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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_sse2_single.h"
50 #include "kernelutil_x86_sse2_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW3W3_VF_sse2_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwNone_GeomW3W3_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 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
94 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
95 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
96 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
97 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
98 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
99 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
100 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
101 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
102 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
103 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
104 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
105 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
106 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
109 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
111 __m128 dummy_mask,cutoff_mask;
112 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
113 __m128 one = _mm_set1_ps(1.0);
114 __m128 two = _mm_set1_ps(2.0);
120 jindex = nlist->jindex;
122 shiftidx = nlist->shift;
124 shiftvec = fr->shift_vec[0];
125 fshift = fr->fshift[0];
126 facel = _mm_set1_ps(fr->epsfac);
127 charge = mdatoms->chargeA;
129 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
130 ewtab = fr->ic->tabq_coul_FDV0;
131 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
132 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
134 /* Setup water-specific parameters */
135 inr = nlist->iinr[0];
136 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
137 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
138 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
140 jq0 = _mm_set1_ps(charge[inr+0]);
141 jq1 = _mm_set1_ps(charge[inr+1]);
142 jq2 = _mm_set1_ps(charge[inr+2]);
143 qq00 = _mm_mul_ps(iq0,jq0);
144 qq01 = _mm_mul_ps(iq0,jq1);
145 qq02 = _mm_mul_ps(iq0,jq2);
146 qq10 = _mm_mul_ps(iq1,jq0);
147 qq11 = _mm_mul_ps(iq1,jq1);
148 qq12 = _mm_mul_ps(iq1,jq2);
149 qq20 = _mm_mul_ps(iq2,jq0);
150 qq21 = _mm_mul_ps(iq2,jq1);
151 qq22 = _mm_mul_ps(iq2,jq2);
153 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
154 rcutoff_scalar = fr->rcoulomb;
155 rcutoff = _mm_set1_ps(rcutoff_scalar);
156 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
158 /* Avoid stupid compiler warnings */
159 jnrA = jnrB = jnrC = jnrD = 0;
168 for(iidx=0;iidx<4*DIM;iidx++)
173 /* Start outer loop over neighborlists */
174 for(iidx=0; iidx<nri; iidx++)
176 /* Load shift vector for this list */
177 i_shift_offset = DIM*shiftidx[iidx];
179 /* Load limits for loop over neighbors */
180 j_index_start = jindex[iidx];
181 j_index_end = jindex[iidx+1];
183 /* Get outer coordinate index */
185 i_coord_offset = DIM*inr;
187 /* Load i particle coords and add shift vector */
188 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
189 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
191 fix0 = _mm_setzero_ps();
192 fiy0 = _mm_setzero_ps();
193 fiz0 = _mm_setzero_ps();
194 fix1 = _mm_setzero_ps();
195 fiy1 = _mm_setzero_ps();
196 fiz1 = _mm_setzero_ps();
197 fix2 = _mm_setzero_ps();
198 fiy2 = _mm_setzero_ps();
199 fiz2 = _mm_setzero_ps();
201 /* Reset potential sums */
202 velecsum = _mm_setzero_ps();
204 /* Start inner kernel loop */
205 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
208 /* Get j neighbor index, and coordinate index */
213 j_coord_offsetA = DIM*jnrA;
214 j_coord_offsetB = DIM*jnrB;
215 j_coord_offsetC = DIM*jnrC;
216 j_coord_offsetD = DIM*jnrD;
218 /* load j atom coordinates */
219 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
220 x+j_coord_offsetC,x+j_coord_offsetD,
221 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
223 /* Calculate displacement vector */
224 dx00 = _mm_sub_ps(ix0,jx0);
225 dy00 = _mm_sub_ps(iy0,jy0);
226 dz00 = _mm_sub_ps(iz0,jz0);
227 dx01 = _mm_sub_ps(ix0,jx1);
228 dy01 = _mm_sub_ps(iy0,jy1);
229 dz01 = _mm_sub_ps(iz0,jz1);
230 dx02 = _mm_sub_ps(ix0,jx2);
231 dy02 = _mm_sub_ps(iy0,jy2);
232 dz02 = _mm_sub_ps(iz0,jz2);
233 dx10 = _mm_sub_ps(ix1,jx0);
234 dy10 = _mm_sub_ps(iy1,jy0);
235 dz10 = _mm_sub_ps(iz1,jz0);
236 dx11 = _mm_sub_ps(ix1,jx1);
237 dy11 = _mm_sub_ps(iy1,jy1);
238 dz11 = _mm_sub_ps(iz1,jz1);
239 dx12 = _mm_sub_ps(ix1,jx2);
240 dy12 = _mm_sub_ps(iy1,jy2);
241 dz12 = _mm_sub_ps(iz1,jz2);
242 dx20 = _mm_sub_ps(ix2,jx0);
243 dy20 = _mm_sub_ps(iy2,jy0);
244 dz20 = _mm_sub_ps(iz2,jz0);
245 dx21 = _mm_sub_ps(ix2,jx1);
246 dy21 = _mm_sub_ps(iy2,jy1);
247 dz21 = _mm_sub_ps(iz2,jz1);
248 dx22 = _mm_sub_ps(ix2,jx2);
249 dy22 = _mm_sub_ps(iy2,jy2);
250 dz22 = _mm_sub_ps(iz2,jz2);
252 /* Calculate squared distance and things based on it */
253 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
254 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
255 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
256 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
257 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
258 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
259 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
260 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
261 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
263 rinv00 = gmx_mm_invsqrt_ps(rsq00);
264 rinv01 = gmx_mm_invsqrt_ps(rsq01);
265 rinv02 = gmx_mm_invsqrt_ps(rsq02);
266 rinv10 = gmx_mm_invsqrt_ps(rsq10);
267 rinv11 = gmx_mm_invsqrt_ps(rsq11);
268 rinv12 = gmx_mm_invsqrt_ps(rsq12);
269 rinv20 = gmx_mm_invsqrt_ps(rsq20);
270 rinv21 = gmx_mm_invsqrt_ps(rsq21);
271 rinv22 = gmx_mm_invsqrt_ps(rsq22);
273 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
274 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
275 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
276 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
277 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
278 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
279 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
280 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
281 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
283 fjx0 = _mm_setzero_ps();
284 fjy0 = _mm_setzero_ps();
285 fjz0 = _mm_setzero_ps();
286 fjx1 = _mm_setzero_ps();
287 fjy1 = _mm_setzero_ps();
288 fjz1 = _mm_setzero_ps();
289 fjx2 = _mm_setzero_ps();
290 fjy2 = _mm_setzero_ps();
291 fjz2 = _mm_setzero_ps();
293 /**************************
294 * CALCULATE INTERACTIONS *
295 **************************/
297 if (gmx_mm_any_lt(rsq00,rcutoff2))
300 r00 = _mm_mul_ps(rsq00,rinv00);
302 /* EWALD ELECTROSTATICS */
304 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
305 ewrt = _mm_mul_ps(r00,ewtabscale);
306 ewitab = _mm_cvttps_epi32(ewrt);
307 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
308 ewitab = _mm_slli_epi32(ewitab,2);
309 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
310 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
311 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
312 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
313 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
314 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
315 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
316 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
317 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
319 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
321 /* Update potential sum for this i atom from the interaction with this j atom. */
322 velec = _mm_and_ps(velec,cutoff_mask);
323 velecsum = _mm_add_ps(velecsum,velec);
327 fscal = _mm_and_ps(fscal,cutoff_mask);
329 /* Calculate temporary vectorial force */
330 tx = _mm_mul_ps(fscal,dx00);
331 ty = _mm_mul_ps(fscal,dy00);
332 tz = _mm_mul_ps(fscal,dz00);
334 /* Update vectorial force */
335 fix0 = _mm_add_ps(fix0,tx);
336 fiy0 = _mm_add_ps(fiy0,ty);
337 fiz0 = _mm_add_ps(fiz0,tz);
339 fjx0 = _mm_add_ps(fjx0,tx);
340 fjy0 = _mm_add_ps(fjy0,ty);
341 fjz0 = _mm_add_ps(fjz0,tz);
345 /**************************
346 * CALCULATE INTERACTIONS *
347 **************************/
349 if (gmx_mm_any_lt(rsq01,rcutoff2))
352 r01 = _mm_mul_ps(rsq01,rinv01);
354 /* EWALD ELECTROSTATICS */
356 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
357 ewrt = _mm_mul_ps(r01,ewtabscale);
358 ewitab = _mm_cvttps_epi32(ewrt);
359 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
360 ewitab = _mm_slli_epi32(ewitab,2);
361 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
362 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
363 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
364 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
365 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
366 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
367 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
368 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_sub_ps(rinv01,sh_ewald),velec));
369 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
371 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
373 /* Update potential sum for this i atom from the interaction with this j atom. */
374 velec = _mm_and_ps(velec,cutoff_mask);
375 velecsum = _mm_add_ps(velecsum,velec);
379 fscal = _mm_and_ps(fscal,cutoff_mask);
381 /* Calculate temporary vectorial force */
382 tx = _mm_mul_ps(fscal,dx01);
383 ty = _mm_mul_ps(fscal,dy01);
384 tz = _mm_mul_ps(fscal,dz01);
386 /* Update vectorial force */
387 fix0 = _mm_add_ps(fix0,tx);
388 fiy0 = _mm_add_ps(fiy0,ty);
389 fiz0 = _mm_add_ps(fiz0,tz);
391 fjx1 = _mm_add_ps(fjx1,tx);
392 fjy1 = _mm_add_ps(fjy1,ty);
393 fjz1 = _mm_add_ps(fjz1,tz);
397 /**************************
398 * CALCULATE INTERACTIONS *
399 **************************/
401 if (gmx_mm_any_lt(rsq02,rcutoff2))
404 r02 = _mm_mul_ps(rsq02,rinv02);
406 /* EWALD ELECTROSTATICS */
408 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
409 ewrt = _mm_mul_ps(r02,ewtabscale);
410 ewitab = _mm_cvttps_epi32(ewrt);
411 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
412 ewitab = _mm_slli_epi32(ewitab,2);
413 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
414 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
415 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
416 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
417 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
418 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
419 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
420 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_sub_ps(rinv02,sh_ewald),velec));
421 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
423 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
425 /* Update potential sum for this i atom from the interaction with this j atom. */
426 velec = _mm_and_ps(velec,cutoff_mask);
427 velecsum = _mm_add_ps(velecsum,velec);
431 fscal = _mm_and_ps(fscal,cutoff_mask);
433 /* Calculate temporary vectorial force */
434 tx = _mm_mul_ps(fscal,dx02);
435 ty = _mm_mul_ps(fscal,dy02);
436 tz = _mm_mul_ps(fscal,dz02);
438 /* Update vectorial force */
439 fix0 = _mm_add_ps(fix0,tx);
440 fiy0 = _mm_add_ps(fiy0,ty);
441 fiz0 = _mm_add_ps(fiz0,tz);
443 fjx2 = _mm_add_ps(fjx2,tx);
444 fjy2 = _mm_add_ps(fjy2,ty);
445 fjz2 = _mm_add_ps(fjz2,tz);
449 /**************************
450 * CALCULATE INTERACTIONS *
451 **************************/
453 if (gmx_mm_any_lt(rsq10,rcutoff2))
456 r10 = _mm_mul_ps(rsq10,rinv10);
458 /* EWALD ELECTROSTATICS */
460 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
461 ewrt = _mm_mul_ps(r10,ewtabscale);
462 ewitab = _mm_cvttps_epi32(ewrt);
463 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
464 ewitab = _mm_slli_epi32(ewitab,2);
465 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
466 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
467 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
468 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
469 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
470 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
471 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
472 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
473 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
475 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 velec = _mm_and_ps(velec,cutoff_mask);
479 velecsum = _mm_add_ps(velecsum,velec);
483 fscal = _mm_and_ps(fscal,cutoff_mask);
485 /* Calculate temporary vectorial force */
486 tx = _mm_mul_ps(fscal,dx10);
487 ty = _mm_mul_ps(fscal,dy10);
488 tz = _mm_mul_ps(fscal,dz10);
490 /* Update vectorial force */
491 fix1 = _mm_add_ps(fix1,tx);
492 fiy1 = _mm_add_ps(fiy1,ty);
493 fiz1 = _mm_add_ps(fiz1,tz);
495 fjx0 = _mm_add_ps(fjx0,tx);
496 fjy0 = _mm_add_ps(fjy0,ty);
497 fjz0 = _mm_add_ps(fjz0,tz);
501 /**************************
502 * CALCULATE INTERACTIONS *
503 **************************/
505 if (gmx_mm_any_lt(rsq11,rcutoff2))
508 r11 = _mm_mul_ps(rsq11,rinv11);
510 /* EWALD ELECTROSTATICS */
512 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
513 ewrt = _mm_mul_ps(r11,ewtabscale);
514 ewitab = _mm_cvttps_epi32(ewrt);
515 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
516 ewitab = _mm_slli_epi32(ewitab,2);
517 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
518 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
519 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
520 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
521 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
522 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
523 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
524 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec));
525 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
527 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
529 /* Update potential sum for this i atom from the interaction with this j atom. */
530 velec = _mm_and_ps(velec,cutoff_mask);
531 velecsum = _mm_add_ps(velecsum,velec);
535 fscal = _mm_and_ps(fscal,cutoff_mask);
537 /* Calculate temporary vectorial force */
538 tx = _mm_mul_ps(fscal,dx11);
539 ty = _mm_mul_ps(fscal,dy11);
540 tz = _mm_mul_ps(fscal,dz11);
542 /* Update vectorial force */
543 fix1 = _mm_add_ps(fix1,tx);
544 fiy1 = _mm_add_ps(fiy1,ty);
545 fiz1 = _mm_add_ps(fiz1,tz);
547 fjx1 = _mm_add_ps(fjx1,tx);
548 fjy1 = _mm_add_ps(fjy1,ty);
549 fjz1 = _mm_add_ps(fjz1,tz);
553 /**************************
554 * CALCULATE INTERACTIONS *
555 **************************/
557 if (gmx_mm_any_lt(rsq12,rcutoff2))
560 r12 = _mm_mul_ps(rsq12,rinv12);
562 /* EWALD ELECTROSTATICS */
564 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
565 ewrt = _mm_mul_ps(r12,ewtabscale);
566 ewitab = _mm_cvttps_epi32(ewrt);
567 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
568 ewitab = _mm_slli_epi32(ewitab,2);
569 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
570 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
571 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
572 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
573 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
574 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
575 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
576 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec));
577 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
579 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
581 /* Update potential sum for this i atom from the interaction with this j atom. */
582 velec = _mm_and_ps(velec,cutoff_mask);
583 velecsum = _mm_add_ps(velecsum,velec);
587 fscal = _mm_and_ps(fscal,cutoff_mask);
589 /* Calculate temporary vectorial force */
590 tx = _mm_mul_ps(fscal,dx12);
591 ty = _mm_mul_ps(fscal,dy12);
592 tz = _mm_mul_ps(fscal,dz12);
594 /* Update vectorial force */
595 fix1 = _mm_add_ps(fix1,tx);
596 fiy1 = _mm_add_ps(fiy1,ty);
597 fiz1 = _mm_add_ps(fiz1,tz);
599 fjx2 = _mm_add_ps(fjx2,tx);
600 fjy2 = _mm_add_ps(fjy2,ty);
601 fjz2 = _mm_add_ps(fjz2,tz);
605 /**************************
606 * CALCULATE INTERACTIONS *
607 **************************/
609 if (gmx_mm_any_lt(rsq20,rcutoff2))
612 r20 = _mm_mul_ps(rsq20,rinv20);
614 /* EWALD ELECTROSTATICS */
616 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
617 ewrt = _mm_mul_ps(r20,ewtabscale);
618 ewitab = _mm_cvttps_epi32(ewrt);
619 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
620 ewitab = _mm_slli_epi32(ewitab,2);
621 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
622 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
623 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
624 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
625 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
626 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
627 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
628 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
629 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
631 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
633 /* Update potential sum for this i atom from the interaction with this j atom. */
634 velec = _mm_and_ps(velec,cutoff_mask);
635 velecsum = _mm_add_ps(velecsum,velec);
639 fscal = _mm_and_ps(fscal,cutoff_mask);
641 /* Calculate temporary vectorial force */
642 tx = _mm_mul_ps(fscal,dx20);
643 ty = _mm_mul_ps(fscal,dy20);
644 tz = _mm_mul_ps(fscal,dz20);
646 /* Update vectorial force */
647 fix2 = _mm_add_ps(fix2,tx);
648 fiy2 = _mm_add_ps(fiy2,ty);
649 fiz2 = _mm_add_ps(fiz2,tz);
651 fjx0 = _mm_add_ps(fjx0,tx);
652 fjy0 = _mm_add_ps(fjy0,ty);
653 fjz0 = _mm_add_ps(fjz0,tz);
657 /**************************
658 * CALCULATE INTERACTIONS *
659 **************************/
661 if (gmx_mm_any_lt(rsq21,rcutoff2))
664 r21 = _mm_mul_ps(rsq21,rinv21);
666 /* EWALD ELECTROSTATICS */
668 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
669 ewrt = _mm_mul_ps(r21,ewtabscale);
670 ewitab = _mm_cvttps_epi32(ewrt);
671 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
672 ewitab = _mm_slli_epi32(ewitab,2);
673 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
674 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
675 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
676 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
677 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
678 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
679 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
680 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec));
681 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
683 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
685 /* Update potential sum for this i atom from the interaction with this j atom. */
686 velec = _mm_and_ps(velec,cutoff_mask);
687 velecsum = _mm_add_ps(velecsum,velec);
691 fscal = _mm_and_ps(fscal,cutoff_mask);
693 /* Calculate temporary vectorial force */
694 tx = _mm_mul_ps(fscal,dx21);
695 ty = _mm_mul_ps(fscal,dy21);
696 tz = _mm_mul_ps(fscal,dz21);
698 /* Update vectorial force */
699 fix2 = _mm_add_ps(fix2,tx);
700 fiy2 = _mm_add_ps(fiy2,ty);
701 fiz2 = _mm_add_ps(fiz2,tz);
703 fjx1 = _mm_add_ps(fjx1,tx);
704 fjy1 = _mm_add_ps(fjy1,ty);
705 fjz1 = _mm_add_ps(fjz1,tz);
709 /**************************
710 * CALCULATE INTERACTIONS *
711 **************************/
713 if (gmx_mm_any_lt(rsq22,rcutoff2))
716 r22 = _mm_mul_ps(rsq22,rinv22);
718 /* EWALD ELECTROSTATICS */
720 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
721 ewrt = _mm_mul_ps(r22,ewtabscale);
722 ewitab = _mm_cvttps_epi32(ewrt);
723 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
724 ewitab = _mm_slli_epi32(ewitab,2);
725 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
726 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
727 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
728 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
729 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
730 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
731 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
732 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec));
733 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
735 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
737 /* Update potential sum for this i atom from the interaction with this j atom. */
738 velec = _mm_and_ps(velec,cutoff_mask);
739 velecsum = _mm_add_ps(velecsum,velec);
743 fscal = _mm_and_ps(fscal,cutoff_mask);
745 /* Calculate temporary vectorial force */
746 tx = _mm_mul_ps(fscal,dx22);
747 ty = _mm_mul_ps(fscal,dy22);
748 tz = _mm_mul_ps(fscal,dz22);
750 /* Update vectorial force */
751 fix2 = _mm_add_ps(fix2,tx);
752 fiy2 = _mm_add_ps(fiy2,ty);
753 fiz2 = _mm_add_ps(fiz2,tz);
755 fjx2 = _mm_add_ps(fjx2,tx);
756 fjy2 = _mm_add_ps(fjy2,ty);
757 fjz2 = _mm_add_ps(fjz2,tz);
761 fjptrA = f+j_coord_offsetA;
762 fjptrB = f+j_coord_offsetB;
763 fjptrC = f+j_coord_offsetC;
764 fjptrD = f+j_coord_offsetD;
766 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
767 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
769 /* Inner loop uses 414 flops */
775 /* Get j neighbor index, and coordinate index */
776 jnrlistA = jjnr[jidx];
777 jnrlistB = jjnr[jidx+1];
778 jnrlistC = jjnr[jidx+2];
779 jnrlistD = jjnr[jidx+3];
780 /* Sign of each element will be negative for non-real atoms.
781 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
782 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
784 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
785 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
786 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
787 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
788 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
789 j_coord_offsetA = DIM*jnrA;
790 j_coord_offsetB = DIM*jnrB;
791 j_coord_offsetC = DIM*jnrC;
792 j_coord_offsetD = DIM*jnrD;
794 /* load j atom coordinates */
795 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
796 x+j_coord_offsetC,x+j_coord_offsetD,
797 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
799 /* Calculate displacement vector */
800 dx00 = _mm_sub_ps(ix0,jx0);
801 dy00 = _mm_sub_ps(iy0,jy0);
802 dz00 = _mm_sub_ps(iz0,jz0);
803 dx01 = _mm_sub_ps(ix0,jx1);
804 dy01 = _mm_sub_ps(iy0,jy1);
805 dz01 = _mm_sub_ps(iz0,jz1);
806 dx02 = _mm_sub_ps(ix0,jx2);
807 dy02 = _mm_sub_ps(iy0,jy2);
808 dz02 = _mm_sub_ps(iz0,jz2);
809 dx10 = _mm_sub_ps(ix1,jx0);
810 dy10 = _mm_sub_ps(iy1,jy0);
811 dz10 = _mm_sub_ps(iz1,jz0);
812 dx11 = _mm_sub_ps(ix1,jx1);
813 dy11 = _mm_sub_ps(iy1,jy1);
814 dz11 = _mm_sub_ps(iz1,jz1);
815 dx12 = _mm_sub_ps(ix1,jx2);
816 dy12 = _mm_sub_ps(iy1,jy2);
817 dz12 = _mm_sub_ps(iz1,jz2);
818 dx20 = _mm_sub_ps(ix2,jx0);
819 dy20 = _mm_sub_ps(iy2,jy0);
820 dz20 = _mm_sub_ps(iz2,jz0);
821 dx21 = _mm_sub_ps(ix2,jx1);
822 dy21 = _mm_sub_ps(iy2,jy1);
823 dz21 = _mm_sub_ps(iz2,jz1);
824 dx22 = _mm_sub_ps(ix2,jx2);
825 dy22 = _mm_sub_ps(iy2,jy2);
826 dz22 = _mm_sub_ps(iz2,jz2);
828 /* Calculate squared distance and things based on it */
829 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
830 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
831 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
832 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
833 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
834 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
835 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
836 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
837 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
839 rinv00 = gmx_mm_invsqrt_ps(rsq00);
840 rinv01 = gmx_mm_invsqrt_ps(rsq01);
841 rinv02 = gmx_mm_invsqrt_ps(rsq02);
842 rinv10 = gmx_mm_invsqrt_ps(rsq10);
843 rinv11 = gmx_mm_invsqrt_ps(rsq11);
844 rinv12 = gmx_mm_invsqrt_ps(rsq12);
845 rinv20 = gmx_mm_invsqrt_ps(rsq20);
846 rinv21 = gmx_mm_invsqrt_ps(rsq21);
847 rinv22 = gmx_mm_invsqrt_ps(rsq22);
849 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
850 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
851 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
852 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
853 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
854 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
855 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
856 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
857 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
859 fjx0 = _mm_setzero_ps();
860 fjy0 = _mm_setzero_ps();
861 fjz0 = _mm_setzero_ps();
862 fjx1 = _mm_setzero_ps();
863 fjy1 = _mm_setzero_ps();
864 fjz1 = _mm_setzero_ps();
865 fjx2 = _mm_setzero_ps();
866 fjy2 = _mm_setzero_ps();
867 fjz2 = _mm_setzero_ps();
869 /**************************
870 * CALCULATE INTERACTIONS *
871 **************************/
873 if (gmx_mm_any_lt(rsq00,rcutoff2))
876 r00 = _mm_mul_ps(rsq00,rinv00);
877 r00 = _mm_andnot_ps(dummy_mask,r00);
879 /* EWALD ELECTROSTATICS */
881 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
882 ewrt = _mm_mul_ps(r00,ewtabscale);
883 ewitab = _mm_cvttps_epi32(ewrt);
884 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
885 ewitab = _mm_slli_epi32(ewitab,2);
886 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
887 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
888 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
889 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
890 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
891 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
892 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
893 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
894 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
896 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
898 /* Update potential sum for this i atom from the interaction with this j atom. */
899 velec = _mm_and_ps(velec,cutoff_mask);
900 velec = _mm_andnot_ps(dummy_mask,velec);
901 velecsum = _mm_add_ps(velecsum,velec);
905 fscal = _mm_and_ps(fscal,cutoff_mask);
907 fscal = _mm_andnot_ps(dummy_mask,fscal);
909 /* Calculate temporary vectorial force */
910 tx = _mm_mul_ps(fscal,dx00);
911 ty = _mm_mul_ps(fscal,dy00);
912 tz = _mm_mul_ps(fscal,dz00);
914 /* Update vectorial force */
915 fix0 = _mm_add_ps(fix0,tx);
916 fiy0 = _mm_add_ps(fiy0,ty);
917 fiz0 = _mm_add_ps(fiz0,tz);
919 fjx0 = _mm_add_ps(fjx0,tx);
920 fjy0 = _mm_add_ps(fjy0,ty);
921 fjz0 = _mm_add_ps(fjz0,tz);
925 /**************************
926 * CALCULATE INTERACTIONS *
927 **************************/
929 if (gmx_mm_any_lt(rsq01,rcutoff2))
932 r01 = _mm_mul_ps(rsq01,rinv01);
933 r01 = _mm_andnot_ps(dummy_mask,r01);
935 /* EWALD ELECTROSTATICS */
937 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
938 ewrt = _mm_mul_ps(r01,ewtabscale);
939 ewitab = _mm_cvttps_epi32(ewrt);
940 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
941 ewitab = _mm_slli_epi32(ewitab,2);
942 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
943 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
944 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
945 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
946 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
947 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
948 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
949 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_sub_ps(rinv01,sh_ewald),velec));
950 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
952 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
954 /* Update potential sum for this i atom from the interaction with this j atom. */
955 velec = _mm_and_ps(velec,cutoff_mask);
956 velec = _mm_andnot_ps(dummy_mask,velec);
957 velecsum = _mm_add_ps(velecsum,velec);
961 fscal = _mm_and_ps(fscal,cutoff_mask);
963 fscal = _mm_andnot_ps(dummy_mask,fscal);
965 /* Calculate temporary vectorial force */
966 tx = _mm_mul_ps(fscal,dx01);
967 ty = _mm_mul_ps(fscal,dy01);
968 tz = _mm_mul_ps(fscal,dz01);
970 /* Update vectorial force */
971 fix0 = _mm_add_ps(fix0,tx);
972 fiy0 = _mm_add_ps(fiy0,ty);
973 fiz0 = _mm_add_ps(fiz0,tz);
975 fjx1 = _mm_add_ps(fjx1,tx);
976 fjy1 = _mm_add_ps(fjy1,ty);
977 fjz1 = _mm_add_ps(fjz1,tz);
981 /**************************
982 * CALCULATE INTERACTIONS *
983 **************************/
985 if (gmx_mm_any_lt(rsq02,rcutoff2))
988 r02 = _mm_mul_ps(rsq02,rinv02);
989 r02 = _mm_andnot_ps(dummy_mask,r02);
991 /* EWALD ELECTROSTATICS */
993 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
994 ewrt = _mm_mul_ps(r02,ewtabscale);
995 ewitab = _mm_cvttps_epi32(ewrt);
996 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
997 ewitab = _mm_slli_epi32(ewitab,2);
998 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
999 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1000 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1001 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1002 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1003 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1004 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1005 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_sub_ps(rinv02,sh_ewald),velec));
1006 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
1008 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1010 /* Update potential sum for this i atom from the interaction with this j atom. */
1011 velec = _mm_and_ps(velec,cutoff_mask);
1012 velec = _mm_andnot_ps(dummy_mask,velec);
1013 velecsum = _mm_add_ps(velecsum,velec);
1017 fscal = _mm_and_ps(fscal,cutoff_mask);
1019 fscal = _mm_andnot_ps(dummy_mask,fscal);
1021 /* Calculate temporary vectorial force */
1022 tx = _mm_mul_ps(fscal,dx02);
1023 ty = _mm_mul_ps(fscal,dy02);
1024 tz = _mm_mul_ps(fscal,dz02);
1026 /* Update vectorial force */
1027 fix0 = _mm_add_ps(fix0,tx);
1028 fiy0 = _mm_add_ps(fiy0,ty);
1029 fiz0 = _mm_add_ps(fiz0,tz);
1031 fjx2 = _mm_add_ps(fjx2,tx);
1032 fjy2 = _mm_add_ps(fjy2,ty);
1033 fjz2 = _mm_add_ps(fjz2,tz);
1037 /**************************
1038 * CALCULATE INTERACTIONS *
1039 **************************/
1041 if (gmx_mm_any_lt(rsq10,rcutoff2))
1044 r10 = _mm_mul_ps(rsq10,rinv10);
1045 r10 = _mm_andnot_ps(dummy_mask,r10);
1047 /* EWALD ELECTROSTATICS */
1049 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1050 ewrt = _mm_mul_ps(r10,ewtabscale);
1051 ewitab = _mm_cvttps_epi32(ewrt);
1052 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1053 ewitab = _mm_slli_epi32(ewitab,2);
1054 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1055 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1056 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1057 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1058 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1059 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1060 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1061 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
1062 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1064 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1066 /* Update potential sum for this i atom from the interaction with this j atom. */
1067 velec = _mm_and_ps(velec,cutoff_mask);
1068 velec = _mm_andnot_ps(dummy_mask,velec);
1069 velecsum = _mm_add_ps(velecsum,velec);
1073 fscal = _mm_and_ps(fscal,cutoff_mask);
1075 fscal = _mm_andnot_ps(dummy_mask,fscal);
1077 /* Calculate temporary vectorial force */
1078 tx = _mm_mul_ps(fscal,dx10);
1079 ty = _mm_mul_ps(fscal,dy10);
1080 tz = _mm_mul_ps(fscal,dz10);
1082 /* Update vectorial force */
1083 fix1 = _mm_add_ps(fix1,tx);
1084 fiy1 = _mm_add_ps(fiy1,ty);
1085 fiz1 = _mm_add_ps(fiz1,tz);
1087 fjx0 = _mm_add_ps(fjx0,tx);
1088 fjy0 = _mm_add_ps(fjy0,ty);
1089 fjz0 = _mm_add_ps(fjz0,tz);
1093 /**************************
1094 * CALCULATE INTERACTIONS *
1095 **************************/
1097 if (gmx_mm_any_lt(rsq11,rcutoff2))
1100 r11 = _mm_mul_ps(rsq11,rinv11);
1101 r11 = _mm_andnot_ps(dummy_mask,r11);
1103 /* EWALD ELECTROSTATICS */
1105 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1106 ewrt = _mm_mul_ps(r11,ewtabscale);
1107 ewitab = _mm_cvttps_epi32(ewrt);
1108 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1109 ewitab = _mm_slli_epi32(ewitab,2);
1110 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1111 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1112 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1113 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1114 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1115 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1116 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1117 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec));
1118 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1120 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1122 /* Update potential sum for this i atom from the interaction with this j atom. */
1123 velec = _mm_and_ps(velec,cutoff_mask);
1124 velec = _mm_andnot_ps(dummy_mask,velec);
1125 velecsum = _mm_add_ps(velecsum,velec);
1129 fscal = _mm_and_ps(fscal,cutoff_mask);
1131 fscal = _mm_andnot_ps(dummy_mask,fscal);
1133 /* Calculate temporary vectorial force */
1134 tx = _mm_mul_ps(fscal,dx11);
1135 ty = _mm_mul_ps(fscal,dy11);
1136 tz = _mm_mul_ps(fscal,dz11);
1138 /* Update vectorial force */
1139 fix1 = _mm_add_ps(fix1,tx);
1140 fiy1 = _mm_add_ps(fiy1,ty);
1141 fiz1 = _mm_add_ps(fiz1,tz);
1143 fjx1 = _mm_add_ps(fjx1,tx);
1144 fjy1 = _mm_add_ps(fjy1,ty);
1145 fjz1 = _mm_add_ps(fjz1,tz);
1149 /**************************
1150 * CALCULATE INTERACTIONS *
1151 **************************/
1153 if (gmx_mm_any_lt(rsq12,rcutoff2))
1156 r12 = _mm_mul_ps(rsq12,rinv12);
1157 r12 = _mm_andnot_ps(dummy_mask,r12);
1159 /* EWALD ELECTROSTATICS */
1161 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1162 ewrt = _mm_mul_ps(r12,ewtabscale);
1163 ewitab = _mm_cvttps_epi32(ewrt);
1164 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1165 ewitab = _mm_slli_epi32(ewitab,2);
1166 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1167 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1168 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1169 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1170 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1171 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1172 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1173 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec));
1174 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1176 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1178 /* Update potential sum for this i atom from the interaction with this j atom. */
1179 velec = _mm_and_ps(velec,cutoff_mask);
1180 velec = _mm_andnot_ps(dummy_mask,velec);
1181 velecsum = _mm_add_ps(velecsum,velec);
1185 fscal = _mm_and_ps(fscal,cutoff_mask);
1187 fscal = _mm_andnot_ps(dummy_mask,fscal);
1189 /* Calculate temporary vectorial force */
1190 tx = _mm_mul_ps(fscal,dx12);
1191 ty = _mm_mul_ps(fscal,dy12);
1192 tz = _mm_mul_ps(fscal,dz12);
1194 /* Update vectorial force */
1195 fix1 = _mm_add_ps(fix1,tx);
1196 fiy1 = _mm_add_ps(fiy1,ty);
1197 fiz1 = _mm_add_ps(fiz1,tz);
1199 fjx2 = _mm_add_ps(fjx2,tx);
1200 fjy2 = _mm_add_ps(fjy2,ty);
1201 fjz2 = _mm_add_ps(fjz2,tz);
1205 /**************************
1206 * CALCULATE INTERACTIONS *
1207 **************************/
1209 if (gmx_mm_any_lt(rsq20,rcutoff2))
1212 r20 = _mm_mul_ps(rsq20,rinv20);
1213 r20 = _mm_andnot_ps(dummy_mask,r20);
1215 /* EWALD ELECTROSTATICS */
1217 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1218 ewrt = _mm_mul_ps(r20,ewtabscale);
1219 ewitab = _mm_cvttps_epi32(ewrt);
1220 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1221 ewitab = _mm_slli_epi32(ewitab,2);
1222 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1223 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1224 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1225 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1226 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1227 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1228 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1229 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
1230 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1232 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1234 /* Update potential sum for this i atom from the interaction with this j atom. */
1235 velec = _mm_and_ps(velec,cutoff_mask);
1236 velec = _mm_andnot_ps(dummy_mask,velec);
1237 velecsum = _mm_add_ps(velecsum,velec);
1241 fscal = _mm_and_ps(fscal,cutoff_mask);
1243 fscal = _mm_andnot_ps(dummy_mask,fscal);
1245 /* Calculate temporary vectorial force */
1246 tx = _mm_mul_ps(fscal,dx20);
1247 ty = _mm_mul_ps(fscal,dy20);
1248 tz = _mm_mul_ps(fscal,dz20);
1250 /* Update vectorial force */
1251 fix2 = _mm_add_ps(fix2,tx);
1252 fiy2 = _mm_add_ps(fiy2,ty);
1253 fiz2 = _mm_add_ps(fiz2,tz);
1255 fjx0 = _mm_add_ps(fjx0,tx);
1256 fjy0 = _mm_add_ps(fjy0,ty);
1257 fjz0 = _mm_add_ps(fjz0,tz);
1261 /**************************
1262 * CALCULATE INTERACTIONS *
1263 **************************/
1265 if (gmx_mm_any_lt(rsq21,rcutoff2))
1268 r21 = _mm_mul_ps(rsq21,rinv21);
1269 r21 = _mm_andnot_ps(dummy_mask,r21);
1271 /* EWALD ELECTROSTATICS */
1273 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1274 ewrt = _mm_mul_ps(r21,ewtabscale);
1275 ewitab = _mm_cvttps_epi32(ewrt);
1276 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1277 ewitab = _mm_slli_epi32(ewitab,2);
1278 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1279 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1280 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1281 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1282 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1283 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1284 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1285 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec));
1286 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1288 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1290 /* Update potential sum for this i atom from the interaction with this j atom. */
1291 velec = _mm_and_ps(velec,cutoff_mask);
1292 velec = _mm_andnot_ps(dummy_mask,velec);
1293 velecsum = _mm_add_ps(velecsum,velec);
1297 fscal = _mm_and_ps(fscal,cutoff_mask);
1299 fscal = _mm_andnot_ps(dummy_mask,fscal);
1301 /* Calculate temporary vectorial force */
1302 tx = _mm_mul_ps(fscal,dx21);
1303 ty = _mm_mul_ps(fscal,dy21);
1304 tz = _mm_mul_ps(fscal,dz21);
1306 /* Update vectorial force */
1307 fix2 = _mm_add_ps(fix2,tx);
1308 fiy2 = _mm_add_ps(fiy2,ty);
1309 fiz2 = _mm_add_ps(fiz2,tz);
1311 fjx1 = _mm_add_ps(fjx1,tx);
1312 fjy1 = _mm_add_ps(fjy1,ty);
1313 fjz1 = _mm_add_ps(fjz1,tz);
1317 /**************************
1318 * CALCULATE INTERACTIONS *
1319 **************************/
1321 if (gmx_mm_any_lt(rsq22,rcutoff2))
1324 r22 = _mm_mul_ps(rsq22,rinv22);
1325 r22 = _mm_andnot_ps(dummy_mask,r22);
1327 /* EWALD ELECTROSTATICS */
1329 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1330 ewrt = _mm_mul_ps(r22,ewtabscale);
1331 ewitab = _mm_cvttps_epi32(ewrt);
1332 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1333 ewitab = _mm_slli_epi32(ewitab,2);
1334 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1335 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1336 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1337 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1338 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1339 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1340 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1341 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec));
1342 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1344 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1346 /* Update potential sum for this i atom from the interaction with this j atom. */
1347 velec = _mm_and_ps(velec,cutoff_mask);
1348 velec = _mm_andnot_ps(dummy_mask,velec);
1349 velecsum = _mm_add_ps(velecsum,velec);
1353 fscal = _mm_and_ps(fscal,cutoff_mask);
1355 fscal = _mm_andnot_ps(dummy_mask,fscal);
1357 /* Calculate temporary vectorial force */
1358 tx = _mm_mul_ps(fscal,dx22);
1359 ty = _mm_mul_ps(fscal,dy22);
1360 tz = _mm_mul_ps(fscal,dz22);
1362 /* Update vectorial force */
1363 fix2 = _mm_add_ps(fix2,tx);
1364 fiy2 = _mm_add_ps(fiy2,ty);
1365 fiz2 = _mm_add_ps(fiz2,tz);
1367 fjx2 = _mm_add_ps(fjx2,tx);
1368 fjy2 = _mm_add_ps(fjy2,ty);
1369 fjz2 = _mm_add_ps(fjz2,tz);
1373 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1374 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1375 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1376 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1378 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1379 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1381 /* Inner loop uses 423 flops */
1384 /* End of innermost loop */
1386 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1387 f+i_coord_offset,fshift+i_shift_offset);
1390 /* Update potential energies */
1391 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1393 /* Increment number of inner iterations */
1394 inneriter += j_index_end - j_index_start;
1396 /* Outer loop uses 19 flops */
1399 /* Increment number of outer iterations */
1402 /* Update outer/inner flops */
1404 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*423);
1407 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW3W3_F_sse2_single
1408 * Electrostatics interaction: Ewald
1409 * VdW interaction: None
1410 * Geometry: Water3-Water3
1411 * Calculate force/pot: Force
1414 nb_kernel_ElecEwSh_VdwNone_GeomW3W3_F_sse2_single
1415 (t_nblist * gmx_restrict nlist,
1416 rvec * gmx_restrict xx,
1417 rvec * gmx_restrict ff,
1418 t_forcerec * gmx_restrict fr,
1419 t_mdatoms * gmx_restrict mdatoms,
1420 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1421 t_nrnb * gmx_restrict nrnb)
1423 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1424 * just 0 for non-waters.
1425 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1426 * jnr indices corresponding to data put in the four positions in the SIMD register.
1428 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1429 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1430 int jnrA,jnrB,jnrC,jnrD;
1431 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1432 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1433 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1434 real rcutoff_scalar;
1435 real *shiftvec,*fshift,*x,*f;
1436 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1437 real scratch[4*DIM];
1438 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1440 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1442 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1444 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1445 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1446 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1447 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1448 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1449 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1450 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1451 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1452 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1453 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1454 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1455 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1456 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1457 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1458 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1459 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1460 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1463 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1465 __m128 dummy_mask,cutoff_mask;
1466 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1467 __m128 one = _mm_set1_ps(1.0);
1468 __m128 two = _mm_set1_ps(2.0);
1474 jindex = nlist->jindex;
1476 shiftidx = nlist->shift;
1478 shiftvec = fr->shift_vec[0];
1479 fshift = fr->fshift[0];
1480 facel = _mm_set1_ps(fr->epsfac);
1481 charge = mdatoms->chargeA;
1483 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1484 ewtab = fr->ic->tabq_coul_F;
1485 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1486 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1488 /* Setup water-specific parameters */
1489 inr = nlist->iinr[0];
1490 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1491 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1492 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1494 jq0 = _mm_set1_ps(charge[inr+0]);
1495 jq1 = _mm_set1_ps(charge[inr+1]);
1496 jq2 = _mm_set1_ps(charge[inr+2]);
1497 qq00 = _mm_mul_ps(iq0,jq0);
1498 qq01 = _mm_mul_ps(iq0,jq1);
1499 qq02 = _mm_mul_ps(iq0,jq2);
1500 qq10 = _mm_mul_ps(iq1,jq0);
1501 qq11 = _mm_mul_ps(iq1,jq1);
1502 qq12 = _mm_mul_ps(iq1,jq2);
1503 qq20 = _mm_mul_ps(iq2,jq0);
1504 qq21 = _mm_mul_ps(iq2,jq1);
1505 qq22 = _mm_mul_ps(iq2,jq2);
1507 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1508 rcutoff_scalar = fr->rcoulomb;
1509 rcutoff = _mm_set1_ps(rcutoff_scalar);
1510 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1512 /* Avoid stupid compiler warnings */
1513 jnrA = jnrB = jnrC = jnrD = 0;
1514 j_coord_offsetA = 0;
1515 j_coord_offsetB = 0;
1516 j_coord_offsetC = 0;
1517 j_coord_offsetD = 0;
1522 for(iidx=0;iidx<4*DIM;iidx++)
1524 scratch[iidx] = 0.0;
1527 /* Start outer loop over neighborlists */
1528 for(iidx=0; iidx<nri; iidx++)
1530 /* Load shift vector for this list */
1531 i_shift_offset = DIM*shiftidx[iidx];
1533 /* Load limits for loop over neighbors */
1534 j_index_start = jindex[iidx];
1535 j_index_end = jindex[iidx+1];
1537 /* Get outer coordinate index */
1539 i_coord_offset = DIM*inr;
1541 /* Load i particle coords and add shift vector */
1542 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1543 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1545 fix0 = _mm_setzero_ps();
1546 fiy0 = _mm_setzero_ps();
1547 fiz0 = _mm_setzero_ps();
1548 fix1 = _mm_setzero_ps();
1549 fiy1 = _mm_setzero_ps();
1550 fiz1 = _mm_setzero_ps();
1551 fix2 = _mm_setzero_ps();
1552 fiy2 = _mm_setzero_ps();
1553 fiz2 = _mm_setzero_ps();
1555 /* Start inner kernel loop */
1556 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1559 /* Get j neighbor index, and coordinate index */
1561 jnrB = jjnr[jidx+1];
1562 jnrC = jjnr[jidx+2];
1563 jnrD = jjnr[jidx+3];
1564 j_coord_offsetA = DIM*jnrA;
1565 j_coord_offsetB = DIM*jnrB;
1566 j_coord_offsetC = DIM*jnrC;
1567 j_coord_offsetD = DIM*jnrD;
1569 /* load j atom coordinates */
1570 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1571 x+j_coord_offsetC,x+j_coord_offsetD,
1572 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1574 /* Calculate displacement vector */
1575 dx00 = _mm_sub_ps(ix0,jx0);
1576 dy00 = _mm_sub_ps(iy0,jy0);
1577 dz00 = _mm_sub_ps(iz0,jz0);
1578 dx01 = _mm_sub_ps(ix0,jx1);
1579 dy01 = _mm_sub_ps(iy0,jy1);
1580 dz01 = _mm_sub_ps(iz0,jz1);
1581 dx02 = _mm_sub_ps(ix0,jx2);
1582 dy02 = _mm_sub_ps(iy0,jy2);
1583 dz02 = _mm_sub_ps(iz0,jz2);
1584 dx10 = _mm_sub_ps(ix1,jx0);
1585 dy10 = _mm_sub_ps(iy1,jy0);
1586 dz10 = _mm_sub_ps(iz1,jz0);
1587 dx11 = _mm_sub_ps(ix1,jx1);
1588 dy11 = _mm_sub_ps(iy1,jy1);
1589 dz11 = _mm_sub_ps(iz1,jz1);
1590 dx12 = _mm_sub_ps(ix1,jx2);
1591 dy12 = _mm_sub_ps(iy1,jy2);
1592 dz12 = _mm_sub_ps(iz1,jz2);
1593 dx20 = _mm_sub_ps(ix2,jx0);
1594 dy20 = _mm_sub_ps(iy2,jy0);
1595 dz20 = _mm_sub_ps(iz2,jz0);
1596 dx21 = _mm_sub_ps(ix2,jx1);
1597 dy21 = _mm_sub_ps(iy2,jy1);
1598 dz21 = _mm_sub_ps(iz2,jz1);
1599 dx22 = _mm_sub_ps(ix2,jx2);
1600 dy22 = _mm_sub_ps(iy2,jy2);
1601 dz22 = _mm_sub_ps(iz2,jz2);
1603 /* Calculate squared distance and things based on it */
1604 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1605 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1606 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1607 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1608 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1609 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1610 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1611 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1612 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1614 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1615 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1616 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1617 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1618 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1619 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1620 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1621 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1622 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1624 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1625 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1626 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1627 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1628 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1629 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1630 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1631 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1632 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1634 fjx0 = _mm_setzero_ps();
1635 fjy0 = _mm_setzero_ps();
1636 fjz0 = _mm_setzero_ps();
1637 fjx1 = _mm_setzero_ps();
1638 fjy1 = _mm_setzero_ps();
1639 fjz1 = _mm_setzero_ps();
1640 fjx2 = _mm_setzero_ps();
1641 fjy2 = _mm_setzero_ps();
1642 fjz2 = _mm_setzero_ps();
1644 /**************************
1645 * CALCULATE INTERACTIONS *
1646 **************************/
1648 if (gmx_mm_any_lt(rsq00,rcutoff2))
1651 r00 = _mm_mul_ps(rsq00,rinv00);
1653 /* EWALD ELECTROSTATICS */
1655 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1656 ewrt = _mm_mul_ps(r00,ewtabscale);
1657 ewitab = _mm_cvttps_epi32(ewrt);
1658 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1659 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1660 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1662 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1663 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1665 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1669 fscal = _mm_and_ps(fscal,cutoff_mask);
1671 /* Calculate temporary vectorial force */
1672 tx = _mm_mul_ps(fscal,dx00);
1673 ty = _mm_mul_ps(fscal,dy00);
1674 tz = _mm_mul_ps(fscal,dz00);
1676 /* Update vectorial force */
1677 fix0 = _mm_add_ps(fix0,tx);
1678 fiy0 = _mm_add_ps(fiy0,ty);
1679 fiz0 = _mm_add_ps(fiz0,tz);
1681 fjx0 = _mm_add_ps(fjx0,tx);
1682 fjy0 = _mm_add_ps(fjy0,ty);
1683 fjz0 = _mm_add_ps(fjz0,tz);
1687 /**************************
1688 * CALCULATE INTERACTIONS *
1689 **************************/
1691 if (gmx_mm_any_lt(rsq01,rcutoff2))
1694 r01 = _mm_mul_ps(rsq01,rinv01);
1696 /* EWALD ELECTROSTATICS */
1698 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1699 ewrt = _mm_mul_ps(r01,ewtabscale);
1700 ewitab = _mm_cvttps_epi32(ewrt);
1701 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1702 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1703 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1705 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1706 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
1708 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1712 fscal = _mm_and_ps(fscal,cutoff_mask);
1714 /* Calculate temporary vectorial force */
1715 tx = _mm_mul_ps(fscal,dx01);
1716 ty = _mm_mul_ps(fscal,dy01);
1717 tz = _mm_mul_ps(fscal,dz01);
1719 /* Update vectorial force */
1720 fix0 = _mm_add_ps(fix0,tx);
1721 fiy0 = _mm_add_ps(fiy0,ty);
1722 fiz0 = _mm_add_ps(fiz0,tz);
1724 fjx1 = _mm_add_ps(fjx1,tx);
1725 fjy1 = _mm_add_ps(fjy1,ty);
1726 fjz1 = _mm_add_ps(fjz1,tz);
1730 /**************************
1731 * CALCULATE INTERACTIONS *
1732 **************************/
1734 if (gmx_mm_any_lt(rsq02,rcutoff2))
1737 r02 = _mm_mul_ps(rsq02,rinv02);
1739 /* EWALD ELECTROSTATICS */
1741 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1742 ewrt = _mm_mul_ps(r02,ewtabscale);
1743 ewitab = _mm_cvttps_epi32(ewrt);
1744 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1745 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1746 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1748 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1749 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
1751 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1755 fscal = _mm_and_ps(fscal,cutoff_mask);
1757 /* Calculate temporary vectorial force */
1758 tx = _mm_mul_ps(fscal,dx02);
1759 ty = _mm_mul_ps(fscal,dy02);
1760 tz = _mm_mul_ps(fscal,dz02);
1762 /* Update vectorial force */
1763 fix0 = _mm_add_ps(fix0,tx);
1764 fiy0 = _mm_add_ps(fiy0,ty);
1765 fiz0 = _mm_add_ps(fiz0,tz);
1767 fjx2 = _mm_add_ps(fjx2,tx);
1768 fjy2 = _mm_add_ps(fjy2,ty);
1769 fjz2 = _mm_add_ps(fjz2,tz);
1773 /**************************
1774 * CALCULATE INTERACTIONS *
1775 **************************/
1777 if (gmx_mm_any_lt(rsq10,rcutoff2))
1780 r10 = _mm_mul_ps(rsq10,rinv10);
1782 /* EWALD ELECTROSTATICS */
1784 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1785 ewrt = _mm_mul_ps(r10,ewtabscale);
1786 ewitab = _mm_cvttps_epi32(ewrt);
1787 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1788 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1789 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1791 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1792 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1794 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1798 fscal = _mm_and_ps(fscal,cutoff_mask);
1800 /* Calculate temporary vectorial force */
1801 tx = _mm_mul_ps(fscal,dx10);
1802 ty = _mm_mul_ps(fscal,dy10);
1803 tz = _mm_mul_ps(fscal,dz10);
1805 /* Update vectorial force */
1806 fix1 = _mm_add_ps(fix1,tx);
1807 fiy1 = _mm_add_ps(fiy1,ty);
1808 fiz1 = _mm_add_ps(fiz1,tz);
1810 fjx0 = _mm_add_ps(fjx0,tx);
1811 fjy0 = _mm_add_ps(fjy0,ty);
1812 fjz0 = _mm_add_ps(fjz0,tz);
1816 /**************************
1817 * CALCULATE INTERACTIONS *
1818 **************************/
1820 if (gmx_mm_any_lt(rsq11,rcutoff2))
1823 r11 = _mm_mul_ps(rsq11,rinv11);
1825 /* EWALD ELECTROSTATICS */
1827 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1828 ewrt = _mm_mul_ps(r11,ewtabscale);
1829 ewitab = _mm_cvttps_epi32(ewrt);
1830 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1831 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1832 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1834 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1835 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1837 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1841 fscal = _mm_and_ps(fscal,cutoff_mask);
1843 /* Calculate temporary vectorial force */
1844 tx = _mm_mul_ps(fscal,dx11);
1845 ty = _mm_mul_ps(fscal,dy11);
1846 tz = _mm_mul_ps(fscal,dz11);
1848 /* Update vectorial force */
1849 fix1 = _mm_add_ps(fix1,tx);
1850 fiy1 = _mm_add_ps(fiy1,ty);
1851 fiz1 = _mm_add_ps(fiz1,tz);
1853 fjx1 = _mm_add_ps(fjx1,tx);
1854 fjy1 = _mm_add_ps(fjy1,ty);
1855 fjz1 = _mm_add_ps(fjz1,tz);
1859 /**************************
1860 * CALCULATE INTERACTIONS *
1861 **************************/
1863 if (gmx_mm_any_lt(rsq12,rcutoff2))
1866 r12 = _mm_mul_ps(rsq12,rinv12);
1868 /* EWALD ELECTROSTATICS */
1870 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1871 ewrt = _mm_mul_ps(r12,ewtabscale);
1872 ewitab = _mm_cvttps_epi32(ewrt);
1873 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1874 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1875 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1877 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1878 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1880 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1884 fscal = _mm_and_ps(fscal,cutoff_mask);
1886 /* Calculate temporary vectorial force */
1887 tx = _mm_mul_ps(fscal,dx12);
1888 ty = _mm_mul_ps(fscal,dy12);
1889 tz = _mm_mul_ps(fscal,dz12);
1891 /* Update vectorial force */
1892 fix1 = _mm_add_ps(fix1,tx);
1893 fiy1 = _mm_add_ps(fiy1,ty);
1894 fiz1 = _mm_add_ps(fiz1,tz);
1896 fjx2 = _mm_add_ps(fjx2,tx);
1897 fjy2 = _mm_add_ps(fjy2,ty);
1898 fjz2 = _mm_add_ps(fjz2,tz);
1902 /**************************
1903 * CALCULATE INTERACTIONS *
1904 **************************/
1906 if (gmx_mm_any_lt(rsq20,rcutoff2))
1909 r20 = _mm_mul_ps(rsq20,rinv20);
1911 /* EWALD ELECTROSTATICS */
1913 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1914 ewrt = _mm_mul_ps(r20,ewtabscale);
1915 ewitab = _mm_cvttps_epi32(ewrt);
1916 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1917 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1918 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1920 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1921 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1923 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1927 fscal = _mm_and_ps(fscal,cutoff_mask);
1929 /* Calculate temporary vectorial force */
1930 tx = _mm_mul_ps(fscal,dx20);
1931 ty = _mm_mul_ps(fscal,dy20);
1932 tz = _mm_mul_ps(fscal,dz20);
1934 /* Update vectorial force */
1935 fix2 = _mm_add_ps(fix2,tx);
1936 fiy2 = _mm_add_ps(fiy2,ty);
1937 fiz2 = _mm_add_ps(fiz2,tz);
1939 fjx0 = _mm_add_ps(fjx0,tx);
1940 fjy0 = _mm_add_ps(fjy0,ty);
1941 fjz0 = _mm_add_ps(fjz0,tz);
1945 /**************************
1946 * CALCULATE INTERACTIONS *
1947 **************************/
1949 if (gmx_mm_any_lt(rsq21,rcutoff2))
1952 r21 = _mm_mul_ps(rsq21,rinv21);
1954 /* EWALD ELECTROSTATICS */
1956 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1957 ewrt = _mm_mul_ps(r21,ewtabscale);
1958 ewitab = _mm_cvttps_epi32(ewrt);
1959 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1960 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1961 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1963 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1964 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1966 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1970 fscal = _mm_and_ps(fscal,cutoff_mask);
1972 /* Calculate temporary vectorial force */
1973 tx = _mm_mul_ps(fscal,dx21);
1974 ty = _mm_mul_ps(fscal,dy21);
1975 tz = _mm_mul_ps(fscal,dz21);
1977 /* Update vectorial force */
1978 fix2 = _mm_add_ps(fix2,tx);
1979 fiy2 = _mm_add_ps(fiy2,ty);
1980 fiz2 = _mm_add_ps(fiz2,tz);
1982 fjx1 = _mm_add_ps(fjx1,tx);
1983 fjy1 = _mm_add_ps(fjy1,ty);
1984 fjz1 = _mm_add_ps(fjz1,tz);
1988 /**************************
1989 * CALCULATE INTERACTIONS *
1990 **************************/
1992 if (gmx_mm_any_lt(rsq22,rcutoff2))
1995 r22 = _mm_mul_ps(rsq22,rinv22);
1997 /* EWALD ELECTROSTATICS */
1999 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2000 ewrt = _mm_mul_ps(r22,ewtabscale);
2001 ewitab = _mm_cvttps_epi32(ewrt);
2002 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2003 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2004 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2006 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2007 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2009 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2013 fscal = _mm_and_ps(fscal,cutoff_mask);
2015 /* Calculate temporary vectorial force */
2016 tx = _mm_mul_ps(fscal,dx22);
2017 ty = _mm_mul_ps(fscal,dy22);
2018 tz = _mm_mul_ps(fscal,dz22);
2020 /* Update vectorial force */
2021 fix2 = _mm_add_ps(fix2,tx);
2022 fiy2 = _mm_add_ps(fiy2,ty);
2023 fiz2 = _mm_add_ps(fiz2,tz);
2025 fjx2 = _mm_add_ps(fjx2,tx);
2026 fjy2 = _mm_add_ps(fjy2,ty);
2027 fjz2 = _mm_add_ps(fjz2,tz);
2031 fjptrA = f+j_coord_offsetA;
2032 fjptrB = f+j_coord_offsetB;
2033 fjptrC = f+j_coord_offsetC;
2034 fjptrD = f+j_coord_offsetD;
2036 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2037 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2039 /* Inner loop uses 351 flops */
2042 if(jidx<j_index_end)
2045 /* Get j neighbor index, and coordinate index */
2046 jnrlistA = jjnr[jidx];
2047 jnrlistB = jjnr[jidx+1];
2048 jnrlistC = jjnr[jidx+2];
2049 jnrlistD = jjnr[jidx+3];
2050 /* Sign of each element will be negative for non-real atoms.
2051 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2052 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2054 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2055 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2056 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2057 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2058 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2059 j_coord_offsetA = DIM*jnrA;
2060 j_coord_offsetB = DIM*jnrB;
2061 j_coord_offsetC = DIM*jnrC;
2062 j_coord_offsetD = DIM*jnrD;
2064 /* load j atom coordinates */
2065 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2066 x+j_coord_offsetC,x+j_coord_offsetD,
2067 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
2069 /* Calculate displacement vector */
2070 dx00 = _mm_sub_ps(ix0,jx0);
2071 dy00 = _mm_sub_ps(iy0,jy0);
2072 dz00 = _mm_sub_ps(iz0,jz0);
2073 dx01 = _mm_sub_ps(ix0,jx1);
2074 dy01 = _mm_sub_ps(iy0,jy1);
2075 dz01 = _mm_sub_ps(iz0,jz1);
2076 dx02 = _mm_sub_ps(ix0,jx2);
2077 dy02 = _mm_sub_ps(iy0,jy2);
2078 dz02 = _mm_sub_ps(iz0,jz2);
2079 dx10 = _mm_sub_ps(ix1,jx0);
2080 dy10 = _mm_sub_ps(iy1,jy0);
2081 dz10 = _mm_sub_ps(iz1,jz0);
2082 dx11 = _mm_sub_ps(ix1,jx1);
2083 dy11 = _mm_sub_ps(iy1,jy1);
2084 dz11 = _mm_sub_ps(iz1,jz1);
2085 dx12 = _mm_sub_ps(ix1,jx2);
2086 dy12 = _mm_sub_ps(iy1,jy2);
2087 dz12 = _mm_sub_ps(iz1,jz2);
2088 dx20 = _mm_sub_ps(ix2,jx0);
2089 dy20 = _mm_sub_ps(iy2,jy0);
2090 dz20 = _mm_sub_ps(iz2,jz0);
2091 dx21 = _mm_sub_ps(ix2,jx1);
2092 dy21 = _mm_sub_ps(iy2,jy1);
2093 dz21 = _mm_sub_ps(iz2,jz1);
2094 dx22 = _mm_sub_ps(ix2,jx2);
2095 dy22 = _mm_sub_ps(iy2,jy2);
2096 dz22 = _mm_sub_ps(iz2,jz2);
2098 /* Calculate squared distance and things based on it */
2099 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2100 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
2101 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
2102 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
2103 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2104 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2105 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
2106 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2107 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2109 rinv00 = gmx_mm_invsqrt_ps(rsq00);
2110 rinv01 = gmx_mm_invsqrt_ps(rsq01);
2111 rinv02 = gmx_mm_invsqrt_ps(rsq02);
2112 rinv10 = gmx_mm_invsqrt_ps(rsq10);
2113 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2114 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2115 rinv20 = gmx_mm_invsqrt_ps(rsq20);
2116 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2117 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2119 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
2120 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
2121 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
2122 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
2123 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
2124 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2125 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
2126 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2127 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2129 fjx0 = _mm_setzero_ps();
2130 fjy0 = _mm_setzero_ps();
2131 fjz0 = _mm_setzero_ps();
2132 fjx1 = _mm_setzero_ps();
2133 fjy1 = _mm_setzero_ps();
2134 fjz1 = _mm_setzero_ps();
2135 fjx2 = _mm_setzero_ps();
2136 fjy2 = _mm_setzero_ps();
2137 fjz2 = _mm_setzero_ps();
2139 /**************************
2140 * CALCULATE INTERACTIONS *
2141 **************************/
2143 if (gmx_mm_any_lt(rsq00,rcutoff2))
2146 r00 = _mm_mul_ps(rsq00,rinv00);
2147 r00 = _mm_andnot_ps(dummy_mask,r00);
2149 /* EWALD ELECTROSTATICS */
2151 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2152 ewrt = _mm_mul_ps(r00,ewtabscale);
2153 ewitab = _mm_cvttps_epi32(ewrt);
2154 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2155 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2156 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2158 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2159 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
2161 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
2165 fscal = _mm_and_ps(fscal,cutoff_mask);
2167 fscal = _mm_andnot_ps(dummy_mask,fscal);
2169 /* Calculate temporary vectorial force */
2170 tx = _mm_mul_ps(fscal,dx00);
2171 ty = _mm_mul_ps(fscal,dy00);
2172 tz = _mm_mul_ps(fscal,dz00);
2174 /* Update vectorial force */
2175 fix0 = _mm_add_ps(fix0,tx);
2176 fiy0 = _mm_add_ps(fiy0,ty);
2177 fiz0 = _mm_add_ps(fiz0,tz);
2179 fjx0 = _mm_add_ps(fjx0,tx);
2180 fjy0 = _mm_add_ps(fjy0,ty);
2181 fjz0 = _mm_add_ps(fjz0,tz);
2185 /**************************
2186 * CALCULATE INTERACTIONS *
2187 **************************/
2189 if (gmx_mm_any_lt(rsq01,rcutoff2))
2192 r01 = _mm_mul_ps(rsq01,rinv01);
2193 r01 = _mm_andnot_ps(dummy_mask,r01);
2195 /* EWALD ELECTROSTATICS */
2197 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2198 ewrt = _mm_mul_ps(r01,ewtabscale);
2199 ewitab = _mm_cvttps_epi32(ewrt);
2200 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2201 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2202 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2204 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2205 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
2207 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
2211 fscal = _mm_and_ps(fscal,cutoff_mask);
2213 fscal = _mm_andnot_ps(dummy_mask,fscal);
2215 /* Calculate temporary vectorial force */
2216 tx = _mm_mul_ps(fscal,dx01);
2217 ty = _mm_mul_ps(fscal,dy01);
2218 tz = _mm_mul_ps(fscal,dz01);
2220 /* Update vectorial force */
2221 fix0 = _mm_add_ps(fix0,tx);
2222 fiy0 = _mm_add_ps(fiy0,ty);
2223 fiz0 = _mm_add_ps(fiz0,tz);
2225 fjx1 = _mm_add_ps(fjx1,tx);
2226 fjy1 = _mm_add_ps(fjy1,ty);
2227 fjz1 = _mm_add_ps(fjz1,tz);
2231 /**************************
2232 * CALCULATE INTERACTIONS *
2233 **************************/
2235 if (gmx_mm_any_lt(rsq02,rcutoff2))
2238 r02 = _mm_mul_ps(rsq02,rinv02);
2239 r02 = _mm_andnot_ps(dummy_mask,r02);
2241 /* EWALD ELECTROSTATICS */
2243 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2244 ewrt = _mm_mul_ps(r02,ewtabscale);
2245 ewitab = _mm_cvttps_epi32(ewrt);
2246 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2247 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2248 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2250 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2251 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
2253 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
2257 fscal = _mm_and_ps(fscal,cutoff_mask);
2259 fscal = _mm_andnot_ps(dummy_mask,fscal);
2261 /* Calculate temporary vectorial force */
2262 tx = _mm_mul_ps(fscal,dx02);
2263 ty = _mm_mul_ps(fscal,dy02);
2264 tz = _mm_mul_ps(fscal,dz02);
2266 /* Update vectorial force */
2267 fix0 = _mm_add_ps(fix0,tx);
2268 fiy0 = _mm_add_ps(fiy0,ty);
2269 fiz0 = _mm_add_ps(fiz0,tz);
2271 fjx2 = _mm_add_ps(fjx2,tx);
2272 fjy2 = _mm_add_ps(fjy2,ty);
2273 fjz2 = _mm_add_ps(fjz2,tz);
2277 /**************************
2278 * CALCULATE INTERACTIONS *
2279 **************************/
2281 if (gmx_mm_any_lt(rsq10,rcutoff2))
2284 r10 = _mm_mul_ps(rsq10,rinv10);
2285 r10 = _mm_andnot_ps(dummy_mask,r10);
2287 /* EWALD ELECTROSTATICS */
2289 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2290 ewrt = _mm_mul_ps(r10,ewtabscale);
2291 ewitab = _mm_cvttps_epi32(ewrt);
2292 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2293 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2294 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2296 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2297 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
2299 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
2303 fscal = _mm_and_ps(fscal,cutoff_mask);
2305 fscal = _mm_andnot_ps(dummy_mask,fscal);
2307 /* Calculate temporary vectorial force */
2308 tx = _mm_mul_ps(fscal,dx10);
2309 ty = _mm_mul_ps(fscal,dy10);
2310 tz = _mm_mul_ps(fscal,dz10);
2312 /* Update vectorial force */
2313 fix1 = _mm_add_ps(fix1,tx);
2314 fiy1 = _mm_add_ps(fiy1,ty);
2315 fiz1 = _mm_add_ps(fiz1,tz);
2317 fjx0 = _mm_add_ps(fjx0,tx);
2318 fjy0 = _mm_add_ps(fjy0,ty);
2319 fjz0 = _mm_add_ps(fjz0,tz);
2323 /**************************
2324 * CALCULATE INTERACTIONS *
2325 **************************/
2327 if (gmx_mm_any_lt(rsq11,rcutoff2))
2330 r11 = _mm_mul_ps(rsq11,rinv11);
2331 r11 = _mm_andnot_ps(dummy_mask,r11);
2333 /* EWALD ELECTROSTATICS */
2335 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2336 ewrt = _mm_mul_ps(r11,ewtabscale);
2337 ewitab = _mm_cvttps_epi32(ewrt);
2338 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2339 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2340 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2342 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2343 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
2345 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2349 fscal = _mm_and_ps(fscal,cutoff_mask);
2351 fscal = _mm_andnot_ps(dummy_mask,fscal);
2353 /* Calculate temporary vectorial force */
2354 tx = _mm_mul_ps(fscal,dx11);
2355 ty = _mm_mul_ps(fscal,dy11);
2356 tz = _mm_mul_ps(fscal,dz11);
2358 /* Update vectorial force */
2359 fix1 = _mm_add_ps(fix1,tx);
2360 fiy1 = _mm_add_ps(fiy1,ty);
2361 fiz1 = _mm_add_ps(fiz1,tz);
2363 fjx1 = _mm_add_ps(fjx1,tx);
2364 fjy1 = _mm_add_ps(fjy1,ty);
2365 fjz1 = _mm_add_ps(fjz1,tz);
2369 /**************************
2370 * CALCULATE INTERACTIONS *
2371 **************************/
2373 if (gmx_mm_any_lt(rsq12,rcutoff2))
2376 r12 = _mm_mul_ps(rsq12,rinv12);
2377 r12 = _mm_andnot_ps(dummy_mask,r12);
2379 /* EWALD ELECTROSTATICS */
2381 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2382 ewrt = _mm_mul_ps(r12,ewtabscale);
2383 ewitab = _mm_cvttps_epi32(ewrt);
2384 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2385 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2386 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2388 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2389 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
2391 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2395 fscal = _mm_and_ps(fscal,cutoff_mask);
2397 fscal = _mm_andnot_ps(dummy_mask,fscal);
2399 /* Calculate temporary vectorial force */
2400 tx = _mm_mul_ps(fscal,dx12);
2401 ty = _mm_mul_ps(fscal,dy12);
2402 tz = _mm_mul_ps(fscal,dz12);
2404 /* Update vectorial force */
2405 fix1 = _mm_add_ps(fix1,tx);
2406 fiy1 = _mm_add_ps(fiy1,ty);
2407 fiz1 = _mm_add_ps(fiz1,tz);
2409 fjx2 = _mm_add_ps(fjx2,tx);
2410 fjy2 = _mm_add_ps(fjy2,ty);
2411 fjz2 = _mm_add_ps(fjz2,tz);
2415 /**************************
2416 * CALCULATE INTERACTIONS *
2417 **************************/
2419 if (gmx_mm_any_lt(rsq20,rcutoff2))
2422 r20 = _mm_mul_ps(rsq20,rinv20);
2423 r20 = _mm_andnot_ps(dummy_mask,r20);
2425 /* EWALD ELECTROSTATICS */
2427 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2428 ewrt = _mm_mul_ps(r20,ewtabscale);
2429 ewitab = _mm_cvttps_epi32(ewrt);
2430 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2431 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2432 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2434 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2435 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
2437 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
2441 fscal = _mm_and_ps(fscal,cutoff_mask);
2443 fscal = _mm_andnot_ps(dummy_mask,fscal);
2445 /* Calculate temporary vectorial force */
2446 tx = _mm_mul_ps(fscal,dx20);
2447 ty = _mm_mul_ps(fscal,dy20);
2448 tz = _mm_mul_ps(fscal,dz20);
2450 /* Update vectorial force */
2451 fix2 = _mm_add_ps(fix2,tx);
2452 fiy2 = _mm_add_ps(fiy2,ty);
2453 fiz2 = _mm_add_ps(fiz2,tz);
2455 fjx0 = _mm_add_ps(fjx0,tx);
2456 fjy0 = _mm_add_ps(fjy0,ty);
2457 fjz0 = _mm_add_ps(fjz0,tz);
2461 /**************************
2462 * CALCULATE INTERACTIONS *
2463 **************************/
2465 if (gmx_mm_any_lt(rsq21,rcutoff2))
2468 r21 = _mm_mul_ps(rsq21,rinv21);
2469 r21 = _mm_andnot_ps(dummy_mask,r21);
2471 /* EWALD ELECTROSTATICS */
2473 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2474 ewrt = _mm_mul_ps(r21,ewtabscale);
2475 ewitab = _mm_cvttps_epi32(ewrt);
2476 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2477 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2478 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2480 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2481 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2483 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2487 fscal = _mm_and_ps(fscal,cutoff_mask);
2489 fscal = _mm_andnot_ps(dummy_mask,fscal);
2491 /* Calculate temporary vectorial force */
2492 tx = _mm_mul_ps(fscal,dx21);
2493 ty = _mm_mul_ps(fscal,dy21);
2494 tz = _mm_mul_ps(fscal,dz21);
2496 /* Update vectorial force */
2497 fix2 = _mm_add_ps(fix2,tx);
2498 fiy2 = _mm_add_ps(fiy2,ty);
2499 fiz2 = _mm_add_ps(fiz2,tz);
2501 fjx1 = _mm_add_ps(fjx1,tx);
2502 fjy1 = _mm_add_ps(fjy1,ty);
2503 fjz1 = _mm_add_ps(fjz1,tz);
2507 /**************************
2508 * CALCULATE INTERACTIONS *
2509 **************************/
2511 if (gmx_mm_any_lt(rsq22,rcutoff2))
2514 r22 = _mm_mul_ps(rsq22,rinv22);
2515 r22 = _mm_andnot_ps(dummy_mask,r22);
2517 /* EWALD ELECTROSTATICS */
2519 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2520 ewrt = _mm_mul_ps(r22,ewtabscale);
2521 ewitab = _mm_cvttps_epi32(ewrt);
2522 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2523 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2524 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2526 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2527 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2529 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2533 fscal = _mm_and_ps(fscal,cutoff_mask);
2535 fscal = _mm_andnot_ps(dummy_mask,fscal);
2537 /* Calculate temporary vectorial force */
2538 tx = _mm_mul_ps(fscal,dx22);
2539 ty = _mm_mul_ps(fscal,dy22);
2540 tz = _mm_mul_ps(fscal,dz22);
2542 /* Update vectorial force */
2543 fix2 = _mm_add_ps(fix2,tx);
2544 fiy2 = _mm_add_ps(fiy2,ty);
2545 fiz2 = _mm_add_ps(fiz2,tz);
2547 fjx2 = _mm_add_ps(fjx2,tx);
2548 fjy2 = _mm_add_ps(fjy2,ty);
2549 fjz2 = _mm_add_ps(fjz2,tz);
2553 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2554 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2555 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2556 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2558 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2559 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2561 /* Inner loop uses 360 flops */
2564 /* End of innermost loop */
2566 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2567 f+i_coord_offset,fshift+i_shift_offset);
2569 /* Increment number of inner iterations */
2570 inneriter += j_index_end - j_index_start;
2572 /* Outer loop uses 18 flops */
2575 /* Increment number of outer iterations */
2578 /* Update outer/inner flops */
2580 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*360);