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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse2_single.h"
50 #include "kernelutil_x86_sse2_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW3P1_VF_sse2_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LJEwald
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJEw_GeomW3P1_VF_sse2_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
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 velec,felec,velecsum,facel,crf,krf,krf2;
99 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
103 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
107 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
109 __m128 one_half = _mm_set1_ps(0.5);
110 __m128 minus_one = _mm_set1_ps(-1.0);
112 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
114 __m128 dummy_mask,cutoff_mask;
115 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
116 __m128 one = _mm_set1_ps(1.0);
117 __m128 two = _mm_set1_ps(2.0);
123 jindex = nlist->jindex;
125 shiftidx = nlist->shift;
127 shiftvec = fr->shift_vec[0];
128 fshift = fr->fshift[0];
129 facel = _mm_set1_ps(fr->epsfac);
130 charge = mdatoms->chargeA;
131 nvdwtype = fr->ntype;
133 vdwtype = mdatoms->typeA;
134 vdwgridparam = fr->ljpme_c6grid;
135 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
136 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
137 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
139 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
140 ewtab = fr->ic->tabq_coul_FDV0;
141 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
142 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
144 /* Setup water-specific parameters */
145 inr = nlist->iinr[0];
146 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
147 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
148 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
149 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
151 /* Avoid stupid compiler warnings */
152 jnrA = jnrB = jnrC = jnrD = 0;
161 for(iidx=0;iidx<4*DIM;iidx++)
166 /* Start outer loop over neighborlists */
167 for(iidx=0; iidx<nri; iidx++)
169 /* Load shift vector for this list */
170 i_shift_offset = DIM*shiftidx[iidx];
172 /* Load limits for loop over neighbors */
173 j_index_start = jindex[iidx];
174 j_index_end = jindex[iidx+1];
176 /* Get outer coordinate index */
178 i_coord_offset = DIM*inr;
180 /* Load i particle coords and add shift vector */
181 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
182 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
184 fix0 = _mm_setzero_ps();
185 fiy0 = _mm_setzero_ps();
186 fiz0 = _mm_setzero_ps();
187 fix1 = _mm_setzero_ps();
188 fiy1 = _mm_setzero_ps();
189 fiz1 = _mm_setzero_ps();
190 fix2 = _mm_setzero_ps();
191 fiy2 = _mm_setzero_ps();
192 fiz2 = _mm_setzero_ps();
194 /* Reset potential sums */
195 velecsum = _mm_setzero_ps();
196 vvdwsum = _mm_setzero_ps();
198 /* Start inner kernel loop */
199 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
202 /* Get j neighbor index, and coordinate index */
207 j_coord_offsetA = DIM*jnrA;
208 j_coord_offsetB = DIM*jnrB;
209 j_coord_offsetC = DIM*jnrC;
210 j_coord_offsetD = DIM*jnrD;
212 /* load j atom coordinates */
213 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
214 x+j_coord_offsetC,x+j_coord_offsetD,
217 /* Calculate displacement vector */
218 dx00 = _mm_sub_ps(ix0,jx0);
219 dy00 = _mm_sub_ps(iy0,jy0);
220 dz00 = _mm_sub_ps(iz0,jz0);
221 dx10 = _mm_sub_ps(ix1,jx0);
222 dy10 = _mm_sub_ps(iy1,jy0);
223 dz10 = _mm_sub_ps(iz1,jz0);
224 dx20 = _mm_sub_ps(ix2,jx0);
225 dy20 = _mm_sub_ps(iy2,jy0);
226 dz20 = _mm_sub_ps(iz2,jz0);
228 /* Calculate squared distance and things based on it */
229 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
230 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
231 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
233 rinv00 = gmx_mm_invsqrt_ps(rsq00);
234 rinv10 = gmx_mm_invsqrt_ps(rsq10);
235 rinv20 = gmx_mm_invsqrt_ps(rsq20);
237 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
238 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
239 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
241 /* Load parameters for j particles */
242 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
243 charge+jnrC+0,charge+jnrD+0);
244 vdwjidx0A = 2*vdwtype[jnrA+0];
245 vdwjidx0B = 2*vdwtype[jnrB+0];
246 vdwjidx0C = 2*vdwtype[jnrC+0];
247 vdwjidx0D = 2*vdwtype[jnrD+0];
249 fjx0 = _mm_setzero_ps();
250 fjy0 = _mm_setzero_ps();
251 fjz0 = _mm_setzero_ps();
253 /**************************
254 * CALCULATE INTERACTIONS *
255 **************************/
257 r00 = _mm_mul_ps(rsq00,rinv00);
259 /* Compute parameters for interactions between i and j atoms */
260 qq00 = _mm_mul_ps(iq0,jq0);
261 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
262 vdwparam+vdwioffset0+vdwjidx0B,
263 vdwparam+vdwioffset0+vdwjidx0C,
264 vdwparam+vdwioffset0+vdwjidx0D,
266 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
267 vdwgridparam+vdwioffset0+vdwjidx0B,
268 vdwgridparam+vdwioffset0+vdwjidx0C,
269 vdwgridparam+vdwioffset0+vdwjidx0D);
271 /* EWALD ELECTROSTATICS */
273 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
274 ewrt = _mm_mul_ps(r00,ewtabscale);
275 ewitab = _mm_cvttps_epi32(ewrt);
276 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
277 ewitab = _mm_slli_epi32(ewitab,2);
278 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
279 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
280 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
281 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
282 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
283 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
284 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
285 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
286 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
288 /* Analytical LJ-PME */
289 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
290 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
291 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
292 exponent = gmx_simd_exp_r(ewcljrsq);
293 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
294 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
295 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
296 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
297 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
298 vvdw = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth));
299 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
300 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00);
302 /* Update potential sum for this i atom from the interaction with this j atom. */
303 velecsum = _mm_add_ps(velecsum,velec);
304 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
306 fscal = _mm_add_ps(felec,fvdw);
308 /* Calculate temporary vectorial force */
309 tx = _mm_mul_ps(fscal,dx00);
310 ty = _mm_mul_ps(fscal,dy00);
311 tz = _mm_mul_ps(fscal,dz00);
313 /* Update vectorial force */
314 fix0 = _mm_add_ps(fix0,tx);
315 fiy0 = _mm_add_ps(fiy0,ty);
316 fiz0 = _mm_add_ps(fiz0,tz);
318 fjx0 = _mm_add_ps(fjx0,tx);
319 fjy0 = _mm_add_ps(fjy0,ty);
320 fjz0 = _mm_add_ps(fjz0,tz);
322 /**************************
323 * CALCULATE INTERACTIONS *
324 **************************/
326 r10 = _mm_mul_ps(rsq10,rinv10);
328 /* Compute parameters for interactions between i and j atoms */
329 qq10 = _mm_mul_ps(iq1,jq0);
331 /* EWALD ELECTROSTATICS */
333 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
334 ewrt = _mm_mul_ps(r10,ewtabscale);
335 ewitab = _mm_cvttps_epi32(ewrt);
336 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
337 ewitab = _mm_slli_epi32(ewitab,2);
338 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
339 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
340 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
341 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
342 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
343 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
344 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
345 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
346 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
348 /* Update potential sum for this i atom from the interaction with this j atom. */
349 velecsum = _mm_add_ps(velecsum,velec);
353 /* Calculate temporary vectorial force */
354 tx = _mm_mul_ps(fscal,dx10);
355 ty = _mm_mul_ps(fscal,dy10);
356 tz = _mm_mul_ps(fscal,dz10);
358 /* Update vectorial force */
359 fix1 = _mm_add_ps(fix1,tx);
360 fiy1 = _mm_add_ps(fiy1,ty);
361 fiz1 = _mm_add_ps(fiz1,tz);
363 fjx0 = _mm_add_ps(fjx0,tx);
364 fjy0 = _mm_add_ps(fjy0,ty);
365 fjz0 = _mm_add_ps(fjz0,tz);
367 /**************************
368 * CALCULATE INTERACTIONS *
369 **************************/
371 r20 = _mm_mul_ps(rsq20,rinv20);
373 /* Compute parameters for interactions between i and j atoms */
374 qq20 = _mm_mul_ps(iq2,jq0);
376 /* EWALD ELECTROSTATICS */
378 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
379 ewrt = _mm_mul_ps(r20,ewtabscale);
380 ewitab = _mm_cvttps_epi32(ewrt);
381 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
382 ewitab = _mm_slli_epi32(ewitab,2);
383 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
384 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
385 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
386 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
387 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
388 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
389 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
390 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
391 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
393 /* Update potential sum for this i atom from the interaction with this j atom. */
394 velecsum = _mm_add_ps(velecsum,velec);
398 /* Calculate temporary vectorial force */
399 tx = _mm_mul_ps(fscal,dx20);
400 ty = _mm_mul_ps(fscal,dy20);
401 tz = _mm_mul_ps(fscal,dz20);
403 /* Update vectorial force */
404 fix2 = _mm_add_ps(fix2,tx);
405 fiy2 = _mm_add_ps(fiy2,ty);
406 fiz2 = _mm_add_ps(fiz2,tz);
408 fjx0 = _mm_add_ps(fjx0,tx);
409 fjy0 = _mm_add_ps(fjy0,ty);
410 fjz0 = _mm_add_ps(fjz0,tz);
412 fjptrA = f+j_coord_offsetA;
413 fjptrB = f+j_coord_offsetB;
414 fjptrC = f+j_coord_offsetC;
415 fjptrD = f+j_coord_offsetD;
417 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
419 /* Inner loop uses 151 flops */
425 /* Get j neighbor index, and coordinate index */
426 jnrlistA = jjnr[jidx];
427 jnrlistB = jjnr[jidx+1];
428 jnrlistC = jjnr[jidx+2];
429 jnrlistD = jjnr[jidx+3];
430 /* Sign of each element will be negative for non-real atoms.
431 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
432 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
434 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
435 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
436 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
437 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
438 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
439 j_coord_offsetA = DIM*jnrA;
440 j_coord_offsetB = DIM*jnrB;
441 j_coord_offsetC = DIM*jnrC;
442 j_coord_offsetD = DIM*jnrD;
444 /* load j atom coordinates */
445 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
446 x+j_coord_offsetC,x+j_coord_offsetD,
449 /* Calculate displacement vector */
450 dx00 = _mm_sub_ps(ix0,jx0);
451 dy00 = _mm_sub_ps(iy0,jy0);
452 dz00 = _mm_sub_ps(iz0,jz0);
453 dx10 = _mm_sub_ps(ix1,jx0);
454 dy10 = _mm_sub_ps(iy1,jy0);
455 dz10 = _mm_sub_ps(iz1,jz0);
456 dx20 = _mm_sub_ps(ix2,jx0);
457 dy20 = _mm_sub_ps(iy2,jy0);
458 dz20 = _mm_sub_ps(iz2,jz0);
460 /* Calculate squared distance and things based on it */
461 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
462 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
463 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
465 rinv00 = gmx_mm_invsqrt_ps(rsq00);
466 rinv10 = gmx_mm_invsqrt_ps(rsq10);
467 rinv20 = gmx_mm_invsqrt_ps(rsq20);
469 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
470 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
471 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
473 /* Load parameters for j particles */
474 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
475 charge+jnrC+0,charge+jnrD+0);
476 vdwjidx0A = 2*vdwtype[jnrA+0];
477 vdwjidx0B = 2*vdwtype[jnrB+0];
478 vdwjidx0C = 2*vdwtype[jnrC+0];
479 vdwjidx0D = 2*vdwtype[jnrD+0];
481 fjx0 = _mm_setzero_ps();
482 fjy0 = _mm_setzero_ps();
483 fjz0 = _mm_setzero_ps();
485 /**************************
486 * CALCULATE INTERACTIONS *
487 **************************/
489 r00 = _mm_mul_ps(rsq00,rinv00);
490 r00 = _mm_andnot_ps(dummy_mask,r00);
492 /* Compute parameters for interactions between i and j atoms */
493 qq00 = _mm_mul_ps(iq0,jq0);
494 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
495 vdwparam+vdwioffset0+vdwjidx0B,
496 vdwparam+vdwioffset0+vdwjidx0C,
497 vdwparam+vdwioffset0+vdwjidx0D,
499 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
500 vdwgridparam+vdwioffset0+vdwjidx0B,
501 vdwgridparam+vdwioffset0+vdwjidx0C,
502 vdwgridparam+vdwioffset0+vdwjidx0D);
504 /* EWALD ELECTROSTATICS */
506 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
507 ewrt = _mm_mul_ps(r00,ewtabscale);
508 ewitab = _mm_cvttps_epi32(ewrt);
509 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
510 ewitab = _mm_slli_epi32(ewitab,2);
511 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
512 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
513 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
514 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
515 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
516 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
517 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
518 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
519 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
521 /* Analytical LJ-PME */
522 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
523 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
524 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
525 exponent = gmx_simd_exp_r(ewcljrsq);
526 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
527 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
528 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
529 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
530 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
531 vvdw = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth));
532 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
533 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00);
535 /* Update potential sum for this i atom from the interaction with this j atom. */
536 velec = _mm_andnot_ps(dummy_mask,velec);
537 velecsum = _mm_add_ps(velecsum,velec);
538 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
539 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
541 fscal = _mm_add_ps(felec,fvdw);
543 fscal = _mm_andnot_ps(dummy_mask,fscal);
545 /* Calculate temporary vectorial force */
546 tx = _mm_mul_ps(fscal,dx00);
547 ty = _mm_mul_ps(fscal,dy00);
548 tz = _mm_mul_ps(fscal,dz00);
550 /* Update vectorial force */
551 fix0 = _mm_add_ps(fix0,tx);
552 fiy0 = _mm_add_ps(fiy0,ty);
553 fiz0 = _mm_add_ps(fiz0,tz);
555 fjx0 = _mm_add_ps(fjx0,tx);
556 fjy0 = _mm_add_ps(fjy0,ty);
557 fjz0 = _mm_add_ps(fjz0,tz);
559 /**************************
560 * CALCULATE INTERACTIONS *
561 **************************/
563 r10 = _mm_mul_ps(rsq10,rinv10);
564 r10 = _mm_andnot_ps(dummy_mask,r10);
566 /* Compute parameters for interactions between i and j atoms */
567 qq10 = _mm_mul_ps(iq1,jq0);
569 /* EWALD ELECTROSTATICS */
571 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
572 ewrt = _mm_mul_ps(r10,ewtabscale);
573 ewitab = _mm_cvttps_epi32(ewrt);
574 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
575 ewitab = _mm_slli_epi32(ewitab,2);
576 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
577 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
578 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
579 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
580 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
581 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
582 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
583 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
584 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
586 /* Update potential sum for this i atom from the interaction with this j atom. */
587 velec = _mm_andnot_ps(dummy_mask,velec);
588 velecsum = _mm_add_ps(velecsum,velec);
592 fscal = _mm_andnot_ps(dummy_mask,fscal);
594 /* Calculate temporary vectorial force */
595 tx = _mm_mul_ps(fscal,dx10);
596 ty = _mm_mul_ps(fscal,dy10);
597 tz = _mm_mul_ps(fscal,dz10);
599 /* Update vectorial force */
600 fix1 = _mm_add_ps(fix1,tx);
601 fiy1 = _mm_add_ps(fiy1,ty);
602 fiz1 = _mm_add_ps(fiz1,tz);
604 fjx0 = _mm_add_ps(fjx0,tx);
605 fjy0 = _mm_add_ps(fjy0,ty);
606 fjz0 = _mm_add_ps(fjz0,tz);
608 /**************************
609 * CALCULATE INTERACTIONS *
610 **************************/
612 r20 = _mm_mul_ps(rsq20,rinv20);
613 r20 = _mm_andnot_ps(dummy_mask,r20);
615 /* Compute parameters for interactions between i and j atoms */
616 qq20 = _mm_mul_ps(iq2,jq0);
618 /* EWALD ELECTROSTATICS */
620 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
621 ewrt = _mm_mul_ps(r20,ewtabscale);
622 ewitab = _mm_cvttps_epi32(ewrt);
623 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
624 ewitab = _mm_slli_epi32(ewitab,2);
625 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
626 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
627 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
628 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
629 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
630 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
631 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
632 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
633 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
635 /* Update potential sum for this i atom from the interaction with this j atom. */
636 velec = _mm_andnot_ps(dummy_mask,velec);
637 velecsum = _mm_add_ps(velecsum,velec);
641 fscal = _mm_andnot_ps(dummy_mask,fscal);
643 /* Calculate temporary vectorial force */
644 tx = _mm_mul_ps(fscal,dx20);
645 ty = _mm_mul_ps(fscal,dy20);
646 tz = _mm_mul_ps(fscal,dz20);
648 /* Update vectorial force */
649 fix2 = _mm_add_ps(fix2,tx);
650 fiy2 = _mm_add_ps(fiy2,ty);
651 fiz2 = _mm_add_ps(fiz2,tz);
653 fjx0 = _mm_add_ps(fjx0,tx);
654 fjy0 = _mm_add_ps(fjy0,ty);
655 fjz0 = _mm_add_ps(fjz0,tz);
657 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
658 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
659 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
660 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
662 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
664 /* Inner loop uses 154 flops */
667 /* End of innermost loop */
669 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
670 f+i_coord_offset,fshift+i_shift_offset);
673 /* Update potential energies */
674 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
675 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
677 /* Increment number of inner iterations */
678 inneriter += j_index_end - j_index_start;
680 /* Outer loop uses 20 flops */
683 /* Increment number of outer iterations */
686 /* Update outer/inner flops */
688 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*154);
691 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW3P1_F_sse2_single
692 * Electrostatics interaction: Ewald
693 * VdW interaction: LJEwald
694 * Geometry: Water3-Particle
695 * Calculate force/pot: Force
698 nb_kernel_ElecEw_VdwLJEw_GeomW3P1_F_sse2_single
699 (t_nblist * gmx_restrict nlist,
700 rvec * gmx_restrict xx,
701 rvec * gmx_restrict ff,
702 t_forcerec * gmx_restrict fr,
703 t_mdatoms * gmx_restrict mdatoms,
704 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
705 t_nrnb * gmx_restrict nrnb)
707 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
708 * just 0 for non-waters.
709 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
710 * jnr indices corresponding to data put in the four positions in the SIMD register.
712 int i_shift_offset,i_coord_offset,outeriter,inneriter;
713 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
714 int jnrA,jnrB,jnrC,jnrD;
715 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
716 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
717 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
719 real *shiftvec,*fshift,*x,*f;
720 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
722 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
724 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
726 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
728 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
729 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
730 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
731 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
732 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
733 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
734 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
737 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
740 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
741 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
745 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
747 __m128 one_half = _mm_set1_ps(0.5);
748 __m128 minus_one = _mm_set1_ps(-1.0);
750 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
752 __m128 dummy_mask,cutoff_mask;
753 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
754 __m128 one = _mm_set1_ps(1.0);
755 __m128 two = _mm_set1_ps(2.0);
761 jindex = nlist->jindex;
763 shiftidx = nlist->shift;
765 shiftvec = fr->shift_vec[0];
766 fshift = fr->fshift[0];
767 facel = _mm_set1_ps(fr->epsfac);
768 charge = mdatoms->chargeA;
769 nvdwtype = fr->ntype;
771 vdwtype = mdatoms->typeA;
772 vdwgridparam = fr->ljpme_c6grid;
773 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
774 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
775 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
777 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
778 ewtab = fr->ic->tabq_coul_F;
779 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
780 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
782 /* Setup water-specific parameters */
783 inr = nlist->iinr[0];
784 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
785 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
786 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
787 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
789 /* Avoid stupid compiler warnings */
790 jnrA = jnrB = jnrC = jnrD = 0;
799 for(iidx=0;iidx<4*DIM;iidx++)
804 /* Start outer loop over neighborlists */
805 for(iidx=0; iidx<nri; iidx++)
807 /* Load shift vector for this list */
808 i_shift_offset = DIM*shiftidx[iidx];
810 /* Load limits for loop over neighbors */
811 j_index_start = jindex[iidx];
812 j_index_end = jindex[iidx+1];
814 /* Get outer coordinate index */
816 i_coord_offset = DIM*inr;
818 /* Load i particle coords and add shift vector */
819 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
820 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
822 fix0 = _mm_setzero_ps();
823 fiy0 = _mm_setzero_ps();
824 fiz0 = _mm_setzero_ps();
825 fix1 = _mm_setzero_ps();
826 fiy1 = _mm_setzero_ps();
827 fiz1 = _mm_setzero_ps();
828 fix2 = _mm_setzero_ps();
829 fiy2 = _mm_setzero_ps();
830 fiz2 = _mm_setzero_ps();
832 /* Start inner kernel loop */
833 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
836 /* Get j neighbor index, and coordinate index */
841 j_coord_offsetA = DIM*jnrA;
842 j_coord_offsetB = DIM*jnrB;
843 j_coord_offsetC = DIM*jnrC;
844 j_coord_offsetD = DIM*jnrD;
846 /* load j atom coordinates */
847 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
848 x+j_coord_offsetC,x+j_coord_offsetD,
851 /* Calculate displacement vector */
852 dx00 = _mm_sub_ps(ix0,jx0);
853 dy00 = _mm_sub_ps(iy0,jy0);
854 dz00 = _mm_sub_ps(iz0,jz0);
855 dx10 = _mm_sub_ps(ix1,jx0);
856 dy10 = _mm_sub_ps(iy1,jy0);
857 dz10 = _mm_sub_ps(iz1,jz0);
858 dx20 = _mm_sub_ps(ix2,jx0);
859 dy20 = _mm_sub_ps(iy2,jy0);
860 dz20 = _mm_sub_ps(iz2,jz0);
862 /* Calculate squared distance and things based on it */
863 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
864 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
865 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
867 rinv00 = gmx_mm_invsqrt_ps(rsq00);
868 rinv10 = gmx_mm_invsqrt_ps(rsq10);
869 rinv20 = gmx_mm_invsqrt_ps(rsq20);
871 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
872 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
873 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
875 /* Load parameters for j particles */
876 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
877 charge+jnrC+0,charge+jnrD+0);
878 vdwjidx0A = 2*vdwtype[jnrA+0];
879 vdwjidx0B = 2*vdwtype[jnrB+0];
880 vdwjidx0C = 2*vdwtype[jnrC+0];
881 vdwjidx0D = 2*vdwtype[jnrD+0];
883 fjx0 = _mm_setzero_ps();
884 fjy0 = _mm_setzero_ps();
885 fjz0 = _mm_setzero_ps();
887 /**************************
888 * CALCULATE INTERACTIONS *
889 **************************/
891 r00 = _mm_mul_ps(rsq00,rinv00);
893 /* Compute parameters for interactions between i and j atoms */
894 qq00 = _mm_mul_ps(iq0,jq0);
895 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
896 vdwparam+vdwioffset0+vdwjidx0B,
897 vdwparam+vdwioffset0+vdwjidx0C,
898 vdwparam+vdwioffset0+vdwjidx0D,
900 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
901 vdwgridparam+vdwioffset0+vdwjidx0B,
902 vdwgridparam+vdwioffset0+vdwjidx0C,
903 vdwgridparam+vdwioffset0+vdwjidx0D);
905 /* EWALD ELECTROSTATICS */
907 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
908 ewrt = _mm_mul_ps(r00,ewtabscale);
909 ewitab = _mm_cvttps_epi32(ewrt);
910 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
911 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
912 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
914 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
915 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
917 /* Analytical LJ-PME */
918 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
919 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
920 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
921 exponent = gmx_simd_exp_r(ewcljrsq);
922 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
923 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
924 /* f6A = 6 * C6grid * (1 - poly) */
925 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
926 /* f6B = C6grid * exponent * beta^6 */
927 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
928 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
929 fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
931 fscal = _mm_add_ps(felec,fvdw);
933 /* Calculate temporary vectorial force */
934 tx = _mm_mul_ps(fscal,dx00);
935 ty = _mm_mul_ps(fscal,dy00);
936 tz = _mm_mul_ps(fscal,dz00);
938 /* Update vectorial force */
939 fix0 = _mm_add_ps(fix0,tx);
940 fiy0 = _mm_add_ps(fiy0,ty);
941 fiz0 = _mm_add_ps(fiz0,tz);
943 fjx0 = _mm_add_ps(fjx0,tx);
944 fjy0 = _mm_add_ps(fjy0,ty);
945 fjz0 = _mm_add_ps(fjz0,tz);
947 /**************************
948 * CALCULATE INTERACTIONS *
949 **************************/
951 r10 = _mm_mul_ps(rsq10,rinv10);
953 /* Compute parameters for interactions between i and j atoms */
954 qq10 = _mm_mul_ps(iq1,jq0);
956 /* EWALD ELECTROSTATICS */
958 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
959 ewrt = _mm_mul_ps(r10,ewtabscale);
960 ewitab = _mm_cvttps_epi32(ewrt);
961 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
962 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
963 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
965 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
966 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
970 /* Calculate temporary vectorial force */
971 tx = _mm_mul_ps(fscal,dx10);
972 ty = _mm_mul_ps(fscal,dy10);
973 tz = _mm_mul_ps(fscal,dz10);
975 /* Update vectorial force */
976 fix1 = _mm_add_ps(fix1,tx);
977 fiy1 = _mm_add_ps(fiy1,ty);
978 fiz1 = _mm_add_ps(fiz1,tz);
980 fjx0 = _mm_add_ps(fjx0,tx);
981 fjy0 = _mm_add_ps(fjy0,ty);
982 fjz0 = _mm_add_ps(fjz0,tz);
984 /**************************
985 * CALCULATE INTERACTIONS *
986 **************************/
988 r20 = _mm_mul_ps(rsq20,rinv20);
990 /* Compute parameters for interactions between i and j atoms */
991 qq20 = _mm_mul_ps(iq2,jq0);
993 /* EWALD ELECTROSTATICS */
995 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
996 ewrt = _mm_mul_ps(r20,ewtabscale);
997 ewitab = _mm_cvttps_epi32(ewrt);
998 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
999 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1000 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1002 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1003 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1007 /* Calculate temporary vectorial force */
1008 tx = _mm_mul_ps(fscal,dx20);
1009 ty = _mm_mul_ps(fscal,dy20);
1010 tz = _mm_mul_ps(fscal,dz20);
1012 /* Update vectorial force */
1013 fix2 = _mm_add_ps(fix2,tx);
1014 fiy2 = _mm_add_ps(fiy2,ty);
1015 fiz2 = _mm_add_ps(fiz2,tz);
1017 fjx0 = _mm_add_ps(fjx0,tx);
1018 fjy0 = _mm_add_ps(fjy0,ty);
1019 fjz0 = _mm_add_ps(fjz0,tz);
1021 fjptrA = f+j_coord_offsetA;
1022 fjptrB = f+j_coord_offsetB;
1023 fjptrC = f+j_coord_offsetC;
1024 fjptrD = f+j_coord_offsetD;
1026 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1028 /* Inner loop uses 131 flops */
1031 if(jidx<j_index_end)
1034 /* Get j neighbor index, and coordinate index */
1035 jnrlistA = jjnr[jidx];
1036 jnrlistB = jjnr[jidx+1];
1037 jnrlistC = jjnr[jidx+2];
1038 jnrlistD = jjnr[jidx+3];
1039 /* Sign of each element will be negative for non-real atoms.
1040 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1041 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1043 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1044 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1045 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1046 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1047 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1048 j_coord_offsetA = DIM*jnrA;
1049 j_coord_offsetB = DIM*jnrB;
1050 j_coord_offsetC = DIM*jnrC;
1051 j_coord_offsetD = DIM*jnrD;
1053 /* load j atom coordinates */
1054 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1055 x+j_coord_offsetC,x+j_coord_offsetD,
1058 /* Calculate displacement vector */
1059 dx00 = _mm_sub_ps(ix0,jx0);
1060 dy00 = _mm_sub_ps(iy0,jy0);
1061 dz00 = _mm_sub_ps(iz0,jz0);
1062 dx10 = _mm_sub_ps(ix1,jx0);
1063 dy10 = _mm_sub_ps(iy1,jy0);
1064 dz10 = _mm_sub_ps(iz1,jz0);
1065 dx20 = _mm_sub_ps(ix2,jx0);
1066 dy20 = _mm_sub_ps(iy2,jy0);
1067 dz20 = _mm_sub_ps(iz2,jz0);
1069 /* Calculate squared distance and things based on it */
1070 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1071 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1072 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1074 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1075 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1076 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1078 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1079 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1080 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1082 /* Load parameters for j particles */
1083 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1084 charge+jnrC+0,charge+jnrD+0);
1085 vdwjidx0A = 2*vdwtype[jnrA+0];
1086 vdwjidx0B = 2*vdwtype[jnrB+0];
1087 vdwjidx0C = 2*vdwtype[jnrC+0];
1088 vdwjidx0D = 2*vdwtype[jnrD+0];
1090 fjx0 = _mm_setzero_ps();
1091 fjy0 = _mm_setzero_ps();
1092 fjz0 = _mm_setzero_ps();
1094 /**************************
1095 * CALCULATE INTERACTIONS *
1096 **************************/
1098 r00 = _mm_mul_ps(rsq00,rinv00);
1099 r00 = _mm_andnot_ps(dummy_mask,r00);
1101 /* Compute parameters for interactions between i and j atoms */
1102 qq00 = _mm_mul_ps(iq0,jq0);
1103 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1104 vdwparam+vdwioffset0+vdwjidx0B,
1105 vdwparam+vdwioffset0+vdwjidx0C,
1106 vdwparam+vdwioffset0+vdwjidx0D,
1108 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
1109 vdwgridparam+vdwioffset0+vdwjidx0B,
1110 vdwgridparam+vdwioffset0+vdwjidx0C,
1111 vdwgridparam+vdwioffset0+vdwjidx0D);
1113 /* EWALD ELECTROSTATICS */
1115 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1116 ewrt = _mm_mul_ps(r00,ewtabscale);
1117 ewitab = _mm_cvttps_epi32(ewrt);
1118 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1119 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1120 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1122 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1123 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1125 /* Analytical LJ-PME */
1126 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1127 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
1128 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1129 exponent = gmx_simd_exp_r(ewcljrsq);
1130 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1131 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1132 /* f6A = 6 * C6grid * (1 - poly) */
1133 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1134 /* f6B = C6grid * exponent * beta^6 */
1135 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1136 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1137 fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1139 fscal = _mm_add_ps(felec,fvdw);
1141 fscal = _mm_andnot_ps(dummy_mask,fscal);
1143 /* Calculate temporary vectorial force */
1144 tx = _mm_mul_ps(fscal,dx00);
1145 ty = _mm_mul_ps(fscal,dy00);
1146 tz = _mm_mul_ps(fscal,dz00);
1148 /* Update vectorial force */
1149 fix0 = _mm_add_ps(fix0,tx);
1150 fiy0 = _mm_add_ps(fiy0,ty);
1151 fiz0 = _mm_add_ps(fiz0,tz);
1153 fjx0 = _mm_add_ps(fjx0,tx);
1154 fjy0 = _mm_add_ps(fjy0,ty);
1155 fjz0 = _mm_add_ps(fjz0,tz);
1157 /**************************
1158 * CALCULATE INTERACTIONS *
1159 **************************/
1161 r10 = _mm_mul_ps(rsq10,rinv10);
1162 r10 = _mm_andnot_ps(dummy_mask,r10);
1164 /* Compute parameters for interactions between i and j atoms */
1165 qq10 = _mm_mul_ps(iq1,jq0);
1167 /* EWALD ELECTROSTATICS */
1169 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1170 ewrt = _mm_mul_ps(r10,ewtabscale);
1171 ewitab = _mm_cvttps_epi32(ewrt);
1172 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1173 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1174 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1176 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1177 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1181 fscal = _mm_andnot_ps(dummy_mask,fscal);
1183 /* Calculate temporary vectorial force */
1184 tx = _mm_mul_ps(fscal,dx10);
1185 ty = _mm_mul_ps(fscal,dy10);
1186 tz = _mm_mul_ps(fscal,dz10);
1188 /* Update vectorial force */
1189 fix1 = _mm_add_ps(fix1,tx);
1190 fiy1 = _mm_add_ps(fiy1,ty);
1191 fiz1 = _mm_add_ps(fiz1,tz);
1193 fjx0 = _mm_add_ps(fjx0,tx);
1194 fjy0 = _mm_add_ps(fjy0,ty);
1195 fjz0 = _mm_add_ps(fjz0,tz);
1197 /**************************
1198 * CALCULATE INTERACTIONS *
1199 **************************/
1201 r20 = _mm_mul_ps(rsq20,rinv20);
1202 r20 = _mm_andnot_ps(dummy_mask,r20);
1204 /* Compute parameters for interactions between i and j atoms */
1205 qq20 = _mm_mul_ps(iq2,jq0);
1207 /* EWALD ELECTROSTATICS */
1209 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1210 ewrt = _mm_mul_ps(r20,ewtabscale);
1211 ewitab = _mm_cvttps_epi32(ewrt);
1212 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1213 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1214 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1216 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1217 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1221 fscal = _mm_andnot_ps(dummy_mask,fscal);
1223 /* Calculate temporary vectorial force */
1224 tx = _mm_mul_ps(fscal,dx20);
1225 ty = _mm_mul_ps(fscal,dy20);
1226 tz = _mm_mul_ps(fscal,dz20);
1228 /* Update vectorial force */
1229 fix2 = _mm_add_ps(fix2,tx);
1230 fiy2 = _mm_add_ps(fiy2,ty);
1231 fiz2 = _mm_add_ps(fiz2,tz);
1233 fjx0 = _mm_add_ps(fjx0,tx);
1234 fjy0 = _mm_add_ps(fjy0,ty);
1235 fjz0 = _mm_add_ps(fjz0,tz);
1237 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1238 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1239 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1240 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1242 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1244 /* Inner loop uses 134 flops */
1247 /* End of innermost loop */
1249 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1250 f+i_coord_offset,fshift+i_shift_offset);
1252 /* Increment number of inner iterations */
1253 inneriter += j_index_end - j_index_start;
1255 /* Outer loop uses 18 flops */
1258 /* Increment number of outer iterations */
1261 /* Update outer/inner flops */
1263 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*134);