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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_ElecEwSh_VdwNone_GeomW4W4_VF_sse2_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_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 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
92 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
93 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
94 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
95 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
96 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
97 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
98 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
99 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
100 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
101 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
102 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
103 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
104 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
105 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
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 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
137 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
138 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
140 jq1 = _mm_set1_ps(charge[inr+1]);
141 jq2 = _mm_set1_ps(charge[inr+2]);
142 jq3 = _mm_set1_ps(charge[inr+3]);
143 qq11 = _mm_mul_ps(iq1,jq1);
144 qq12 = _mm_mul_ps(iq1,jq2);
145 qq13 = _mm_mul_ps(iq1,jq3);
146 qq21 = _mm_mul_ps(iq2,jq1);
147 qq22 = _mm_mul_ps(iq2,jq2);
148 qq23 = _mm_mul_ps(iq2,jq3);
149 qq31 = _mm_mul_ps(iq3,jq1);
150 qq32 = _mm_mul_ps(iq3,jq2);
151 qq33 = _mm_mul_ps(iq3,jq3);
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+DIM,
189 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
191 fix1 = _mm_setzero_ps();
192 fiy1 = _mm_setzero_ps();
193 fiz1 = _mm_setzero_ps();
194 fix2 = _mm_setzero_ps();
195 fiy2 = _mm_setzero_ps();
196 fiz2 = _mm_setzero_ps();
197 fix3 = _mm_setzero_ps();
198 fiy3 = _mm_setzero_ps();
199 fiz3 = _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+DIM,x+j_coord_offsetB+DIM,
220 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
221 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
223 /* Calculate displacement vector */
224 dx11 = _mm_sub_ps(ix1,jx1);
225 dy11 = _mm_sub_ps(iy1,jy1);
226 dz11 = _mm_sub_ps(iz1,jz1);
227 dx12 = _mm_sub_ps(ix1,jx2);
228 dy12 = _mm_sub_ps(iy1,jy2);
229 dz12 = _mm_sub_ps(iz1,jz2);
230 dx13 = _mm_sub_ps(ix1,jx3);
231 dy13 = _mm_sub_ps(iy1,jy3);
232 dz13 = _mm_sub_ps(iz1,jz3);
233 dx21 = _mm_sub_ps(ix2,jx1);
234 dy21 = _mm_sub_ps(iy2,jy1);
235 dz21 = _mm_sub_ps(iz2,jz1);
236 dx22 = _mm_sub_ps(ix2,jx2);
237 dy22 = _mm_sub_ps(iy2,jy2);
238 dz22 = _mm_sub_ps(iz2,jz2);
239 dx23 = _mm_sub_ps(ix2,jx3);
240 dy23 = _mm_sub_ps(iy2,jy3);
241 dz23 = _mm_sub_ps(iz2,jz3);
242 dx31 = _mm_sub_ps(ix3,jx1);
243 dy31 = _mm_sub_ps(iy3,jy1);
244 dz31 = _mm_sub_ps(iz3,jz1);
245 dx32 = _mm_sub_ps(ix3,jx2);
246 dy32 = _mm_sub_ps(iy3,jy2);
247 dz32 = _mm_sub_ps(iz3,jz2);
248 dx33 = _mm_sub_ps(ix3,jx3);
249 dy33 = _mm_sub_ps(iy3,jy3);
250 dz33 = _mm_sub_ps(iz3,jz3);
252 /* Calculate squared distance and things based on it */
253 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
254 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
255 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
256 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
257 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
258 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
259 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
260 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
261 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
263 rinv11 = gmx_mm_invsqrt_ps(rsq11);
264 rinv12 = gmx_mm_invsqrt_ps(rsq12);
265 rinv13 = gmx_mm_invsqrt_ps(rsq13);
266 rinv21 = gmx_mm_invsqrt_ps(rsq21);
267 rinv22 = gmx_mm_invsqrt_ps(rsq22);
268 rinv23 = gmx_mm_invsqrt_ps(rsq23);
269 rinv31 = gmx_mm_invsqrt_ps(rsq31);
270 rinv32 = gmx_mm_invsqrt_ps(rsq32);
271 rinv33 = gmx_mm_invsqrt_ps(rsq33);
273 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
274 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
275 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
276 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
277 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
278 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
279 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
280 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
281 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
283 fjx1 = _mm_setzero_ps();
284 fjy1 = _mm_setzero_ps();
285 fjz1 = _mm_setzero_ps();
286 fjx2 = _mm_setzero_ps();
287 fjy2 = _mm_setzero_ps();
288 fjz2 = _mm_setzero_ps();
289 fjx3 = _mm_setzero_ps();
290 fjy3 = _mm_setzero_ps();
291 fjz3 = _mm_setzero_ps();
293 /**************************
294 * CALCULATE INTERACTIONS *
295 **************************/
297 if (gmx_mm_any_lt(rsq11,rcutoff2))
300 r11 = _mm_mul_ps(rsq11,rinv11);
302 /* EWALD ELECTROSTATICS */
304 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
305 ewrt = _mm_mul_ps(r11,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(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec));
317 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
319 cutoff_mask = _mm_cmplt_ps(rsq11,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,dx11);
331 ty = _mm_mul_ps(fscal,dy11);
332 tz = _mm_mul_ps(fscal,dz11);
334 /* Update vectorial force */
335 fix1 = _mm_add_ps(fix1,tx);
336 fiy1 = _mm_add_ps(fiy1,ty);
337 fiz1 = _mm_add_ps(fiz1,tz);
339 fjx1 = _mm_add_ps(fjx1,tx);
340 fjy1 = _mm_add_ps(fjy1,ty);
341 fjz1 = _mm_add_ps(fjz1,tz);
345 /**************************
346 * CALCULATE INTERACTIONS *
347 **************************/
349 if (gmx_mm_any_lt(rsq12,rcutoff2))
352 r12 = _mm_mul_ps(rsq12,rinv12);
354 /* EWALD ELECTROSTATICS */
356 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
357 ewrt = _mm_mul_ps(r12,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(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec));
369 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
371 cutoff_mask = _mm_cmplt_ps(rsq12,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,dx12);
383 ty = _mm_mul_ps(fscal,dy12);
384 tz = _mm_mul_ps(fscal,dz12);
386 /* Update vectorial force */
387 fix1 = _mm_add_ps(fix1,tx);
388 fiy1 = _mm_add_ps(fiy1,ty);
389 fiz1 = _mm_add_ps(fiz1,tz);
391 fjx2 = _mm_add_ps(fjx2,tx);
392 fjy2 = _mm_add_ps(fjy2,ty);
393 fjz2 = _mm_add_ps(fjz2,tz);
397 /**************************
398 * CALCULATE INTERACTIONS *
399 **************************/
401 if (gmx_mm_any_lt(rsq13,rcutoff2))
404 r13 = _mm_mul_ps(rsq13,rinv13);
406 /* EWALD ELECTROSTATICS */
408 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
409 ewrt = _mm_mul_ps(r13,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(qq13,_mm_sub_ps(_mm_sub_ps(rinv13,sh_ewald),velec));
421 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
423 cutoff_mask = _mm_cmplt_ps(rsq13,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,dx13);
435 ty = _mm_mul_ps(fscal,dy13);
436 tz = _mm_mul_ps(fscal,dz13);
438 /* Update vectorial force */
439 fix1 = _mm_add_ps(fix1,tx);
440 fiy1 = _mm_add_ps(fiy1,ty);
441 fiz1 = _mm_add_ps(fiz1,tz);
443 fjx3 = _mm_add_ps(fjx3,tx);
444 fjy3 = _mm_add_ps(fjy3,ty);
445 fjz3 = _mm_add_ps(fjz3,tz);
449 /**************************
450 * CALCULATE INTERACTIONS *
451 **************************/
453 if (gmx_mm_any_lt(rsq21,rcutoff2))
456 r21 = _mm_mul_ps(rsq21,rinv21);
458 /* EWALD ELECTROSTATICS */
460 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
461 ewrt = _mm_mul_ps(r21,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(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec));
473 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
475 cutoff_mask = _mm_cmplt_ps(rsq21,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,dx21);
487 ty = _mm_mul_ps(fscal,dy21);
488 tz = _mm_mul_ps(fscal,dz21);
490 /* Update vectorial force */
491 fix2 = _mm_add_ps(fix2,tx);
492 fiy2 = _mm_add_ps(fiy2,ty);
493 fiz2 = _mm_add_ps(fiz2,tz);
495 fjx1 = _mm_add_ps(fjx1,tx);
496 fjy1 = _mm_add_ps(fjy1,ty);
497 fjz1 = _mm_add_ps(fjz1,tz);
501 /**************************
502 * CALCULATE INTERACTIONS *
503 **************************/
505 if (gmx_mm_any_lt(rsq22,rcutoff2))
508 r22 = _mm_mul_ps(rsq22,rinv22);
510 /* EWALD ELECTROSTATICS */
512 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
513 ewrt = _mm_mul_ps(r22,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(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec));
525 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
527 cutoff_mask = _mm_cmplt_ps(rsq22,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,dx22);
539 ty = _mm_mul_ps(fscal,dy22);
540 tz = _mm_mul_ps(fscal,dz22);
542 /* Update vectorial force */
543 fix2 = _mm_add_ps(fix2,tx);
544 fiy2 = _mm_add_ps(fiy2,ty);
545 fiz2 = _mm_add_ps(fiz2,tz);
547 fjx2 = _mm_add_ps(fjx2,tx);
548 fjy2 = _mm_add_ps(fjy2,ty);
549 fjz2 = _mm_add_ps(fjz2,tz);
553 /**************************
554 * CALCULATE INTERACTIONS *
555 **************************/
557 if (gmx_mm_any_lt(rsq23,rcutoff2))
560 r23 = _mm_mul_ps(rsq23,rinv23);
562 /* EWALD ELECTROSTATICS */
564 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
565 ewrt = _mm_mul_ps(r23,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(qq23,_mm_sub_ps(_mm_sub_ps(rinv23,sh_ewald),velec));
577 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
579 cutoff_mask = _mm_cmplt_ps(rsq23,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,dx23);
591 ty = _mm_mul_ps(fscal,dy23);
592 tz = _mm_mul_ps(fscal,dz23);
594 /* Update vectorial force */
595 fix2 = _mm_add_ps(fix2,tx);
596 fiy2 = _mm_add_ps(fiy2,ty);
597 fiz2 = _mm_add_ps(fiz2,tz);
599 fjx3 = _mm_add_ps(fjx3,tx);
600 fjy3 = _mm_add_ps(fjy3,ty);
601 fjz3 = _mm_add_ps(fjz3,tz);
605 /**************************
606 * CALCULATE INTERACTIONS *
607 **************************/
609 if (gmx_mm_any_lt(rsq31,rcutoff2))
612 r31 = _mm_mul_ps(rsq31,rinv31);
614 /* EWALD ELECTROSTATICS */
616 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
617 ewrt = _mm_mul_ps(r31,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(qq31,_mm_sub_ps(_mm_sub_ps(rinv31,sh_ewald),velec));
629 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
631 cutoff_mask = _mm_cmplt_ps(rsq31,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,dx31);
643 ty = _mm_mul_ps(fscal,dy31);
644 tz = _mm_mul_ps(fscal,dz31);
646 /* Update vectorial force */
647 fix3 = _mm_add_ps(fix3,tx);
648 fiy3 = _mm_add_ps(fiy3,ty);
649 fiz3 = _mm_add_ps(fiz3,tz);
651 fjx1 = _mm_add_ps(fjx1,tx);
652 fjy1 = _mm_add_ps(fjy1,ty);
653 fjz1 = _mm_add_ps(fjz1,tz);
657 /**************************
658 * CALCULATE INTERACTIONS *
659 **************************/
661 if (gmx_mm_any_lt(rsq32,rcutoff2))
664 r32 = _mm_mul_ps(rsq32,rinv32);
666 /* EWALD ELECTROSTATICS */
668 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
669 ewrt = _mm_mul_ps(r32,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(qq32,_mm_sub_ps(_mm_sub_ps(rinv32,sh_ewald),velec));
681 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
683 cutoff_mask = _mm_cmplt_ps(rsq32,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,dx32);
695 ty = _mm_mul_ps(fscal,dy32);
696 tz = _mm_mul_ps(fscal,dz32);
698 /* Update vectorial force */
699 fix3 = _mm_add_ps(fix3,tx);
700 fiy3 = _mm_add_ps(fiy3,ty);
701 fiz3 = _mm_add_ps(fiz3,tz);
703 fjx2 = _mm_add_ps(fjx2,tx);
704 fjy2 = _mm_add_ps(fjy2,ty);
705 fjz2 = _mm_add_ps(fjz2,tz);
709 /**************************
710 * CALCULATE INTERACTIONS *
711 **************************/
713 if (gmx_mm_any_lt(rsq33,rcutoff2))
716 r33 = _mm_mul_ps(rsq33,rinv33);
718 /* EWALD ELECTROSTATICS */
720 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
721 ewrt = _mm_mul_ps(r33,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(qq33,_mm_sub_ps(_mm_sub_ps(rinv33,sh_ewald),velec));
733 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
735 cutoff_mask = _mm_cmplt_ps(rsq33,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,dx33);
747 ty = _mm_mul_ps(fscal,dy33);
748 tz = _mm_mul_ps(fscal,dz33);
750 /* Update vectorial force */
751 fix3 = _mm_add_ps(fix3,tx);
752 fiy3 = _mm_add_ps(fiy3,ty);
753 fiz3 = _mm_add_ps(fiz3,tz);
755 fjx3 = _mm_add_ps(fjx3,tx);
756 fjy3 = _mm_add_ps(fjy3,ty);
757 fjz3 = _mm_add_ps(fjz3,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+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
767 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
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+DIM,x+j_coord_offsetB+DIM,
796 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
797 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
799 /* Calculate displacement vector */
800 dx11 = _mm_sub_ps(ix1,jx1);
801 dy11 = _mm_sub_ps(iy1,jy1);
802 dz11 = _mm_sub_ps(iz1,jz1);
803 dx12 = _mm_sub_ps(ix1,jx2);
804 dy12 = _mm_sub_ps(iy1,jy2);
805 dz12 = _mm_sub_ps(iz1,jz2);
806 dx13 = _mm_sub_ps(ix1,jx3);
807 dy13 = _mm_sub_ps(iy1,jy3);
808 dz13 = _mm_sub_ps(iz1,jz3);
809 dx21 = _mm_sub_ps(ix2,jx1);
810 dy21 = _mm_sub_ps(iy2,jy1);
811 dz21 = _mm_sub_ps(iz2,jz1);
812 dx22 = _mm_sub_ps(ix2,jx2);
813 dy22 = _mm_sub_ps(iy2,jy2);
814 dz22 = _mm_sub_ps(iz2,jz2);
815 dx23 = _mm_sub_ps(ix2,jx3);
816 dy23 = _mm_sub_ps(iy2,jy3);
817 dz23 = _mm_sub_ps(iz2,jz3);
818 dx31 = _mm_sub_ps(ix3,jx1);
819 dy31 = _mm_sub_ps(iy3,jy1);
820 dz31 = _mm_sub_ps(iz3,jz1);
821 dx32 = _mm_sub_ps(ix3,jx2);
822 dy32 = _mm_sub_ps(iy3,jy2);
823 dz32 = _mm_sub_ps(iz3,jz2);
824 dx33 = _mm_sub_ps(ix3,jx3);
825 dy33 = _mm_sub_ps(iy3,jy3);
826 dz33 = _mm_sub_ps(iz3,jz3);
828 /* Calculate squared distance and things based on it */
829 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
830 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
831 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
832 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
833 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
834 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
835 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
836 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
837 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
839 rinv11 = gmx_mm_invsqrt_ps(rsq11);
840 rinv12 = gmx_mm_invsqrt_ps(rsq12);
841 rinv13 = gmx_mm_invsqrt_ps(rsq13);
842 rinv21 = gmx_mm_invsqrt_ps(rsq21);
843 rinv22 = gmx_mm_invsqrt_ps(rsq22);
844 rinv23 = gmx_mm_invsqrt_ps(rsq23);
845 rinv31 = gmx_mm_invsqrt_ps(rsq31);
846 rinv32 = gmx_mm_invsqrt_ps(rsq32);
847 rinv33 = gmx_mm_invsqrt_ps(rsq33);
849 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
850 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
851 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
852 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
853 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
854 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
855 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
856 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
857 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
859 fjx1 = _mm_setzero_ps();
860 fjy1 = _mm_setzero_ps();
861 fjz1 = _mm_setzero_ps();
862 fjx2 = _mm_setzero_ps();
863 fjy2 = _mm_setzero_ps();
864 fjz2 = _mm_setzero_ps();
865 fjx3 = _mm_setzero_ps();
866 fjy3 = _mm_setzero_ps();
867 fjz3 = _mm_setzero_ps();
869 /**************************
870 * CALCULATE INTERACTIONS *
871 **************************/
873 if (gmx_mm_any_lt(rsq11,rcutoff2))
876 r11 = _mm_mul_ps(rsq11,rinv11);
877 r11 = _mm_andnot_ps(dummy_mask,r11);
879 /* EWALD ELECTROSTATICS */
881 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
882 ewrt = _mm_mul_ps(r11,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(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec));
894 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
896 cutoff_mask = _mm_cmplt_ps(rsq11,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,dx11);
911 ty = _mm_mul_ps(fscal,dy11);
912 tz = _mm_mul_ps(fscal,dz11);
914 /* Update vectorial force */
915 fix1 = _mm_add_ps(fix1,tx);
916 fiy1 = _mm_add_ps(fiy1,ty);
917 fiz1 = _mm_add_ps(fiz1,tz);
919 fjx1 = _mm_add_ps(fjx1,tx);
920 fjy1 = _mm_add_ps(fjy1,ty);
921 fjz1 = _mm_add_ps(fjz1,tz);
925 /**************************
926 * CALCULATE INTERACTIONS *
927 **************************/
929 if (gmx_mm_any_lt(rsq12,rcutoff2))
932 r12 = _mm_mul_ps(rsq12,rinv12);
933 r12 = _mm_andnot_ps(dummy_mask,r12);
935 /* EWALD ELECTROSTATICS */
937 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
938 ewrt = _mm_mul_ps(r12,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(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec));
950 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
952 cutoff_mask = _mm_cmplt_ps(rsq12,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,dx12);
967 ty = _mm_mul_ps(fscal,dy12);
968 tz = _mm_mul_ps(fscal,dz12);
970 /* Update vectorial force */
971 fix1 = _mm_add_ps(fix1,tx);
972 fiy1 = _mm_add_ps(fiy1,ty);
973 fiz1 = _mm_add_ps(fiz1,tz);
975 fjx2 = _mm_add_ps(fjx2,tx);
976 fjy2 = _mm_add_ps(fjy2,ty);
977 fjz2 = _mm_add_ps(fjz2,tz);
981 /**************************
982 * CALCULATE INTERACTIONS *
983 **************************/
985 if (gmx_mm_any_lt(rsq13,rcutoff2))
988 r13 = _mm_mul_ps(rsq13,rinv13);
989 r13 = _mm_andnot_ps(dummy_mask,r13);
991 /* EWALD ELECTROSTATICS */
993 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
994 ewrt = _mm_mul_ps(r13,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(qq13,_mm_sub_ps(_mm_sub_ps(rinv13,sh_ewald),velec));
1006 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
1008 cutoff_mask = _mm_cmplt_ps(rsq13,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,dx13);
1023 ty = _mm_mul_ps(fscal,dy13);
1024 tz = _mm_mul_ps(fscal,dz13);
1026 /* Update vectorial force */
1027 fix1 = _mm_add_ps(fix1,tx);
1028 fiy1 = _mm_add_ps(fiy1,ty);
1029 fiz1 = _mm_add_ps(fiz1,tz);
1031 fjx3 = _mm_add_ps(fjx3,tx);
1032 fjy3 = _mm_add_ps(fjy3,ty);
1033 fjz3 = _mm_add_ps(fjz3,tz);
1037 /**************************
1038 * CALCULATE INTERACTIONS *
1039 **************************/
1041 if (gmx_mm_any_lt(rsq21,rcutoff2))
1044 r21 = _mm_mul_ps(rsq21,rinv21);
1045 r21 = _mm_andnot_ps(dummy_mask,r21);
1047 /* EWALD ELECTROSTATICS */
1049 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1050 ewrt = _mm_mul_ps(r21,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(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec));
1062 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1064 cutoff_mask = _mm_cmplt_ps(rsq21,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,dx21);
1079 ty = _mm_mul_ps(fscal,dy21);
1080 tz = _mm_mul_ps(fscal,dz21);
1082 /* Update vectorial force */
1083 fix2 = _mm_add_ps(fix2,tx);
1084 fiy2 = _mm_add_ps(fiy2,ty);
1085 fiz2 = _mm_add_ps(fiz2,tz);
1087 fjx1 = _mm_add_ps(fjx1,tx);
1088 fjy1 = _mm_add_ps(fjy1,ty);
1089 fjz1 = _mm_add_ps(fjz1,tz);
1093 /**************************
1094 * CALCULATE INTERACTIONS *
1095 **************************/
1097 if (gmx_mm_any_lt(rsq22,rcutoff2))
1100 r22 = _mm_mul_ps(rsq22,rinv22);
1101 r22 = _mm_andnot_ps(dummy_mask,r22);
1103 /* EWALD ELECTROSTATICS */
1105 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1106 ewrt = _mm_mul_ps(r22,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(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec));
1118 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1120 cutoff_mask = _mm_cmplt_ps(rsq22,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,dx22);
1135 ty = _mm_mul_ps(fscal,dy22);
1136 tz = _mm_mul_ps(fscal,dz22);
1138 /* Update vectorial force */
1139 fix2 = _mm_add_ps(fix2,tx);
1140 fiy2 = _mm_add_ps(fiy2,ty);
1141 fiz2 = _mm_add_ps(fiz2,tz);
1143 fjx2 = _mm_add_ps(fjx2,tx);
1144 fjy2 = _mm_add_ps(fjy2,ty);
1145 fjz2 = _mm_add_ps(fjz2,tz);
1149 /**************************
1150 * CALCULATE INTERACTIONS *
1151 **************************/
1153 if (gmx_mm_any_lt(rsq23,rcutoff2))
1156 r23 = _mm_mul_ps(rsq23,rinv23);
1157 r23 = _mm_andnot_ps(dummy_mask,r23);
1159 /* EWALD ELECTROSTATICS */
1161 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1162 ewrt = _mm_mul_ps(r23,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(qq23,_mm_sub_ps(_mm_sub_ps(rinv23,sh_ewald),velec));
1174 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
1176 cutoff_mask = _mm_cmplt_ps(rsq23,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,dx23);
1191 ty = _mm_mul_ps(fscal,dy23);
1192 tz = _mm_mul_ps(fscal,dz23);
1194 /* Update vectorial force */
1195 fix2 = _mm_add_ps(fix2,tx);
1196 fiy2 = _mm_add_ps(fiy2,ty);
1197 fiz2 = _mm_add_ps(fiz2,tz);
1199 fjx3 = _mm_add_ps(fjx3,tx);
1200 fjy3 = _mm_add_ps(fjy3,ty);
1201 fjz3 = _mm_add_ps(fjz3,tz);
1205 /**************************
1206 * CALCULATE INTERACTIONS *
1207 **************************/
1209 if (gmx_mm_any_lt(rsq31,rcutoff2))
1212 r31 = _mm_mul_ps(rsq31,rinv31);
1213 r31 = _mm_andnot_ps(dummy_mask,r31);
1215 /* EWALD ELECTROSTATICS */
1217 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1218 ewrt = _mm_mul_ps(r31,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(qq31,_mm_sub_ps(_mm_sub_ps(rinv31,sh_ewald),velec));
1230 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
1232 cutoff_mask = _mm_cmplt_ps(rsq31,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,dx31);
1247 ty = _mm_mul_ps(fscal,dy31);
1248 tz = _mm_mul_ps(fscal,dz31);
1250 /* Update vectorial force */
1251 fix3 = _mm_add_ps(fix3,tx);
1252 fiy3 = _mm_add_ps(fiy3,ty);
1253 fiz3 = _mm_add_ps(fiz3,tz);
1255 fjx1 = _mm_add_ps(fjx1,tx);
1256 fjy1 = _mm_add_ps(fjy1,ty);
1257 fjz1 = _mm_add_ps(fjz1,tz);
1261 /**************************
1262 * CALCULATE INTERACTIONS *
1263 **************************/
1265 if (gmx_mm_any_lt(rsq32,rcutoff2))
1268 r32 = _mm_mul_ps(rsq32,rinv32);
1269 r32 = _mm_andnot_ps(dummy_mask,r32);
1271 /* EWALD ELECTROSTATICS */
1273 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1274 ewrt = _mm_mul_ps(r32,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(qq32,_mm_sub_ps(_mm_sub_ps(rinv32,sh_ewald),velec));
1286 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
1288 cutoff_mask = _mm_cmplt_ps(rsq32,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,dx32);
1303 ty = _mm_mul_ps(fscal,dy32);
1304 tz = _mm_mul_ps(fscal,dz32);
1306 /* Update vectorial force */
1307 fix3 = _mm_add_ps(fix3,tx);
1308 fiy3 = _mm_add_ps(fiy3,ty);
1309 fiz3 = _mm_add_ps(fiz3,tz);
1311 fjx2 = _mm_add_ps(fjx2,tx);
1312 fjy2 = _mm_add_ps(fjy2,ty);
1313 fjz2 = _mm_add_ps(fjz2,tz);
1317 /**************************
1318 * CALCULATE INTERACTIONS *
1319 **************************/
1321 if (gmx_mm_any_lt(rsq33,rcutoff2))
1324 r33 = _mm_mul_ps(rsq33,rinv33);
1325 r33 = _mm_andnot_ps(dummy_mask,r33);
1327 /* EWALD ELECTROSTATICS */
1329 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1330 ewrt = _mm_mul_ps(r33,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(qq33,_mm_sub_ps(_mm_sub_ps(rinv33,sh_ewald),velec));
1342 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
1344 cutoff_mask = _mm_cmplt_ps(rsq33,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,dx33);
1359 ty = _mm_mul_ps(fscal,dy33);
1360 tz = _mm_mul_ps(fscal,dz33);
1362 /* Update vectorial force */
1363 fix3 = _mm_add_ps(fix3,tx);
1364 fiy3 = _mm_add_ps(fiy3,ty);
1365 fiz3 = _mm_add_ps(fiz3,tz);
1367 fjx3 = _mm_add_ps(fjx3,tx);
1368 fjy3 = _mm_add_ps(fjy3,ty);
1369 fjz3 = _mm_add_ps(fjz3,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+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1379 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1381 /* Inner loop uses 423 flops */
1384 /* End of innermost loop */
1386 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1387 f+i_coord_offset+DIM,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_W4W4_VF,outeriter*19 + inneriter*423);
1407 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_sse2_single
1408 * Electrostatics interaction: Ewald
1409 * VdW interaction: None
1410 * Geometry: Water4-Water4
1411 * Calculate force/pot: Force
1414 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_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 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1442 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1444 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1445 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1446 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1447 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1448 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1449 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1450 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1451 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1452 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1453 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1454 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1455 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1456 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1457 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1458 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1459 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
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 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1491 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1492 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1494 jq1 = _mm_set1_ps(charge[inr+1]);
1495 jq2 = _mm_set1_ps(charge[inr+2]);
1496 jq3 = _mm_set1_ps(charge[inr+3]);
1497 qq11 = _mm_mul_ps(iq1,jq1);
1498 qq12 = _mm_mul_ps(iq1,jq2);
1499 qq13 = _mm_mul_ps(iq1,jq3);
1500 qq21 = _mm_mul_ps(iq2,jq1);
1501 qq22 = _mm_mul_ps(iq2,jq2);
1502 qq23 = _mm_mul_ps(iq2,jq3);
1503 qq31 = _mm_mul_ps(iq3,jq1);
1504 qq32 = _mm_mul_ps(iq3,jq2);
1505 qq33 = _mm_mul_ps(iq3,jq3);
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+DIM,
1543 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1545 fix1 = _mm_setzero_ps();
1546 fiy1 = _mm_setzero_ps();
1547 fiz1 = _mm_setzero_ps();
1548 fix2 = _mm_setzero_ps();
1549 fiy2 = _mm_setzero_ps();
1550 fiz2 = _mm_setzero_ps();
1551 fix3 = _mm_setzero_ps();
1552 fiy3 = _mm_setzero_ps();
1553 fiz3 = _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+DIM,x+j_coord_offsetB+DIM,
1571 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1572 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1574 /* Calculate displacement vector */
1575 dx11 = _mm_sub_ps(ix1,jx1);
1576 dy11 = _mm_sub_ps(iy1,jy1);
1577 dz11 = _mm_sub_ps(iz1,jz1);
1578 dx12 = _mm_sub_ps(ix1,jx2);
1579 dy12 = _mm_sub_ps(iy1,jy2);
1580 dz12 = _mm_sub_ps(iz1,jz2);
1581 dx13 = _mm_sub_ps(ix1,jx3);
1582 dy13 = _mm_sub_ps(iy1,jy3);
1583 dz13 = _mm_sub_ps(iz1,jz3);
1584 dx21 = _mm_sub_ps(ix2,jx1);
1585 dy21 = _mm_sub_ps(iy2,jy1);
1586 dz21 = _mm_sub_ps(iz2,jz1);
1587 dx22 = _mm_sub_ps(ix2,jx2);
1588 dy22 = _mm_sub_ps(iy2,jy2);
1589 dz22 = _mm_sub_ps(iz2,jz2);
1590 dx23 = _mm_sub_ps(ix2,jx3);
1591 dy23 = _mm_sub_ps(iy2,jy3);
1592 dz23 = _mm_sub_ps(iz2,jz3);
1593 dx31 = _mm_sub_ps(ix3,jx1);
1594 dy31 = _mm_sub_ps(iy3,jy1);
1595 dz31 = _mm_sub_ps(iz3,jz1);
1596 dx32 = _mm_sub_ps(ix3,jx2);
1597 dy32 = _mm_sub_ps(iy3,jy2);
1598 dz32 = _mm_sub_ps(iz3,jz2);
1599 dx33 = _mm_sub_ps(ix3,jx3);
1600 dy33 = _mm_sub_ps(iy3,jy3);
1601 dz33 = _mm_sub_ps(iz3,jz3);
1603 /* Calculate squared distance and things based on it */
1604 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1605 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1606 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1607 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1608 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1609 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1610 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1611 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1612 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1614 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1615 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1616 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1617 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1618 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1619 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1620 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1621 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1622 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1624 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1625 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1626 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1627 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1628 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1629 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1630 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1631 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1632 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1634 fjx1 = _mm_setzero_ps();
1635 fjy1 = _mm_setzero_ps();
1636 fjz1 = _mm_setzero_ps();
1637 fjx2 = _mm_setzero_ps();
1638 fjy2 = _mm_setzero_ps();
1639 fjz2 = _mm_setzero_ps();
1640 fjx3 = _mm_setzero_ps();
1641 fjy3 = _mm_setzero_ps();
1642 fjz3 = _mm_setzero_ps();
1644 /**************************
1645 * CALCULATE INTERACTIONS *
1646 **************************/
1648 if (gmx_mm_any_lt(rsq11,rcutoff2))
1651 r11 = _mm_mul_ps(rsq11,rinv11);
1653 /* EWALD ELECTROSTATICS */
1655 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1656 ewrt = _mm_mul_ps(r11,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(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1665 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1669 fscal = _mm_and_ps(fscal,cutoff_mask);
1671 /* Calculate temporary vectorial force */
1672 tx = _mm_mul_ps(fscal,dx11);
1673 ty = _mm_mul_ps(fscal,dy11);
1674 tz = _mm_mul_ps(fscal,dz11);
1676 /* Update vectorial force */
1677 fix1 = _mm_add_ps(fix1,tx);
1678 fiy1 = _mm_add_ps(fiy1,ty);
1679 fiz1 = _mm_add_ps(fiz1,tz);
1681 fjx1 = _mm_add_ps(fjx1,tx);
1682 fjy1 = _mm_add_ps(fjy1,ty);
1683 fjz1 = _mm_add_ps(fjz1,tz);
1687 /**************************
1688 * CALCULATE INTERACTIONS *
1689 **************************/
1691 if (gmx_mm_any_lt(rsq12,rcutoff2))
1694 r12 = _mm_mul_ps(rsq12,rinv12);
1696 /* EWALD ELECTROSTATICS */
1698 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1699 ewrt = _mm_mul_ps(r12,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(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1708 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1712 fscal = _mm_and_ps(fscal,cutoff_mask);
1714 /* Calculate temporary vectorial force */
1715 tx = _mm_mul_ps(fscal,dx12);
1716 ty = _mm_mul_ps(fscal,dy12);
1717 tz = _mm_mul_ps(fscal,dz12);
1719 /* Update vectorial force */
1720 fix1 = _mm_add_ps(fix1,tx);
1721 fiy1 = _mm_add_ps(fiy1,ty);
1722 fiz1 = _mm_add_ps(fiz1,tz);
1724 fjx2 = _mm_add_ps(fjx2,tx);
1725 fjy2 = _mm_add_ps(fjy2,ty);
1726 fjz2 = _mm_add_ps(fjz2,tz);
1730 /**************************
1731 * CALCULATE INTERACTIONS *
1732 **************************/
1734 if (gmx_mm_any_lt(rsq13,rcutoff2))
1737 r13 = _mm_mul_ps(rsq13,rinv13);
1739 /* EWALD ELECTROSTATICS */
1741 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1742 ewrt = _mm_mul_ps(r13,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(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
1751 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1755 fscal = _mm_and_ps(fscal,cutoff_mask);
1757 /* Calculate temporary vectorial force */
1758 tx = _mm_mul_ps(fscal,dx13);
1759 ty = _mm_mul_ps(fscal,dy13);
1760 tz = _mm_mul_ps(fscal,dz13);
1762 /* Update vectorial force */
1763 fix1 = _mm_add_ps(fix1,tx);
1764 fiy1 = _mm_add_ps(fiy1,ty);
1765 fiz1 = _mm_add_ps(fiz1,tz);
1767 fjx3 = _mm_add_ps(fjx3,tx);
1768 fjy3 = _mm_add_ps(fjy3,ty);
1769 fjz3 = _mm_add_ps(fjz3,tz);
1773 /**************************
1774 * CALCULATE INTERACTIONS *
1775 **************************/
1777 if (gmx_mm_any_lt(rsq21,rcutoff2))
1780 r21 = _mm_mul_ps(rsq21,rinv21);
1782 /* EWALD ELECTROSTATICS */
1784 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1785 ewrt = _mm_mul_ps(r21,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(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1794 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1798 fscal = _mm_and_ps(fscal,cutoff_mask);
1800 /* Calculate temporary vectorial force */
1801 tx = _mm_mul_ps(fscal,dx21);
1802 ty = _mm_mul_ps(fscal,dy21);
1803 tz = _mm_mul_ps(fscal,dz21);
1805 /* Update vectorial force */
1806 fix2 = _mm_add_ps(fix2,tx);
1807 fiy2 = _mm_add_ps(fiy2,ty);
1808 fiz2 = _mm_add_ps(fiz2,tz);
1810 fjx1 = _mm_add_ps(fjx1,tx);
1811 fjy1 = _mm_add_ps(fjy1,ty);
1812 fjz1 = _mm_add_ps(fjz1,tz);
1816 /**************************
1817 * CALCULATE INTERACTIONS *
1818 **************************/
1820 if (gmx_mm_any_lt(rsq22,rcutoff2))
1823 r22 = _mm_mul_ps(rsq22,rinv22);
1825 /* EWALD ELECTROSTATICS */
1827 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1828 ewrt = _mm_mul_ps(r22,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(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1837 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1841 fscal = _mm_and_ps(fscal,cutoff_mask);
1843 /* Calculate temporary vectorial force */
1844 tx = _mm_mul_ps(fscal,dx22);
1845 ty = _mm_mul_ps(fscal,dy22);
1846 tz = _mm_mul_ps(fscal,dz22);
1848 /* Update vectorial force */
1849 fix2 = _mm_add_ps(fix2,tx);
1850 fiy2 = _mm_add_ps(fiy2,ty);
1851 fiz2 = _mm_add_ps(fiz2,tz);
1853 fjx2 = _mm_add_ps(fjx2,tx);
1854 fjy2 = _mm_add_ps(fjy2,ty);
1855 fjz2 = _mm_add_ps(fjz2,tz);
1859 /**************************
1860 * CALCULATE INTERACTIONS *
1861 **************************/
1863 if (gmx_mm_any_lt(rsq23,rcutoff2))
1866 r23 = _mm_mul_ps(rsq23,rinv23);
1868 /* EWALD ELECTROSTATICS */
1870 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1871 ewrt = _mm_mul_ps(r23,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(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
1880 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1884 fscal = _mm_and_ps(fscal,cutoff_mask);
1886 /* Calculate temporary vectorial force */
1887 tx = _mm_mul_ps(fscal,dx23);
1888 ty = _mm_mul_ps(fscal,dy23);
1889 tz = _mm_mul_ps(fscal,dz23);
1891 /* Update vectorial force */
1892 fix2 = _mm_add_ps(fix2,tx);
1893 fiy2 = _mm_add_ps(fiy2,ty);
1894 fiz2 = _mm_add_ps(fiz2,tz);
1896 fjx3 = _mm_add_ps(fjx3,tx);
1897 fjy3 = _mm_add_ps(fjy3,ty);
1898 fjz3 = _mm_add_ps(fjz3,tz);
1902 /**************************
1903 * CALCULATE INTERACTIONS *
1904 **************************/
1906 if (gmx_mm_any_lt(rsq31,rcutoff2))
1909 r31 = _mm_mul_ps(rsq31,rinv31);
1911 /* EWALD ELECTROSTATICS */
1913 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1914 ewrt = _mm_mul_ps(r31,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(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
1923 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1927 fscal = _mm_and_ps(fscal,cutoff_mask);
1929 /* Calculate temporary vectorial force */
1930 tx = _mm_mul_ps(fscal,dx31);
1931 ty = _mm_mul_ps(fscal,dy31);
1932 tz = _mm_mul_ps(fscal,dz31);
1934 /* Update vectorial force */
1935 fix3 = _mm_add_ps(fix3,tx);
1936 fiy3 = _mm_add_ps(fiy3,ty);
1937 fiz3 = _mm_add_ps(fiz3,tz);
1939 fjx1 = _mm_add_ps(fjx1,tx);
1940 fjy1 = _mm_add_ps(fjy1,ty);
1941 fjz1 = _mm_add_ps(fjz1,tz);
1945 /**************************
1946 * CALCULATE INTERACTIONS *
1947 **************************/
1949 if (gmx_mm_any_lt(rsq32,rcutoff2))
1952 r32 = _mm_mul_ps(rsq32,rinv32);
1954 /* EWALD ELECTROSTATICS */
1956 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1957 ewrt = _mm_mul_ps(r32,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(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
1966 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1970 fscal = _mm_and_ps(fscal,cutoff_mask);
1972 /* Calculate temporary vectorial force */
1973 tx = _mm_mul_ps(fscal,dx32);
1974 ty = _mm_mul_ps(fscal,dy32);
1975 tz = _mm_mul_ps(fscal,dz32);
1977 /* Update vectorial force */
1978 fix3 = _mm_add_ps(fix3,tx);
1979 fiy3 = _mm_add_ps(fiy3,ty);
1980 fiz3 = _mm_add_ps(fiz3,tz);
1982 fjx2 = _mm_add_ps(fjx2,tx);
1983 fjy2 = _mm_add_ps(fjy2,ty);
1984 fjz2 = _mm_add_ps(fjz2,tz);
1988 /**************************
1989 * CALCULATE INTERACTIONS *
1990 **************************/
1992 if (gmx_mm_any_lt(rsq33,rcutoff2))
1995 r33 = _mm_mul_ps(rsq33,rinv33);
1997 /* EWALD ELECTROSTATICS */
1999 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2000 ewrt = _mm_mul_ps(r33,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(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
2009 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2013 fscal = _mm_and_ps(fscal,cutoff_mask);
2015 /* Calculate temporary vectorial force */
2016 tx = _mm_mul_ps(fscal,dx33);
2017 ty = _mm_mul_ps(fscal,dy33);
2018 tz = _mm_mul_ps(fscal,dz33);
2020 /* Update vectorial force */
2021 fix3 = _mm_add_ps(fix3,tx);
2022 fiy3 = _mm_add_ps(fiy3,ty);
2023 fiz3 = _mm_add_ps(fiz3,tz);
2025 fjx3 = _mm_add_ps(fjx3,tx);
2026 fjy3 = _mm_add_ps(fjy3,ty);
2027 fjz3 = _mm_add_ps(fjz3,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+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2037 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
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+DIM,x+j_coord_offsetB+DIM,
2066 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
2067 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
2069 /* Calculate displacement vector */
2070 dx11 = _mm_sub_ps(ix1,jx1);
2071 dy11 = _mm_sub_ps(iy1,jy1);
2072 dz11 = _mm_sub_ps(iz1,jz1);
2073 dx12 = _mm_sub_ps(ix1,jx2);
2074 dy12 = _mm_sub_ps(iy1,jy2);
2075 dz12 = _mm_sub_ps(iz1,jz2);
2076 dx13 = _mm_sub_ps(ix1,jx3);
2077 dy13 = _mm_sub_ps(iy1,jy3);
2078 dz13 = _mm_sub_ps(iz1,jz3);
2079 dx21 = _mm_sub_ps(ix2,jx1);
2080 dy21 = _mm_sub_ps(iy2,jy1);
2081 dz21 = _mm_sub_ps(iz2,jz1);
2082 dx22 = _mm_sub_ps(ix2,jx2);
2083 dy22 = _mm_sub_ps(iy2,jy2);
2084 dz22 = _mm_sub_ps(iz2,jz2);
2085 dx23 = _mm_sub_ps(ix2,jx3);
2086 dy23 = _mm_sub_ps(iy2,jy3);
2087 dz23 = _mm_sub_ps(iz2,jz3);
2088 dx31 = _mm_sub_ps(ix3,jx1);
2089 dy31 = _mm_sub_ps(iy3,jy1);
2090 dz31 = _mm_sub_ps(iz3,jz1);
2091 dx32 = _mm_sub_ps(ix3,jx2);
2092 dy32 = _mm_sub_ps(iy3,jy2);
2093 dz32 = _mm_sub_ps(iz3,jz2);
2094 dx33 = _mm_sub_ps(ix3,jx3);
2095 dy33 = _mm_sub_ps(iy3,jy3);
2096 dz33 = _mm_sub_ps(iz3,jz3);
2098 /* Calculate squared distance and things based on it */
2099 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2100 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2101 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2102 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2103 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2104 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2105 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2106 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2107 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2109 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2110 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2111 rinv13 = gmx_mm_invsqrt_ps(rsq13);
2112 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2113 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2114 rinv23 = gmx_mm_invsqrt_ps(rsq23);
2115 rinv31 = gmx_mm_invsqrt_ps(rsq31);
2116 rinv32 = gmx_mm_invsqrt_ps(rsq32);
2117 rinv33 = gmx_mm_invsqrt_ps(rsq33);
2119 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
2120 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2121 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
2122 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2123 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2124 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
2125 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
2126 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
2127 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
2129 fjx1 = _mm_setzero_ps();
2130 fjy1 = _mm_setzero_ps();
2131 fjz1 = _mm_setzero_ps();
2132 fjx2 = _mm_setzero_ps();
2133 fjy2 = _mm_setzero_ps();
2134 fjz2 = _mm_setzero_ps();
2135 fjx3 = _mm_setzero_ps();
2136 fjy3 = _mm_setzero_ps();
2137 fjz3 = _mm_setzero_ps();
2139 /**************************
2140 * CALCULATE INTERACTIONS *
2141 **************************/
2143 if (gmx_mm_any_lt(rsq11,rcutoff2))
2146 r11 = _mm_mul_ps(rsq11,rinv11);
2147 r11 = _mm_andnot_ps(dummy_mask,r11);
2149 /* EWALD ELECTROSTATICS */
2151 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2152 ewrt = _mm_mul_ps(r11,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(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
2161 cutoff_mask = _mm_cmplt_ps(rsq11,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,dx11);
2171 ty = _mm_mul_ps(fscal,dy11);
2172 tz = _mm_mul_ps(fscal,dz11);
2174 /* Update vectorial force */
2175 fix1 = _mm_add_ps(fix1,tx);
2176 fiy1 = _mm_add_ps(fiy1,ty);
2177 fiz1 = _mm_add_ps(fiz1,tz);
2179 fjx1 = _mm_add_ps(fjx1,tx);
2180 fjy1 = _mm_add_ps(fjy1,ty);
2181 fjz1 = _mm_add_ps(fjz1,tz);
2185 /**************************
2186 * CALCULATE INTERACTIONS *
2187 **************************/
2189 if (gmx_mm_any_lt(rsq12,rcutoff2))
2192 r12 = _mm_mul_ps(rsq12,rinv12);
2193 r12 = _mm_andnot_ps(dummy_mask,r12);
2195 /* EWALD ELECTROSTATICS */
2197 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2198 ewrt = _mm_mul_ps(r12,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(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
2207 cutoff_mask = _mm_cmplt_ps(rsq12,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,dx12);
2217 ty = _mm_mul_ps(fscal,dy12);
2218 tz = _mm_mul_ps(fscal,dz12);
2220 /* Update vectorial force */
2221 fix1 = _mm_add_ps(fix1,tx);
2222 fiy1 = _mm_add_ps(fiy1,ty);
2223 fiz1 = _mm_add_ps(fiz1,tz);
2225 fjx2 = _mm_add_ps(fjx2,tx);
2226 fjy2 = _mm_add_ps(fjy2,ty);
2227 fjz2 = _mm_add_ps(fjz2,tz);
2231 /**************************
2232 * CALCULATE INTERACTIONS *
2233 **************************/
2235 if (gmx_mm_any_lt(rsq13,rcutoff2))
2238 r13 = _mm_mul_ps(rsq13,rinv13);
2239 r13 = _mm_andnot_ps(dummy_mask,r13);
2241 /* EWALD ELECTROSTATICS */
2243 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2244 ewrt = _mm_mul_ps(r13,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(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
2253 cutoff_mask = _mm_cmplt_ps(rsq13,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,dx13);
2263 ty = _mm_mul_ps(fscal,dy13);
2264 tz = _mm_mul_ps(fscal,dz13);
2266 /* Update vectorial force */
2267 fix1 = _mm_add_ps(fix1,tx);
2268 fiy1 = _mm_add_ps(fiy1,ty);
2269 fiz1 = _mm_add_ps(fiz1,tz);
2271 fjx3 = _mm_add_ps(fjx3,tx);
2272 fjy3 = _mm_add_ps(fjy3,ty);
2273 fjz3 = _mm_add_ps(fjz3,tz);
2277 /**************************
2278 * CALCULATE INTERACTIONS *
2279 **************************/
2281 if (gmx_mm_any_lt(rsq21,rcutoff2))
2284 r21 = _mm_mul_ps(rsq21,rinv21);
2285 r21 = _mm_andnot_ps(dummy_mask,r21);
2287 /* EWALD ELECTROSTATICS */
2289 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2290 ewrt = _mm_mul_ps(r21,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(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2299 cutoff_mask = _mm_cmplt_ps(rsq21,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,dx21);
2309 ty = _mm_mul_ps(fscal,dy21);
2310 tz = _mm_mul_ps(fscal,dz21);
2312 /* Update vectorial force */
2313 fix2 = _mm_add_ps(fix2,tx);
2314 fiy2 = _mm_add_ps(fiy2,ty);
2315 fiz2 = _mm_add_ps(fiz2,tz);
2317 fjx1 = _mm_add_ps(fjx1,tx);
2318 fjy1 = _mm_add_ps(fjy1,ty);
2319 fjz1 = _mm_add_ps(fjz1,tz);
2323 /**************************
2324 * CALCULATE INTERACTIONS *
2325 **************************/
2327 if (gmx_mm_any_lt(rsq22,rcutoff2))
2330 r22 = _mm_mul_ps(rsq22,rinv22);
2331 r22 = _mm_andnot_ps(dummy_mask,r22);
2333 /* EWALD ELECTROSTATICS */
2335 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2336 ewrt = _mm_mul_ps(r22,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(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2345 cutoff_mask = _mm_cmplt_ps(rsq22,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,dx22);
2355 ty = _mm_mul_ps(fscal,dy22);
2356 tz = _mm_mul_ps(fscal,dz22);
2358 /* Update vectorial force */
2359 fix2 = _mm_add_ps(fix2,tx);
2360 fiy2 = _mm_add_ps(fiy2,ty);
2361 fiz2 = _mm_add_ps(fiz2,tz);
2363 fjx2 = _mm_add_ps(fjx2,tx);
2364 fjy2 = _mm_add_ps(fjy2,ty);
2365 fjz2 = _mm_add_ps(fjz2,tz);
2369 /**************************
2370 * CALCULATE INTERACTIONS *
2371 **************************/
2373 if (gmx_mm_any_lt(rsq23,rcutoff2))
2376 r23 = _mm_mul_ps(rsq23,rinv23);
2377 r23 = _mm_andnot_ps(dummy_mask,r23);
2379 /* EWALD ELECTROSTATICS */
2381 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2382 ewrt = _mm_mul_ps(r23,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(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
2391 cutoff_mask = _mm_cmplt_ps(rsq23,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,dx23);
2401 ty = _mm_mul_ps(fscal,dy23);
2402 tz = _mm_mul_ps(fscal,dz23);
2404 /* Update vectorial force */
2405 fix2 = _mm_add_ps(fix2,tx);
2406 fiy2 = _mm_add_ps(fiy2,ty);
2407 fiz2 = _mm_add_ps(fiz2,tz);
2409 fjx3 = _mm_add_ps(fjx3,tx);
2410 fjy3 = _mm_add_ps(fjy3,ty);
2411 fjz3 = _mm_add_ps(fjz3,tz);
2415 /**************************
2416 * CALCULATE INTERACTIONS *
2417 **************************/
2419 if (gmx_mm_any_lt(rsq31,rcutoff2))
2422 r31 = _mm_mul_ps(rsq31,rinv31);
2423 r31 = _mm_andnot_ps(dummy_mask,r31);
2425 /* EWALD ELECTROSTATICS */
2427 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2428 ewrt = _mm_mul_ps(r31,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(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
2437 cutoff_mask = _mm_cmplt_ps(rsq31,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,dx31);
2447 ty = _mm_mul_ps(fscal,dy31);
2448 tz = _mm_mul_ps(fscal,dz31);
2450 /* Update vectorial force */
2451 fix3 = _mm_add_ps(fix3,tx);
2452 fiy3 = _mm_add_ps(fiy3,ty);
2453 fiz3 = _mm_add_ps(fiz3,tz);
2455 fjx1 = _mm_add_ps(fjx1,tx);
2456 fjy1 = _mm_add_ps(fjy1,ty);
2457 fjz1 = _mm_add_ps(fjz1,tz);
2461 /**************************
2462 * CALCULATE INTERACTIONS *
2463 **************************/
2465 if (gmx_mm_any_lt(rsq32,rcutoff2))
2468 r32 = _mm_mul_ps(rsq32,rinv32);
2469 r32 = _mm_andnot_ps(dummy_mask,r32);
2471 /* EWALD ELECTROSTATICS */
2473 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2474 ewrt = _mm_mul_ps(r32,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(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
2483 cutoff_mask = _mm_cmplt_ps(rsq32,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,dx32);
2493 ty = _mm_mul_ps(fscal,dy32);
2494 tz = _mm_mul_ps(fscal,dz32);
2496 /* Update vectorial force */
2497 fix3 = _mm_add_ps(fix3,tx);
2498 fiy3 = _mm_add_ps(fiy3,ty);
2499 fiz3 = _mm_add_ps(fiz3,tz);
2501 fjx2 = _mm_add_ps(fjx2,tx);
2502 fjy2 = _mm_add_ps(fjy2,ty);
2503 fjz2 = _mm_add_ps(fjz2,tz);
2507 /**************************
2508 * CALCULATE INTERACTIONS *
2509 **************************/
2511 if (gmx_mm_any_lt(rsq33,rcutoff2))
2514 r33 = _mm_mul_ps(rsq33,rinv33);
2515 r33 = _mm_andnot_ps(dummy_mask,r33);
2517 /* EWALD ELECTROSTATICS */
2519 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2520 ewrt = _mm_mul_ps(r33,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(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
2529 cutoff_mask = _mm_cmplt_ps(rsq33,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,dx33);
2539 ty = _mm_mul_ps(fscal,dy33);
2540 tz = _mm_mul_ps(fscal,dz33);
2542 /* Update vectorial force */
2543 fix3 = _mm_add_ps(fix3,tx);
2544 fiy3 = _mm_add_ps(fiy3,ty);
2545 fiz3 = _mm_add_ps(fiz3,tz);
2547 fjx3 = _mm_add_ps(fjx3,tx);
2548 fjy3 = _mm_add_ps(fjy3,ty);
2549 fjz3 = _mm_add_ps(fjz3,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+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2559 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2561 /* Inner loop uses 360 flops */
2564 /* End of innermost loop */
2566 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2567 f+i_coord_offset+DIM,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_W4W4_F,outeriter*18 + inneriter*360);