscal,dx00);
318 ty = _mm_mul_ps(fscal,dy00);
319 tz = _mm_mul_ps(fscal,dz00);
321 /* Update vectorial force */
322 fix0 = _mm_add_ps(fix0,tx);
323 fiy0 = _mm_add_ps(fiy0,ty);
324 fiz0 = _mm_add_ps(fiz0,tz);
326 fjx0 = _mm_add_ps(fjx0,tx);
327 fjy0 = _mm_add_ps(fjy0,ty);
328 fjz0 = _mm_add_ps(fjz0,tz);
332 /**************************
333 * CALCULATE INTERACTIONS *
334 **************************/
336 if (gmx_mm_any_lt(rsq10,rcutoff2))
339 r10 = _mm_mul_ps(rsq10,rinv10);
341 /* Compute parameters for interactions between i and j atoms */
342 qq10 = _mm_mul_ps(iq1,jq0);
344 /* EWALD ELECTROSTATICS */
346 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
347 ewrt = _mm_mul_ps(r10,ewtabscale);
348 ewitab = _mm_cvttps_epi32(ewrt);
349 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
350 ewitab = _mm_slli_epi32(ewitab,2);
351 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
352 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
353 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
354 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
355 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
356 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
357 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
358 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
359 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
361 d = _mm_sub_ps(r10,rswitch);
362 d = _mm_max_ps(d,_mm_setzero_ps());
363 d2 = _mm_mul_ps(d,d);
364 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)))))));
366 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
368 /* Evaluate switch function */
369 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
370 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
371 velec = _mm_mul_ps(velec,sw);
372 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
374 /* Update potential sum for this i atom from the interaction with this j atom. */
375 velec = _mm_and_ps(velec,cutoff_mask);
376 velecsum = _mm_add_ps(velecsum,velec);
380 fscal = _mm_and_ps(fscal,cutoff_mask);
382 /* Calculate temporary vectorial force */
383 tx = _mm_mul_ps(fscal,dx10);
384 ty = _mm_mul_ps(fscal,dy10);
385 tz = _mm_mul_ps(fscal,dz10);
387 /* Update vectorial force */
388 fix1 = _mm_add_ps(fix1,tx);
389 fiy1 = _mm_add_ps(fiy1,ty);
390 fiz1 = _mm_add_ps(fiz1,tz);
392 fjx0 = _mm_add_ps(fjx0,tx);
393 fjy0 = _mm_add_ps(fjy0,ty);
394 fjz0 = _mm_add_ps(fjz0,tz);
398 /**************************
399 * CALCULATE INTERACTIONS *
400 **************************/
402 if (gmx_mm_any_lt(rsq20,rcutoff2))
405 r20 = _mm_mul_ps(rsq20,rinv20);
407 /* Compute parameters for interactions between i and j atoms */
408 qq20 = _mm_mul_ps(iq2,jq0);
410 /* EWALD ELECTROSTATICS */
412 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
413 ewrt = _mm_mul_ps(r20,ewtabscale);
414 ewitab = _mm_cvttps_epi32(ewrt);
415 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
416 ewitab = _mm_slli_epi32(ewitab,2);
417 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
418 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
419 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
420 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
421 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
422 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
423 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
424 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
425 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
427 d = _mm_sub_ps(r20,rswitch);
428 d = _mm_max_ps(d,_mm_setzero_ps());
429 d2 = _mm_mul_ps(d,d);
430 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)))))));
432 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
434 /* Evaluate switch function */
435 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
436 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
437 velec = _mm_mul_ps(velec,sw);
438 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
440 /* Update potential sum for this i atom from the interaction with this j atom. */
441 velec = _mm_and_ps(velec,cutoff_mask);
442 velecsum = _mm_add_ps(velecsum,velec);
446 fscal = _mm_and_ps(fscal,cutoff_mask);
448 /* Calculate temporary vectorial force */
449 tx = _mm_mul_ps(fscal,dx20);
450 ty = _mm_mul_ps(fscal,dy20);
451 tz = _mm_mul_ps(fscal,dz20);
453 /* Update vectorial force */
454 fix2 = _mm_add_ps(fix2,tx);
455 fiy2 = _mm_add_ps(fiy2,ty);
456 fiz2 = _mm_add_ps(fiz2,tz);
458 fjx0 = _mm_add_ps(fjx0,tx);
459 fjy0 = _mm_add_ps(fjy0,ty);
460 fjz0 = _mm_add_ps(fjz0,tz);
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
468 if (gmx_mm_any_lt(rsq30,rcutoff2))
471 r30 = _mm_mul_ps(rsq30,rinv30);
473 /* Compute parameters for interactions between i and j atoms */
474 qq30 = _mm_mul_ps(iq3,jq0);
476 /* EWALD ELECTROSTATICS */
478 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
479 ewrt = _mm_mul_ps(r30,ewtabscale);
480 ewitab = _mm_cvttps_epi32(ewrt);
481 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
482 ewitab = _mm_slli_epi32(ewitab,2);
483 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
484 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
485 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
486 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
487 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
488 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
489 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
490 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
491 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
493 d = _mm_sub_ps(r30,rswitch);
494 d = _mm_max_ps(d,_mm_setzero_ps());
495 d2 = _mm_mul_ps(d,d);
496 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)))))));
498 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
500 /* Evaluate switch function */
501 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
502 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
503 velec = _mm_mul_ps(velec,sw);
504 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
506 /* Update potential sum for this i atom from the interaction with this j atom. */
507 velec = _mm_and_ps(velec,cutoff_mask);
508 velecsum = _mm_add_ps(velecsum,velec);
512 fscal = _mm_and_ps(fscal,cutoff_mask);
514 /* Calculate temporary vectorial force */
515 tx = _mm_mul_ps(fscal,dx30);
516 ty = _mm_mul_ps(fscal,dy30);
517 tz = _mm_mul_ps(fscal,dz30);
519 /* Update vectorial force */
520 fix3 = _mm_add_ps(fix3,tx);
521 fiy3 = _mm_add_ps(fiy3,ty);
522 fiz3 = _mm_add_ps(fiz3,tz);
524 fjx0 = _mm_add_ps(fjx0,tx);
525 fjy0 = _mm_add_ps(fjy0,ty);
526 fjz0 = _mm_add_ps(fjz0,tz);
530 fjptrA = f+j_coord_offsetA;
531 fjptrB = f+j_coord_offsetB;
532 fjptrC = f+j_coord_offsetC;
533 fjptrD = f+j_coord_offsetD;
535 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
537 /* Inner loop uses 254 flops */
543 /* Get j neighbor index, and coordinate index */
544 jnrlistA = jjnr[jidx];
545 jnrlistB = jjnr[jidx+1];
546 jnrlistC = jjnr[jidx+2];
547 jnrlistD = jjnr[jidx+3];
548 /* Sign of each element will be negative for non-real atoms.
549 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
550 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
552 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
553 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
554 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
555 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
556 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
557 j_coord_offsetA = DIM*jnrA;
558 j_coord_offsetB = DIM*jnrB;
559 j_coord_offsetC = DIM*jnrC;
560 j_coord_offsetD = DIM*jnrD;
562 /* load j atom coordinates */
563 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
564 x+j_coord_offsetC,x+j_coord_offsetD,
567 /* Calculate displacement vector */
568 dx00 = _mm_sub_ps(ix0,jx0);
569 dy00 = _mm_sub_ps(iy0,jy0);
570 dz00 = _mm_sub_ps(iz0,jz0);
571 dx10 = _mm_sub_ps(ix1,jx0);
572 dy10 = _mm_sub_ps(iy1,jy0);
573 dz10 = _mm_sub_ps(iz1,jz0);
574 dx20 = _mm_sub_ps(ix2,jx0);
575 dy20 = _mm_sub_ps(iy2,jy0);
576 dz20 = _mm_sub_ps(iz2,jz0);
577 dx30 = _mm_sub_ps(ix3,jx0);
578 dy30 = _mm_sub_ps(iy3,jy0);
579 dz30 = _mm_sub_ps(iz3,jz0);
581 /* Calculate squared distance and things based on it */
582 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
583 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
584 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
585 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
587 rinv00 = gmx_mm_invsqrt_ps(rsq00);
588 rinv10 = gmx_mm_invsqrt_ps(rsq10);
589 rinv20 = gmx_mm_invsqrt_ps(rsq20);
590 rinv30 = gmx_mm_invsqrt_ps(rsq30);
592 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
593 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
594 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
595 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
597 /* Load parameters for j particles */
598 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
599 charge+jnrC+0,charge+jnrD+0);
600 vdwjidx0A = 2*vdwtype[jnrA+0];
601 vdwjidx0B = 2*vdwtype[jnrB+0];
602 vdwjidx0C = 2*vdwtype[jnrC+0];
603 vdwjidx0D = 2*vdwtype[jnrD+0];
605 fjx0 = _mm_setzero_ps();
606 fjy0 = _mm_setzero_ps();
607 fjz0 = _mm_setzero_ps();
609 /**************************
610 * CALCULATE INTERACTIONS *
611 **************************/
613 if (gmx_mm_any_lt(rsq00,rcutoff2))
616 r00 = _mm_mul_ps(rsq00,rinv00);
617 r00 = _mm_andnot_ps(dummy_mask,r00);
619 /* Compute parameters for interactions between i and j atoms */
620 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
621 vdwparam+vdwioffset0+vdwjidx0B,
622 vdwparam+vdwioffset0+vdwjidx0C,
623 vdwparam+vdwioffset0+vdwjidx0D,
626 /* LENNARD-JONES DISPERSION/REPULSION */
628 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
629 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
630 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
631 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
632 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
634 d = _mm_sub_ps(r00,rswitch);
635 d = _mm_max_ps(d,_mm_setzero_ps());
636 d2 = _mm_mul_ps(d,d);
637 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)))))));
639 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
641 /* Evaluate switch function */
642 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
643 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
644 vvdw = _mm_mul_ps(vvdw,sw);
645 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
647 /* Update potential sum for this i atom from the interaction with this j atom. */
648 vvdw = _mm_and_ps(vvdw,cutoff_mask);
649 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
650 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
654 fscal = _mm_and_ps(fscal,cutoff_mask);
656 fscal = _mm_andnot_ps(dummy_mask,fscal);
658 /* Calculate temporary vectorial force */
659 tx = _mm_mul_ps(fscal,dx00);
660 ty = _mm_mul_ps(fscal,dy00);
661 tz = _mm_mul_ps(fscal,dz00);
663 /* Update vectorial force */
664 fix0 = _mm_add_ps(fix0,tx);
665 fiy0 = _mm_add_ps(fiy0,ty);
666 fiz0 = _mm_add_ps(fiz0,tz);
668 fjx0 = _mm_add_ps(fjx0,tx);
669 fjy0 = _mm_add_ps(fjy0,ty);
670 fjz0 = _mm_add_ps(fjz0,tz);
674 /**************************
675 * CALCULATE INTERACTIONS *
676 **************************/
678 if (gmx_mm_any_lt(rsq10,rcutoff2))
681 r10 = _mm_mul_ps(rsq10,rinv10);
682 r10 = _mm_andnot_ps(dummy_mask,r10);
684 /* Compute parameters for interactions between i and j atoms */
685 qq10 = _mm_mul_ps(iq1,jq0);
687 /* EWALD ELECTROSTATICS */
689 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
690 ewrt = _mm_mul_ps(r10,ewtabscale);
691 ewitab = _mm_cvttps_epi32(ewrt);
692 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
693 ewitab = _mm_slli_epi32(ewitab,2);
694 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
695 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
696 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
697 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
698 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
699 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
700 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
701 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
702 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
704 d = _mm_sub_ps(r10,rswitch);
705 d = _mm_max_ps(d,_mm_setzero_ps());
706 d2 = _mm_mul_ps(d,d);
707 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)))))));
709 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
711 /* Evaluate switch function */
712 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
713 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
714 velec = _mm_mul_ps(velec,sw);
715 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
717 /* Update potential sum for this i atom from the interaction with this j atom. */
718 velec = _mm_and_ps(velec,cutoff_mask);
719 velec = _mm_andnot_ps(dummy_mask,velec);
720 velecsum = _mm_add_ps(velecsum,velec);
724 fscal = _mm_and_ps(fscal,cutoff_mask);
726 fscal = _mm_andnot_ps(dummy_mask,fscal);
728 /* Calculate temporary vectorial force */
729 tx = _mm_mul_ps(fscal,dx10);
730 ty = _mm_mul_ps(fscal,dy10);
731 tz = _mm_mul_ps(fscal,dz10);
733 /* Update vectorial force */
734 fix1 = _mm_add_ps(fix1,tx);
735 fiy1 = _mm_add_ps(fiy1,ty);
736 fiz1 = _mm_add_ps(fiz1,tz);
738 fjx0 = _mm_add_ps(fjx0,tx);
739 fjy0 = _mm_add_ps(fjy0,ty);
740 fjz0 = _mm_add_ps(fjz0,tz);
744 /**************************
745 * CALCULATE INTERACTIONS *
746 **************************/
748 if (gmx_mm_any_lt(rsq20,rcutoff2))
751 r20 = _mm_mul_ps(rsq20,rinv20);
752 r20 = _mm_andnot_ps(dummy_mask,r20);
754 /* Compute parameters for interactions between i and j atoms */
755 qq20 = _mm_mul_ps(iq2,jq0);
757 /* EWALD ELECTROSTATICS */
759 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
760 ewrt = _mm_mul_ps(r20,ewtabscale);
761 ewitab = _mm_cvttps_epi32(ewrt);
762 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
763 ewitab = _mm_slli_epi32(ewitab,2);
764 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
765 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
766 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
767 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
768 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
769 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
770 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
771 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
772 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
774 d = _mm_sub_ps(r20,rswitch);
775 d = _mm_max_ps(d,_mm_setzero_ps());
776 d2 = _mm_mul_ps(d,d);
777 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)))))));
779 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
781 /* Evaluate switch function */
782 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
783 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
784 velec = _mm_mul_ps(velec,sw);
785 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
787 /* Update potential sum for this i atom from the interaction with this j atom. */
788 velec = _mm_and_ps(velec,cutoff_mask);
789 velec = _mm_andnot_ps(dummy_mask,velec);
790 velecsum = _mm_add_ps(velecsum,velec);
794 fscal = _mm_and_ps(fscal,cutoff_mask);
796 fscal = _mm_andnot_ps(dummy_mask,fscal);
798 /* Calculate temporary vectorial force */
799 tx = _mm_mul_ps(fscal,dx20);
800 ty = _mm_mul_ps(fscal,dy20);
801 tz = _mm_mul_ps(fscal,dz20);
803 /* Update vectorial force */
804 fix2 = _mm_add_ps(fix2,tx);
805 fiy2 = _mm_add_ps(fiy2,ty);
806 fiz2 = _mm_add_ps(fiz2,tz);
808 fjx0 = _mm_add_ps(fjx0,tx);
809 fjy0 = _mm_add_ps(fjy0,ty);
810 fjz0 = _mm_add_ps(fjz0,tz);
814 /**************************
815 * CALCULATE INTERACTIONS *
816 **************************/
818 if (gmx_mm_any_lt(rsq30,rcutoff2))
821 r30 = _mm_mul_ps(rsq30,rinv30);
822 r30 = _mm_andnot_ps(dummy_mask,r30);
824 /* Compute parameters for interactions between i and j atoms */
825 qq30 = _mm_mul_ps(iq3,jq0);
827 /* EWALD ELECTROSTATICS */
829 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
830 ewrt = _mm_mul_ps(r30,ewtabscale);
831 ewitab = _mm_cvttps_epi32(ewrt);
832 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
833 ewitab = _mm_slli_epi32(ewitab,2);
834 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
835 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
836 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
837 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
838 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
839 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
840 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
841 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
842 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
844 d = _mm_sub_ps(r30,rswitch);
845 d = _mm_max_ps(d,_mm_setzero_ps());
846 d2 = _mm_mul_ps(d,d);
847 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)))))));
849 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
851 /* Evaluate switch function */
852 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
853 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
854 velec = _mm_mul_ps(velec,sw);
855 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
857 /* Update potential sum for this i atom from the interaction with this j atom. */
858 velec = _mm_and_ps(velec,cutoff_mask);
859 velec = _mm_andnot_ps(dummy_mask,velec);
860 velecsum = _mm_add_ps(velecsum,velec);
864 fscal = _mm_and_ps(fscal,cutoff_mask);
866 fscal = _mm_andnot_ps(dummy_mask,fscal);
868 /* Calculate temporary vectorial force */
869 tx = _mm_mul_ps(fscal,dx30);
870 ty = _mm_mul_ps(fscal,dy30);
871 tz = _mm_mul_ps(fscal,dz30);
873 /* Update vectorial force */
874 fix3 = _mm_add_ps(fix3,tx);
875 fiy3 = _mm_add_ps(fiy3,ty);
876 fiz3 = _mm_add_ps(fiz3,tz);
878 fjx0 = _mm_add_ps(fjx0,tx);
879 fjy0 = _mm_add_ps(fjy0,ty);
880 fjz0 = _mm_add_ps(fjz0,tz);
884 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
885 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
886 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
887 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
889 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
891 /* Inner loop uses 258 flops */
894 /* End of innermost loop */
896 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
897 f+i_coord_offset,fshift+i_shift_offset);
900 /* Update potential energies */
901 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
902 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
904 /* Increment number of inner iterations */
905 inneriter += j_index_end - j_index_start;
907 /* Outer loop uses 26 flops */
910 /* Increment number of outer iterations */
913 /* Update outer/inner flops */
915 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*258);
918 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_sse4_1_single
919 * Electrostatics interaction: Ewald
920 * VdW interaction: LennardJones
921 * Geometry: Water4-Particle
922 * Calculate force/pot: Force
925 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_sse4_1_single
926 (t_nblist * gmx_restrict nlist,
927 rvec * gmx_restrict xx,
928 rvec * gmx_restrict ff,
929 t_forcerec * gmx_restrict fr,
930 t_mdatoms * gmx_restrict mdatoms,
931 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
932 t_nrnb * gmx_restrict nrnb)
934 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
935 * just 0 for non-waters.
936 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
937 * jnr indices corresponding to data put in the four positions in the SIMD register.
939 int i_shift_offset,i_coord_offset,outeriter,inneriter;
940 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
941 int jnrA,jnrB,jnrC,jnrD;
942 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
943 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
944 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
946 real *shiftvec,*fshift,*x,*f;
947 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
949 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
951 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
953 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
955 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
957 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
958 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
959 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
960 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
961 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
962 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
963 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
964 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
967 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
970 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
971 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
973 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
975 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
976 real rswitch_scalar,d_scalar;
977 __m128 dummy_mask,cutoff_mask;
978 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
979 __m128 one = _mm_set1_ps(1.0);
980 __m128 two = _mm_set1_ps(2.0);
986 jindex = nlist->jindex;
988 shiftidx = nlist->shift;
990 shiftvec = fr->shift_vec[0];
991 fshift = fr->fshift[0];
992 facel = _mm_set1_ps(fr->epsfac);
993 charge = mdatoms->chargeA;
994 nvdwtype = fr->ntype;
996 vdwtype = mdatoms->typeA;
998 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
999 ewtab = fr->ic->tabq_coul_FDV0;
1000 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1001 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1003 /* Setup water-specific parameters */
1004 inr = nlist->iinr[0];
1005 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1006 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1007 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1008 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1010 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1011 rcutoff_scalar = fr->rcoulomb;
1012 rcutoff = _mm_set1_ps(rcutoff_scalar);
1013 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1015 rswitch_scalar = fr->rcoulomb_switch;
1016 rswitch = _mm_set1_ps(rswitch_scalar);
1017 /* Setup switch parameters */
1018 d_scalar = rcutoff_scalar-rswitch_scalar;
1019 d = _mm_set1_ps(d_scalar);
1020 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
1021 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1022 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1023 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
1024 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1025 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1027 /* Avoid stupid compiler warnings */
1028 jnrA = jnrB = jnrC = jnrD = 0;
1029 j_coord_offsetA = 0;
1030 j_coord_offsetB = 0;
1031 j_coord_offsetC = 0;
1032 j_coord_offsetD = 0;
1037 for(iidx=0;iidx<4*DIM;iidx++)
1039 scratch[iidx] = 0.0;
1042 /* Start outer loop over neighborlists */
1043 for(iidx=0; iidx<nri; iidx++)
1045 /* Load shift vector for this list */
1046 i_shift_offset = DIM*shiftidx[iidx];
1048 /* Load limits for loop over neighbors */
1049 j_index_start = jindex[iidx];
1050 j_index_end = jindex[iidx+1];
1052 /* Get outer coordinate index */
1054 i_coord_offset = DIM*inr;
1056 /* Load i particle coords and add shift vector */
1057 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1058 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1060 fix0 = _mm_setzero_ps();
1061 fiy0 = _mm_setzero_ps();
1062 fiz0 = _mm_setzero_ps();
1063 fix1 = _mm_setzero_ps();
1064 fiy1 = _mm_setzero_ps();
1065 fiz1 = _mm_setzero_ps();
1066 fix2 = _mm_setzero_ps();
1067 fiy2 = _mm_setzero_ps();
1068 fiz2 = _mm_setzero_ps();
1069 fix3 = _mm_setzero_ps();
1070 fiy3 = _mm_setzero_ps();
1071 fiz3 = _mm_setzero_ps();
1073 /* Start inner kernel loop */
1074 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1077 /* Get j neighbor index, and coordinate index */
1079 jnrB = jjnr[jidx+1];
1080 jnrC = jjnr[jidx+2];
1081 jnrD = jjnr[jidx+3];
1082 j_coord_offsetA = DIM*jnrA;
1083 j_coord_offsetB = DIM*jnrB;
1084 j_coord_offsetC = DIM*jnrC;
1085 j_coord_offsetD = DIM*jnrD;
1087 /* load j atom coordinates */
1088 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1089 x+j_coord_offsetC,x+j_coord_offsetD,
1092 /* Calculate displacement vector */
1093 dx00 = _mm_sub_ps(ix0,jx0);
1094 dy00 = _mm_sub_ps(iy0,jy0);
1095 dz00 = _mm_sub_ps(iz0,jz0);
1096 dx10 = _mm_sub_ps(ix1,jx0);
1097 dy10 = _mm_sub_ps(iy1,jy0);
1098 dz10 = _mm_sub_ps(iz1,jz0);
1099 dx20 = _mm_sub_ps(ix2,jx0);
1100 dy20 = _mm_sub_ps(iy2,jy0);
1101 dz20 = _mm_sub_ps(iz2,jz0);
1102 dx30 = _mm_sub_ps(ix3,jx0);
1103 dy30 = _mm_sub_ps(iy3,jy0);
1104 dz30 = _mm_sub_ps(iz3,jz0);
1106 /* Calculate squared distance and things based on it */
1107 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1108 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1109 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1110 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1112 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1113 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1114 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1115 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1117 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1118 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1119 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1120 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1122 /* Load parameters for j particles */
1123 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1124 charge+jnrC+0,charge+jnrD+0);
1125 vdwjidx0A = 2*vdwtype[jnrA+0];
1126 vdwjidx0B = 2*vdwtype[jnrB+0];
1127 vdwjidx0C = 2*vdwtype[jnrC+0];
1128 vdwjidx0D = 2*vdwtype[jnrD+0];
1130 fjx0 = _mm_setzero_ps();
1131 fjy0 = _mm_setzero_ps();
1132 fjz0 = _mm_setzero_ps();
1134 /**************************
1135 * CALCULATE INTERACTIONS *
1136 **************************/
1138 if (gmx_mm_any_lt(rsq00,rcutoff2))
1141 r00 = _mm_mul_ps(rsq00,rinv00);
1143 /* Compute parameters for interactions between i and j atoms */
1144 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1145 vdwparam+vdwioffset0+vdwjidx0B,
1146 vdwparam+vdwioffset0+vdwjidx0C,
1147 vdwparam+vdwioffset0+vdwjidx0D,
1150 /* LENNARD-JONES DISPERSION/REPULSION */
1152 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1153 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1154 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1155 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1156 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1158 d = _mm_sub_ps(r00,rswitch);
1159 d = _mm_max_ps(d,_mm_setzero_ps());
1160 d2 = _mm_mul_ps(d,d);
1161 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)))))));
1163 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1165 /* Evaluate switch function */
1166 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1167 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1168 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1172 fscal = _mm_and_ps(fscal,cutoff_mask);
1174 /* Calculate temporary vectorial force */
1175 tx = _mm_mul_ps(fscal,dx00);
1176 ty = _mm_mul_ps(fscal,dy00);
1177 tz = _mm_mul_ps(fscal,dz00);
1179 /* Update vectorial force */
1180 fix0 = _mm_add_ps(fix0,tx);
1181 fiy0 = _mm_add_ps(fiy0,ty);
1182 fiz0 = _mm_add_ps(fiz0,tz);
1184 fjx0 = _mm_add_ps(fjx0,tx);
1185 fjy0 = _mm_add_ps(fjy0,ty);
1186 fjz0 = _mm_add_ps(fjz0,tz);
1190 /**************************
1191 * CALCULATE INTERACTIONS *
1192 **************************/
1194 if (gmx_mm_any_lt(rsq10,rcutoff2))
1197 r10 = _mm_mul_ps(rsq10,rinv10);
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_round_ps(ewrt, _MM_FROUND_FLOOR));
1208 ewitab = _mm_slli_epi32(ewitab,2);
1209 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1210 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1211 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1212 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1213 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1214 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1215 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1216 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
1217 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1219 d = _mm_sub_ps(r10,rswitch);
1220 d = _mm_max_ps(d,_mm_setzero_ps());
1221 d2 = _mm_mul_ps(d,d);
1222 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)))))));
1224 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1226 /* Evaluate switch function */
1227 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1228 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1229 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1233 fscal = _mm_and_ps(fscal,cutoff_mask);
1235 /* Calculate temporary vectorial force */
1236 tx = _mm_mul_ps(fscal,dx10);
1237 ty = _mm_mul_ps(fscal,dy10);
1238 tz = _mm_mul_ps(fscal,dz10);
1240 /* Update vectorial force */
1241 fix1 = _mm_add_ps(fix1,tx);
1242 fiy1 = _mm_add_ps(fiy1,ty);
1243 fiz1 = _mm_add_ps(fiz1,tz);
1245 fjx0 = _mm_add_ps(fjx0,tx);
1246 fjy0 = _mm_add_ps(fjy0,ty);
1247 fjz0 = _mm_add_ps(fjz0,tz);
1251 /**************************
1252 * CALCULATE INTERACTIONS *
1253 **************************/
1255 if (gmx_mm_any_lt(rsq20,rcutoff2))
1258 r20 = _mm_mul_ps(rsq20,rinv20);
1260 /* Compute parameters for interactions between i and j atoms */
1261 qq20 = _mm_mul_ps(iq2,jq0);
1263 /* EWALD ELECTROSTATICS */
1265 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1266 ewrt = _mm_mul_ps(r20,ewtabscale);
1267 ewitab = _mm_cvttps_epi32(ewrt);
1268 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1269 ewitab = _mm_slli_epi32(ewitab,2);
1270 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1271 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1272 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1273 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1274 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1275 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1276 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1277 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1278 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1280 d = _mm_sub_ps(r20,rswitch);
1281 d = _mm_max_ps(d,_mm_setzero_ps());
1282 d2 = _mm_mul_ps(d,d);
1283 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)))))));
1285 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1287 /* Evaluate switch function */
1288 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1289 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1290 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1294 fscal = _mm_and_ps(fscal,cutoff_mask);
1296 /* Calculate temporary vectorial force */
1297 tx = _mm_mul_ps(fscal,dx20);
1298 ty = _mm_mul_ps(fscal,dy20);
1299 tz = _mm_mul_ps(fscal,dz20);
1301 /* Update vectorial force */
1302 fix2 = _mm_add_ps(fix2,tx);
1303 fiy2 = _mm_add_ps(fiy2,ty);
1304 fiz2 = _mm_add_ps(fiz2,tz);
1306 fjx0 = _mm_add_ps(fjx0,tx);
1307 fjy0 = _mm_add_ps(fjy0,ty);
1308 fjz0 = _mm_add_ps(fjz0,tz);
1312 /**************************
1313 * CALCULATE INTERACTIONS *
1314 **************************/
1316 if (gmx_mm_any_lt(rsq30,rcutoff2))
1319 r30 = _mm_mul_ps(rsq30,rinv30);
1321 /* Compute parameters for interactions between i and j atoms */
1322 qq30 = _mm_mul_ps(iq3,jq0);
1324 /* EWALD ELECTROSTATICS */
1326 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1327 ewrt = _mm_mul_ps(r30,ewtabscale);
1328 ewitab = _mm_cvttps_epi32(ewrt);
1329 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1330 ewitab = _mm_slli_epi32(ewitab,2);
1331 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1332 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1333 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1334 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1335 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1336 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1337 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1338 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
1339 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1341 d = _mm_sub_ps(r30,rswitch);
1342 d = _mm_max_ps(d,_mm_setzero_ps());
1343 d2 = _mm_mul_ps(d,d);
1344 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)))))));
1346 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1348 /* Evaluate switch function */
1349 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1350 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
1351 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1355 fscal = _mm_and_ps(fscal,cutoff_mask);
1357 /* Calculate temporary vectorial force */
1358 tx = _mm_mul_ps(fscal,dx30);
1359 ty = _mm_mul_ps(fscal,dy30);
1360 tz = _mm_mul_ps(fscal,dz30);
1362 /* Update vectorial force */
1363 fix3 = _mm_add_ps(fix3,tx);
1364 fiy3 = _mm_add_ps(fiy3,ty);
1365 fiz3 = _mm_add_ps(fiz3,tz);
1367 fjx0 = _mm_add_ps(fjx0,tx);
1368 fjy0 = _mm_add_ps(fjy0,ty);
1369 fjz0 = _mm_add_ps(fjz0,tz);
1373 fjptrA = f+j_coord_offsetA;
1374 fjptrB = f+j_coord_offsetB;
1375 fjptrC = f+j_coord_offsetC;
1376 fjptrD = f+j_coord_offsetD;
1378 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1380 /* Inner loop uses 242 flops */
1383 if(jidx<j_index_end)
1386 /* Get j neighbor index, and coordinate index */
1387 jnrlistA = jjnr[jidx];
1388 jnrlistB = jjnr[jidx+1];
1389 jnrlistC = jjnr[jidx+2];
1390 jnrlistD = jjnr[jidx+3];
1391 /* Sign of each element will be negative for non-real atoms.
1392 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1393 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1395 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1396 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1397 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1398 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1399 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1400 j_coord_offsetA = DIM*jnrA;
1401 j_coord_offsetB = DIM*jnrB;
1402 j_coord_offsetC = DIM*jnrC;
1403 j_coord_offsetD = DIM*jnrD;
1405 /* load j atom coordinates */
1406 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1407 x+j_coord_offsetC,x+j_coord_offsetD,
1410 /* Calculate displacement vector */
1411 dx00 = _mm_sub_ps(ix0,jx0);
1412 dy00 = _mm_sub_ps(iy0,jy0);
1413 dz00 = _mm_sub_ps(iz0,jz0);
1414 dx10 = _mm_sub_ps(ix1,jx0);
1415 dy10 = _mm_sub_ps(iy1,jy0);
1416 dz10 = _mm_sub_ps(iz1,jz0);
1417 dx20 = _mm_sub_ps(ix2,jx0);
1418 dy20 = _mm_sub_ps(iy2,jy0);
1419 dz20 = _mm_sub_ps(iz2,jz0);
1420 dx30 = _mm_sub_ps(ix3,jx0);
1421 dy30 = _mm_sub_ps(iy3,jy0);
1422 dz30 = _mm_sub_ps(iz3,jz0);
1424 /* Calculate squared distance and things based on it */
1425 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1426 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1427 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1428 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1430 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1431 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1432 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1433 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1435 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1436 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1437 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1438 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1440 /* Load parameters for j particles */
1441 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1442 charge+jnrC+0,charge+jnrD+0);
1443 vdwjidx0A = 2*vdwtype[jnrA+0];
1444 vdwjidx0B = 2*vdwtype[jnrB+0];
1445 vdwjidx0C = 2*vdwtype[jnrC+0];
1446 vdwjidx0D = 2*vdwtype[jnrD+0];
1448 fjx0 = _mm_setzero_ps();
1449 fjy0 = _mm_setzero_ps();
1450 fjz0 = _mm_setzero_ps();
1452 /**************************
1453 * CALCULATE INTERACTIONS *
1454 **************************/
1456 if (gmx_mm_any_lt(rsq00,rcutoff2))
1459 r00 = _mm_mul_ps(rsq00,rinv00);
1460 r00 = _mm_andnot_ps(dummy_mask,r00);
1462 /* Compute parameters for interactions between i and j atoms */
1463 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1464 vdwparam+vdwioffset0+vdwjidx0B,
1465 vdwparam+vdwioffset0+vdwjidx0C,
1466 vdwparam+vdwioffset0+vdwjidx0D,
1469 /* LENNARD-JONES DISPERSION/REPULSION */
1471 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1472 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1473 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1474 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1475 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1477 d = _mm_sub_ps(r00,rswitch);
1478 d = _mm_max_ps(d,_mm_setzero_ps());
1479 d2 = _mm_mul_ps(d,d);
1480 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)))))));
1482 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1484 /* Evaluate switch function */
1485 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1486 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1487 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1491 fscal = _mm_and_ps(fscal,cutoff_mask);
1493 fscal = _mm_andnot_ps(dummy_mask,fscal);
1495 /* Calculate temporary vectorial force */
1496 tx = _mm_mul_ps(fscal,dx00);
1497 ty = _mm_mul_ps(fscal,dy00);
1498 tz = _mm_mul_ps(fscal,dz00);
1500 /* Update vectorial force */
1501 fix0 = _mm_add_ps(fix0,tx);
1502 fiy0 = _mm_add_ps(fiy0,ty);
1503 fiz0 = _mm_add_ps(fiz0,tz);
1505 fjx0 = _mm_add_ps(fjx0,tx);
1506 fjy0 = _mm_add_ps(fjy0,ty);
1507 fjz0 = _mm_add_ps(fjz0,tz);
1511 /**************************
1512 * CALCULATE INTERACTIONS *
1513 **************************/
1515 if (gmx_mm_any_lt(rsq10,rcutoff2))
1518 r10 = _mm_mul_ps(rsq10,rinv10);
1519 r10 = _mm_andnot_ps(dummy_mask,r10);
1521 /* Compute parameters for interactions between i and j atoms */
1522 qq10 = _mm_mul_ps(iq1,jq0);
1524 /* EWALD ELECTROSTATICS */
1526 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1527 ewrt = _mm_mul_ps(r10,ewtabscale);
1528 ewitab = _mm_cvttps_epi32(ewrt);
1529 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1530 ewitab = _mm_slli_epi32(ewitab,2);
1531 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1532 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1533 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1534 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1535 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1536 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1537 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1538 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
1539 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1541 d = _mm_sub_ps(r10,rswitch);
1542 d = _mm_max_ps(d,_mm_setzero_ps());
1543 d2 = _mm_mul_ps(d,d);
1544 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)))))));
1546 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1548 /* Evaluate switch function */
1549 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1550 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1551 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1555 fscal = _mm_and_ps(fscal,cutoff_mask);
1557 fscal = _mm_andnot_ps(dummy_mask,fscal);
1559 /* Calculate temporary vectorial force */
1560 tx = _mm_mul_ps(fscal,dx10);
1561 ty = _mm_mul_ps(fscal,dy10);
1562 tz = _mm_mul_ps(fscal,dz10);
1564 /* Update vectorial force */
1565 fix1 = _mm_add_ps(fix1,tx);
1566 fiy1 = _mm_add_ps(fiy1,ty);
1567 fiz1 = _mm_add_ps(fiz1,tz);
1569 fjx0 = _mm_add_ps(fjx0,tx);
1570 fjy0 = _mm_add_ps(fjy0,ty);
1571 fjz0 = _mm_add_ps(fjz0,tz);
1575 /**************************
1576 * CALCULATE INTERACTIONS *
1577 **************************/
1579 if (gmx_mm_any_lt(rsq20,rcutoff2))
1582 r20 = _mm_mul_ps(rsq20,rinv20);
1583 r20 = _mm_andnot_ps(dummy_mask,r20);
1585 /* Compute parameters for interactions between i and j atoms */
1586 qq20 = _mm_mul_ps(iq2,jq0);
1588 /* EWALD ELECTROSTATICS */
1590 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1591 ewrt = _mm_mul_ps(r20,ewtabscale);
1592 ewitab = _mm_cvttps_epi32(ewrt);
1593 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1594 ewitab = _mm_slli_epi32(ewitab,2);
1595 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1596 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1597 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1598 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1599 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1600 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1601 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1602 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1603 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1605 d = _mm_sub_ps(r20,rswitch);
1606 d = _mm_max_ps(d,_mm_setzero_ps());
1607 d2 = _mm_mul_ps(d,d);
1608 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)))))));
1610 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1612 /* Evaluate switch function */
1613 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1614 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1615 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1619 fscal = _mm_and_ps(fscal,cutoff_mask);
1621 fscal = _mm_andnot_ps(dummy_mask,fscal);
1623 /* Calculate temporary vectorial force */
1624 tx = _mm_mul_ps(fscal,dx20);
1625 ty = _mm_mul_ps(fscal,dy20);
1626 tz = _mm_mul_ps(fscal,dz20);
1628 /* Update vectorial force */
1629 fix2 = _mm_add_ps(fix2,tx);
1630 fiy2 = _mm_add_ps(fiy2,ty);
1631 fiz2 = _mm_add_ps(fiz2,tz);
1633 fjx0 = _mm_add_ps(fjx0,tx);
1634 fjy0 = _mm_add_ps(fjy0,ty);
1635 fjz0 = _mm_add_ps(fjz0,tz);
1639 /**************************
1640 * CALCULATE INTERACTIONS *
1641 **************************/
1643 if (gmx_mm_any_lt(rsq30,rcutoff2))
1646 r30 = _mm_mul_ps(rsq30,rinv30);
1647 r30 = _mm_andnot_ps(dummy_mask,r30);
1649 /* Compute parameters for interactions between i and j atoms */
1650 qq30 = _mm_mul_ps(iq3,jq0);
1652 /* EWALD ELECTROSTATICS */
1654 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1655 ewrt = _mm_mul_ps(r30,ewtabscale);
1656 ewitab = _mm_cvttps_epi32(ewrt);
1657 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1658 ewitab = _mm_slli_epi32(ewitab,2);
1659 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1660 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1661 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1662 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1663 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1664 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1665 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1666 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
1667 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1669 d = _mm_sub_ps(r30,rswitch);
1670 d = _mm_max_ps(d,_mm_setzero_ps());
1671 d2 = _mm_mul_ps(d,d);
1672 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)))))));
1674 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1676 /* Evaluate switch function */
1677 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1678 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
1679 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1683 fscal = _mm_and_ps(fscal,cutoff_mask);
1685 fscal = _mm_andnot_ps(dummy_mask,fscal);
1687 /* Calculate temporary vectorial force */
1688 tx = _mm_mul_ps(fscal,dx30);
1689 ty = _mm_mul_ps(fscal,dy30);
1690 tz = _mm_mul_ps(fscal,dz30);
1692 /* Update vectorial force */
1693 fix3 = _mm_add_ps(fix3,tx);
1694 fiy3 = _mm_add_ps(fiy3,ty);
1695 fiz3 = _mm_add_ps(fiz3,tz);
1697 fjx0 = _mm_add_ps(fjx0,tx);
1698 fjy0 = _mm_add_ps(fjy0,ty);
1699 fjz0 = _mm_add_ps(fjz0,tz);
1703 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1704 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1705 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1706 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1708 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1710 /* Inner loop uses 246 flops */
1713 /* End of innermost loop */
1715 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1716 f+i_coord_offset,fshift+i_shift_offset);
1718 /* Increment number of inner iterations */
1719 inneriter += j_index_end - j_index_start;
1721 /* Outer loop uses 24 flops */
1724 /* Increment number of outer iterations */
1727 /* Update outer/inner flops */
1729 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*246);