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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_VF_avx_128_fma_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_VF_avx_128_fma_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 AVX_128, 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 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;
92 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
93 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
94 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
95 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
96 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
97 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
98 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
99 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
100 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
101 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
102 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
103 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
104 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
105 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
106 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
107 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
108 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
109 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
110 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
111 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
114 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
117 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
118 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
120 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
121 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
123 __m128 dummy_mask,cutoff_mask;
124 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
125 __m128 one = _mm_set1_ps(1.0);
126 __m128 two = _mm_set1_ps(2.0);
132 jindex = nlist->jindex;
134 shiftidx = nlist->shift;
136 shiftvec = fr->shift_vec[0];
137 fshift = fr->fshift[0];
138 facel = _mm_set1_ps(fr->epsfac);
139 charge = mdatoms->chargeA;
140 nvdwtype = fr->ntype;
142 vdwtype = mdatoms->typeA;
144 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
145 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
146 beta2 = _mm_mul_ps(beta,beta);
147 beta3 = _mm_mul_ps(beta,beta2);
148 ewtab = fr->ic->tabq_coul_FDV0;
149 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
150 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
152 /* Setup water-specific parameters */
153 inr = nlist->iinr[0];
154 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
155 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
156 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
157 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
159 jq1 = _mm_set1_ps(charge[inr+1]);
160 jq2 = _mm_set1_ps(charge[inr+2]);
161 jq3 = _mm_set1_ps(charge[inr+3]);
162 vdwjidx0A = 2*vdwtype[inr+0];
163 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
164 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
165 qq11 = _mm_mul_ps(iq1,jq1);
166 qq12 = _mm_mul_ps(iq1,jq2);
167 qq13 = _mm_mul_ps(iq1,jq3);
168 qq21 = _mm_mul_ps(iq2,jq1);
169 qq22 = _mm_mul_ps(iq2,jq2);
170 qq23 = _mm_mul_ps(iq2,jq3);
171 qq31 = _mm_mul_ps(iq3,jq1);
172 qq32 = _mm_mul_ps(iq3,jq2);
173 qq33 = _mm_mul_ps(iq3,jq3);
175 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
176 rcutoff_scalar = fr->rcoulomb;
177 rcutoff = _mm_set1_ps(rcutoff_scalar);
178 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
180 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
181 rvdw = _mm_set1_ps(fr->rvdw);
183 /* Avoid stupid compiler warnings */
184 jnrA = jnrB = jnrC = jnrD = 0;
193 for(iidx=0;iidx<4*DIM;iidx++)
198 /* Start outer loop over neighborlists */
199 for(iidx=0; iidx<nri; iidx++)
201 /* Load shift vector for this list */
202 i_shift_offset = DIM*shiftidx[iidx];
204 /* Load limits for loop over neighbors */
205 j_index_start = jindex[iidx];
206 j_index_end = jindex[iidx+1];
208 /* Get outer coordinate index */
210 i_coord_offset = DIM*inr;
212 /* Load i particle coords and add shift vector */
213 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
214 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
216 fix0 = _mm_setzero_ps();
217 fiy0 = _mm_setzero_ps();
218 fiz0 = _mm_setzero_ps();
219 fix1 = _mm_setzero_ps();
220 fiy1 = _mm_setzero_ps();
221 fiz1 = _mm_setzero_ps();
222 fix2 = _mm_setzero_ps();
223 fiy2 = _mm_setzero_ps();
224 fiz2 = _mm_setzero_ps();
225 fix3 = _mm_setzero_ps();
226 fiy3 = _mm_setzero_ps();
227 fiz3 = _mm_setzero_ps();
229 /* Reset potential sums */
230 velecsum = _mm_setzero_ps();
231 vvdwsum = _mm_setzero_ps();
233 /* Start inner kernel loop */
234 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
237 /* Get j neighbor index, and coordinate index */
242 j_coord_offsetA = DIM*jnrA;
243 j_coord_offsetB = DIM*jnrB;
244 j_coord_offsetC = DIM*jnrC;
245 j_coord_offsetD = DIM*jnrD;
247 /* load j atom coordinates */
248 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
249 x+j_coord_offsetC,x+j_coord_offsetD,
250 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
251 &jy2,&jz2,&jx3,&jy3,&jz3);
253 /* Calculate displacement vector */
254 dx00 = _mm_sub_ps(ix0,jx0);
255 dy00 = _mm_sub_ps(iy0,jy0);
256 dz00 = _mm_sub_ps(iz0,jz0);
257 dx11 = _mm_sub_ps(ix1,jx1);
258 dy11 = _mm_sub_ps(iy1,jy1);
259 dz11 = _mm_sub_ps(iz1,jz1);
260 dx12 = _mm_sub_ps(ix1,jx2);
261 dy12 = _mm_sub_ps(iy1,jy2);
262 dz12 = _mm_sub_ps(iz1,jz2);
263 dx13 = _mm_sub_ps(ix1,jx3);
264 dy13 = _mm_sub_ps(iy1,jy3);
265 dz13 = _mm_sub_ps(iz1,jz3);
266 dx21 = _mm_sub_ps(ix2,jx1);
267 dy21 = _mm_sub_ps(iy2,jy1);
268 dz21 = _mm_sub_ps(iz2,jz1);
269 dx22 = _mm_sub_ps(ix2,jx2);
270 dy22 = _mm_sub_ps(iy2,jy2);
271 dz22 = _mm_sub_ps(iz2,jz2);
272 dx23 = _mm_sub_ps(ix2,jx3);
273 dy23 = _mm_sub_ps(iy2,jy3);
274 dz23 = _mm_sub_ps(iz2,jz3);
275 dx31 = _mm_sub_ps(ix3,jx1);
276 dy31 = _mm_sub_ps(iy3,jy1);
277 dz31 = _mm_sub_ps(iz3,jz1);
278 dx32 = _mm_sub_ps(ix3,jx2);
279 dy32 = _mm_sub_ps(iy3,jy2);
280 dz32 = _mm_sub_ps(iz3,jz2);
281 dx33 = _mm_sub_ps(ix3,jx3);
282 dy33 = _mm_sub_ps(iy3,jy3);
283 dz33 = _mm_sub_ps(iz3,jz3);
285 /* Calculate squared distance and things based on it */
286 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
287 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
288 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
289 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
290 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
291 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
292 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
293 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
294 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
295 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
297 rinv11 = gmx_mm_invsqrt_ps(rsq11);
298 rinv12 = gmx_mm_invsqrt_ps(rsq12);
299 rinv13 = gmx_mm_invsqrt_ps(rsq13);
300 rinv21 = gmx_mm_invsqrt_ps(rsq21);
301 rinv22 = gmx_mm_invsqrt_ps(rsq22);
302 rinv23 = gmx_mm_invsqrt_ps(rsq23);
303 rinv31 = gmx_mm_invsqrt_ps(rsq31);
304 rinv32 = gmx_mm_invsqrt_ps(rsq32);
305 rinv33 = gmx_mm_invsqrt_ps(rsq33);
307 rinvsq00 = gmx_mm_inv_ps(rsq00);
308 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
309 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
310 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
311 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
312 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
313 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
314 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
315 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
316 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
318 fjx0 = _mm_setzero_ps();
319 fjy0 = _mm_setzero_ps();
320 fjz0 = _mm_setzero_ps();
321 fjx1 = _mm_setzero_ps();
322 fjy1 = _mm_setzero_ps();
323 fjz1 = _mm_setzero_ps();
324 fjx2 = _mm_setzero_ps();
325 fjy2 = _mm_setzero_ps();
326 fjz2 = _mm_setzero_ps();
327 fjx3 = _mm_setzero_ps();
328 fjy3 = _mm_setzero_ps();
329 fjz3 = _mm_setzero_ps();
331 /**************************
332 * CALCULATE INTERACTIONS *
333 **************************/
335 if (gmx_mm_any_lt(rsq00,rcutoff2))
338 /* LENNARD-JONES DISPERSION/REPULSION */
340 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
341 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
342 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
343 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
344 _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
345 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
347 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
349 /* Update potential sum for this i atom from the interaction with this j atom. */
350 vvdw = _mm_and_ps(vvdw,cutoff_mask);
351 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
355 fscal = _mm_and_ps(fscal,cutoff_mask);
357 /* Update vectorial force */
358 fix0 = _mm_macc_ps(dx00,fscal,fix0);
359 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
360 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
362 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
363 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
364 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
368 /**************************
369 * CALCULATE INTERACTIONS *
370 **************************/
372 if (gmx_mm_any_lt(rsq11,rcutoff2))
375 r11 = _mm_mul_ps(rsq11,rinv11);
377 /* EWALD ELECTROSTATICS */
379 /* Analytical PME correction */
380 zeta2 = _mm_mul_ps(beta2,rsq11);
381 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
382 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
383 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
384 felec = _mm_mul_ps(qq11,felec);
385 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
386 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv11,sh_ewald));
387 velec = _mm_mul_ps(qq11,velec);
389 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
391 /* Update potential sum for this i atom from the interaction with this j atom. */
392 velec = _mm_and_ps(velec,cutoff_mask);
393 velecsum = _mm_add_ps(velecsum,velec);
397 fscal = _mm_and_ps(fscal,cutoff_mask);
399 /* Update vectorial force */
400 fix1 = _mm_macc_ps(dx11,fscal,fix1);
401 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
402 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
404 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
405 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
406 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
410 /**************************
411 * CALCULATE INTERACTIONS *
412 **************************/
414 if (gmx_mm_any_lt(rsq12,rcutoff2))
417 r12 = _mm_mul_ps(rsq12,rinv12);
419 /* EWALD ELECTROSTATICS */
421 /* Analytical PME correction */
422 zeta2 = _mm_mul_ps(beta2,rsq12);
423 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
424 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
425 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
426 felec = _mm_mul_ps(qq12,felec);
427 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
428 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv12,sh_ewald));
429 velec = _mm_mul_ps(qq12,velec);
431 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
433 /* Update potential sum for this i atom from the interaction with this j atom. */
434 velec = _mm_and_ps(velec,cutoff_mask);
435 velecsum = _mm_add_ps(velecsum,velec);
439 fscal = _mm_and_ps(fscal,cutoff_mask);
441 /* Update vectorial force */
442 fix1 = _mm_macc_ps(dx12,fscal,fix1);
443 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
444 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
446 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
447 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
448 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
452 /**************************
453 * CALCULATE INTERACTIONS *
454 **************************/
456 if (gmx_mm_any_lt(rsq13,rcutoff2))
459 r13 = _mm_mul_ps(rsq13,rinv13);
461 /* EWALD ELECTROSTATICS */
463 /* Analytical PME correction */
464 zeta2 = _mm_mul_ps(beta2,rsq13);
465 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
466 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
467 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
468 felec = _mm_mul_ps(qq13,felec);
469 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
470 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv13,sh_ewald));
471 velec = _mm_mul_ps(qq13,velec);
473 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
475 /* Update potential sum for this i atom from the interaction with this j atom. */
476 velec = _mm_and_ps(velec,cutoff_mask);
477 velecsum = _mm_add_ps(velecsum,velec);
481 fscal = _mm_and_ps(fscal,cutoff_mask);
483 /* Update vectorial force */
484 fix1 = _mm_macc_ps(dx13,fscal,fix1);
485 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
486 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
488 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
489 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
490 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
494 /**************************
495 * CALCULATE INTERACTIONS *
496 **************************/
498 if (gmx_mm_any_lt(rsq21,rcutoff2))
501 r21 = _mm_mul_ps(rsq21,rinv21);
503 /* EWALD ELECTROSTATICS */
505 /* Analytical PME correction */
506 zeta2 = _mm_mul_ps(beta2,rsq21);
507 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
508 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
509 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
510 felec = _mm_mul_ps(qq21,felec);
511 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
512 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv21,sh_ewald));
513 velec = _mm_mul_ps(qq21,velec);
515 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
517 /* Update potential sum for this i atom from the interaction with this j atom. */
518 velec = _mm_and_ps(velec,cutoff_mask);
519 velecsum = _mm_add_ps(velecsum,velec);
523 fscal = _mm_and_ps(fscal,cutoff_mask);
525 /* Update vectorial force */
526 fix2 = _mm_macc_ps(dx21,fscal,fix2);
527 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
528 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
530 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
531 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
532 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
536 /**************************
537 * CALCULATE INTERACTIONS *
538 **************************/
540 if (gmx_mm_any_lt(rsq22,rcutoff2))
543 r22 = _mm_mul_ps(rsq22,rinv22);
545 /* EWALD ELECTROSTATICS */
547 /* Analytical PME correction */
548 zeta2 = _mm_mul_ps(beta2,rsq22);
549 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
550 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
551 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
552 felec = _mm_mul_ps(qq22,felec);
553 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
554 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv22,sh_ewald));
555 velec = _mm_mul_ps(qq22,velec);
557 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
559 /* Update potential sum for this i atom from the interaction with this j atom. */
560 velec = _mm_and_ps(velec,cutoff_mask);
561 velecsum = _mm_add_ps(velecsum,velec);
565 fscal = _mm_and_ps(fscal,cutoff_mask);
567 /* Update vectorial force */
568 fix2 = _mm_macc_ps(dx22,fscal,fix2);
569 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
570 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
572 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
573 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
574 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
578 /**************************
579 * CALCULATE INTERACTIONS *
580 **************************/
582 if (gmx_mm_any_lt(rsq23,rcutoff2))
585 r23 = _mm_mul_ps(rsq23,rinv23);
587 /* EWALD ELECTROSTATICS */
589 /* Analytical PME correction */
590 zeta2 = _mm_mul_ps(beta2,rsq23);
591 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
592 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
593 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
594 felec = _mm_mul_ps(qq23,felec);
595 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
596 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv23,sh_ewald));
597 velec = _mm_mul_ps(qq23,velec);
599 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
601 /* Update potential sum for this i atom from the interaction with this j atom. */
602 velec = _mm_and_ps(velec,cutoff_mask);
603 velecsum = _mm_add_ps(velecsum,velec);
607 fscal = _mm_and_ps(fscal,cutoff_mask);
609 /* Update vectorial force */
610 fix2 = _mm_macc_ps(dx23,fscal,fix2);
611 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
612 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
614 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
615 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
616 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
620 /**************************
621 * CALCULATE INTERACTIONS *
622 **************************/
624 if (gmx_mm_any_lt(rsq31,rcutoff2))
627 r31 = _mm_mul_ps(rsq31,rinv31);
629 /* EWALD ELECTROSTATICS */
631 /* Analytical PME correction */
632 zeta2 = _mm_mul_ps(beta2,rsq31);
633 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
634 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
635 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
636 felec = _mm_mul_ps(qq31,felec);
637 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
638 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv31,sh_ewald));
639 velec = _mm_mul_ps(qq31,velec);
641 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
643 /* Update potential sum for this i atom from the interaction with this j atom. */
644 velec = _mm_and_ps(velec,cutoff_mask);
645 velecsum = _mm_add_ps(velecsum,velec);
649 fscal = _mm_and_ps(fscal,cutoff_mask);
651 /* Update vectorial force */
652 fix3 = _mm_macc_ps(dx31,fscal,fix3);
653 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
654 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
656 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
657 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
658 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
662 /**************************
663 * CALCULATE INTERACTIONS *
664 **************************/
666 if (gmx_mm_any_lt(rsq32,rcutoff2))
669 r32 = _mm_mul_ps(rsq32,rinv32);
671 /* EWALD ELECTROSTATICS */
673 /* Analytical PME correction */
674 zeta2 = _mm_mul_ps(beta2,rsq32);
675 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
676 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
677 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
678 felec = _mm_mul_ps(qq32,felec);
679 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
680 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv32,sh_ewald));
681 velec = _mm_mul_ps(qq32,velec);
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 /* Update vectorial force */
694 fix3 = _mm_macc_ps(dx32,fscal,fix3);
695 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
696 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
698 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
699 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
700 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
704 /**************************
705 * CALCULATE INTERACTIONS *
706 **************************/
708 if (gmx_mm_any_lt(rsq33,rcutoff2))
711 r33 = _mm_mul_ps(rsq33,rinv33);
713 /* EWALD ELECTROSTATICS */
715 /* Analytical PME correction */
716 zeta2 = _mm_mul_ps(beta2,rsq33);
717 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
718 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
719 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
720 felec = _mm_mul_ps(qq33,felec);
721 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
722 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv33,sh_ewald));
723 velec = _mm_mul_ps(qq33,velec);
725 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
727 /* Update potential sum for this i atom from the interaction with this j atom. */
728 velec = _mm_and_ps(velec,cutoff_mask);
729 velecsum = _mm_add_ps(velecsum,velec);
733 fscal = _mm_and_ps(fscal,cutoff_mask);
735 /* Update vectorial force */
736 fix3 = _mm_macc_ps(dx33,fscal,fix3);
737 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
738 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
740 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
741 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
742 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
746 fjptrA = f+j_coord_offsetA;
747 fjptrB = f+j_coord_offsetB;
748 fjptrC = f+j_coord_offsetC;
749 fjptrD = f+j_coord_offsetD;
751 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
752 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
753 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
755 /* Inner loop uses 344 flops */
761 /* Get j neighbor index, and coordinate index */
762 jnrlistA = jjnr[jidx];
763 jnrlistB = jjnr[jidx+1];
764 jnrlistC = jjnr[jidx+2];
765 jnrlistD = jjnr[jidx+3];
766 /* Sign of each element will be negative for non-real atoms.
767 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
768 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
770 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
771 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
772 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
773 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
774 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
775 j_coord_offsetA = DIM*jnrA;
776 j_coord_offsetB = DIM*jnrB;
777 j_coord_offsetC = DIM*jnrC;
778 j_coord_offsetD = DIM*jnrD;
780 /* load j atom coordinates */
781 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
782 x+j_coord_offsetC,x+j_coord_offsetD,
783 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
784 &jy2,&jz2,&jx3,&jy3,&jz3);
786 /* Calculate displacement vector */
787 dx00 = _mm_sub_ps(ix0,jx0);
788 dy00 = _mm_sub_ps(iy0,jy0);
789 dz00 = _mm_sub_ps(iz0,jz0);
790 dx11 = _mm_sub_ps(ix1,jx1);
791 dy11 = _mm_sub_ps(iy1,jy1);
792 dz11 = _mm_sub_ps(iz1,jz1);
793 dx12 = _mm_sub_ps(ix1,jx2);
794 dy12 = _mm_sub_ps(iy1,jy2);
795 dz12 = _mm_sub_ps(iz1,jz2);
796 dx13 = _mm_sub_ps(ix1,jx3);
797 dy13 = _mm_sub_ps(iy1,jy3);
798 dz13 = _mm_sub_ps(iz1,jz3);
799 dx21 = _mm_sub_ps(ix2,jx1);
800 dy21 = _mm_sub_ps(iy2,jy1);
801 dz21 = _mm_sub_ps(iz2,jz1);
802 dx22 = _mm_sub_ps(ix2,jx2);
803 dy22 = _mm_sub_ps(iy2,jy2);
804 dz22 = _mm_sub_ps(iz2,jz2);
805 dx23 = _mm_sub_ps(ix2,jx3);
806 dy23 = _mm_sub_ps(iy2,jy3);
807 dz23 = _mm_sub_ps(iz2,jz3);
808 dx31 = _mm_sub_ps(ix3,jx1);
809 dy31 = _mm_sub_ps(iy3,jy1);
810 dz31 = _mm_sub_ps(iz3,jz1);
811 dx32 = _mm_sub_ps(ix3,jx2);
812 dy32 = _mm_sub_ps(iy3,jy2);
813 dz32 = _mm_sub_ps(iz3,jz2);
814 dx33 = _mm_sub_ps(ix3,jx3);
815 dy33 = _mm_sub_ps(iy3,jy3);
816 dz33 = _mm_sub_ps(iz3,jz3);
818 /* Calculate squared distance and things based on it */
819 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
820 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
821 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
822 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
823 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
824 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
825 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
826 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
827 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
828 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
830 rinv11 = gmx_mm_invsqrt_ps(rsq11);
831 rinv12 = gmx_mm_invsqrt_ps(rsq12);
832 rinv13 = gmx_mm_invsqrt_ps(rsq13);
833 rinv21 = gmx_mm_invsqrt_ps(rsq21);
834 rinv22 = gmx_mm_invsqrt_ps(rsq22);
835 rinv23 = gmx_mm_invsqrt_ps(rsq23);
836 rinv31 = gmx_mm_invsqrt_ps(rsq31);
837 rinv32 = gmx_mm_invsqrt_ps(rsq32);
838 rinv33 = gmx_mm_invsqrt_ps(rsq33);
840 rinvsq00 = gmx_mm_inv_ps(rsq00);
841 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
842 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
843 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
844 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
845 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
846 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
847 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
848 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
849 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
851 fjx0 = _mm_setzero_ps();
852 fjy0 = _mm_setzero_ps();
853 fjz0 = _mm_setzero_ps();
854 fjx1 = _mm_setzero_ps();
855 fjy1 = _mm_setzero_ps();
856 fjz1 = _mm_setzero_ps();
857 fjx2 = _mm_setzero_ps();
858 fjy2 = _mm_setzero_ps();
859 fjz2 = _mm_setzero_ps();
860 fjx3 = _mm_setzero_ps();
861 fjy3 = _mm_setzero_ps();
862 fjz3 = _mm_setzero_ps();
864 /**************************
865 * CALCULATE INTERACTIONS *
866 **************************/
868 if (gmx_mm_any_lt(rsq00,rcutoff2))
871 /* LENNARD-JONES DISPERSION/REPULSION */
873 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
874 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
875 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
876 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
877 _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
878 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
880 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
882 /* Update potential sum for this i atom from the interaction with this j atom. */
883 vvdw = _mm_and_ps(vvdw,cutoff_mask);
884 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
885 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
889 fscal = _mm_and_ps(fscal,cutoff_mask);
891 fscal = _mm_andnot_ps(dummy_mask,fscal);
893 /* Update vectorial force */
894 fix0 = _mm_macc_ps(dx00,fscal,fix0);
895 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
896 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
898 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
899 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
900 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
904 /**************************
905 * CALCULATE INTERACTIONS *
906 **************************/
908 if (gmx_mm_any_lt(rsq11,rcutoff2))
911 r11 = _mm_mul_ps(rsq11,rinv11);
912 r11 = _mm_andnot_ps(dummy_mask,r11);
914 /* EWALD ELECTROSTATICS */
916 /* Analytical PME correction */
917 zeta2 = _mm_mul_ps(beta2,rsq11);
918 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
919 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
920 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
921 felec = _mm_mul_ps(qq11,felec);
922 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
923 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv11,sh_ewald));
924 velec = _mm_mul_ps(qq11,velec);
926 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
928 /* Update potential sum for this i atom from the interaction with this j atom. */
929 velec = _mm_and_ps(velec,cutoff_mask);
930 velec = _mm_andnot_ps(dummy_mask,velec);
931 velecsum = _mm_add_ps(velecsum,velec);
935 fscal = _mm_and_ps(fscal,cutoff_mask);
937 fscal = _mm_andnot_ps(dummy_mask,fscal);
939 /* Update vectorial force */
940 fix1 = _mm_macc_ps(dx11,fscal,fix1);
941 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
942 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
944 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
945 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
946 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
950 /**************************
951 * CALCULATE INTERACTIONS *
952 **************************/
954 if (gmx_mm_any_lt(rsq12,rcutoff2))
957 r12 = _mm_mul_ps(rsq12,rinv12);
958 r12 = _mm_andnot_ps(dummy_mask,r12);
960 /* EWALD ELECTROSTATICS */
962 /* Analytical PME correction */
963 zeta2 = _mm_mul_ps(beta2,rsq12);
964 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
965 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
966 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
967 felec = _mm_mul_ps(qq12,felec);
968 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
969 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv12,sh_ewald));
970 velec = _mm_mul_ps(qq12,velec);
972 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
974 /* Update potential sum for this i atom from the interaction with this j atom. */
975 velec = _mm_and_ps(velec,cutoff_mask);
976 velec = _mm_andnot_ps(dummy_mask,velec);
977 velecsum = _mm_add_ps(velecsum,velec);
981 fscal = _mm_and_ps(fscal,cutoff_mask);
983 fscal = _mm_andnot_ps(dummy_mask,fscal);
985 /* Update vectorial force */
986 fix1 = _mm_macc_ps(dx12,fscal,fix1);
987 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
988 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
990 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
991 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
992 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
996 /**************************
997 * CALCULATE INTERACTIONS *
998 **************************/
1000 if (gmx_mm_any_lt(rsq13,rcutoff2))
1003 r13 = _mm_mul_ps(rsq13,rinv13);
1004 r13 = _mm_andnot_ps(dummy_mask,r13);
1006 /* EWALD ELECTROSTATICS */
1008 /* Analytical PME correction */
1009 zeta2 = _mm_mul_ps(beta2,rsq13);
1010 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1011 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1012 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1013 felec = _mm_mul_ps(qq13,felec);
1014 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1015 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv13,sh_ewald));
1016 velec = _mm_mul_ps(qq13,velec);
1018 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1020 /* Update potential sum for this i atom from the interaction with this j atom. */
1021 velec = _mm_and_ps(velec,cutoff_mask);
1022 velec = _mm_andnot_ps(dummy_mask,velec);
1023 velecsum = _mm_add_ps(velecsum,velec);
1027 fscal = _mm_and_ps(fscal,cutoff_mask);
1029 fscal = _mm_andnot_ps(dummy_mask,fscal);
1031 /* Update vectorial force */
1032 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1033 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1034 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1036 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1037 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1038 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1042 /**************************
1043 * CALCULATE INTERACTIONS *
1044 **************************/
1046 if (gmx_mm_any_lt(rsq21,rcutoff2))
1049 r21 = _mm_mul_ps(rsq21,rinv21);
1050 r21 = _mm_andnot_ps(dummy_mask,r21);
1052 /* EWALD ELECTROSTATICS */
1054 /* Analytical PME correction */
1055 zeta2 = _mm_mul_ps(beta2,rsq21);
1056 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1057 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1058 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1059 felec = _mm_mul_ps(qq21,felec);
1060 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1061 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv21,sh_ewald));
1062 velec = _mm_mul_ps(qq21,velec);
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 /* Update vectorial force */
1078 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1079 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1080 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1082 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1083 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1084 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1088 /**************************
1089 * CALCULATE INTERACTIONS *
1090 **************************/
1092 if (gmx_mm_any_lt(rsq22,rcutoff2))
1095 r22 = _mm_mul_ps(rsq22,rinv22);
1096 r22 = _mm_andnot_ps(dummy_mask,r22);
1098 /* EWALD ELECTROSTATICS */
1100 /* Analytical PME correction */
1101 zeta2 = _mm_mul_ps(beta2,rsq22);
1102 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1103 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1104 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1105 felec = _mm_mul_ps(qq22,felec);
1106 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1107 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv22,sh_ewald));
1108 velec = _mm_mul_ps(qq22,velec);
1110 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1112 /* Update potential sum for this i atom from the interaction with this j atom. */
1113 velec = _mm_and_ps(velec,cutoff_mask);
1114 velec = _mm_andnot_ps(dummy_mask,velec);
1115 velecsum = _mm_add_ps(velecsum,velec);
1119 fscal = _mm_and_ps(fscal,cutoff_mask);
1121 fscal = _mm_andnot_ps(dummy_mask,fscal);
1123 /* Update vectorial force */
1124 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1125 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1126 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1128 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1129 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1130 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1134 /**************************
1135 * CALCULATE INTERACTIONS *
1136 **************************/
1138 if (gmx_mm_any_lt(rsq23,rcutoff2))
1141 r23 = _mm_mul_ps(rsq23,rinv23);
1142 r23 = _mm_andnot_ps(dummy_mask,r23);
1144 /* EWALD ELECTROSTATICS */
1146 /* Analytical PME correction */
1147 zeta2 = _mm_mul_ps(beta2,rsq23);
1148 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1149 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1150 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1151 felec = _mm_mul_ps(qq23,felec);
1152 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1153 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv23,sh_ewald));
1154 velec = _mm_mul_ps(qq23,velec);
1156 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1158 /* Update potential sum for this i atom from the interaction with this j atom. */
1159 velec = _mm_and_ps(velec,cutoff_mask);
1160 velec = _mm_andnot_ps(dummy_mask,velec);
1161 velecsum = _mm_add_ps(velecsum,velec);
1165 fscal = _mm_and_ps(fscal,cutoff_mask);
1167 fscal = _mm_andnot_ps(dummy_mask,fscal);
1169 /* Update vectorial force */
1170 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1171 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1172 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1174 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1175 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1176 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1180 /**************************
1181 * CALCULATE INTERACTIONS *
1182 **************************/
1184 if (gmx_mm_any_lt(rsq31,rcutoff2))
1187 r31 = _mm_mul_ps(rsq31,rinv31);
1188 r31 = _mm_andnot_ps(dummy_mask,r31);
1190 /* EWALD ELECTROSTATICS */
1192 /* Analytical PME correction */
1193 zeta2 = _mm_mul_ps(beta2,rsq31);
1194 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1195 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1196 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1197 felec = _mm_mul_ps(qq31,felec);
1198 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1199 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv31,sh_ewald));
1200 velec = _mm_mul_ps(qq31,velec);
1202 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1204 /* Update potential sum for this i atom from the interaction with this j atom. */
1205 velec = _mm_and_ps(velec,cutoff_mask);
1206 velec = _mm_andnot_ps(dummy_mask,velec);
1207 velecsum = _mm_add_ps(velecsum,velec);
1211 fscal = _mm_and_ps(fscal,cutoff_mask);
1213 fscal = _mm_andnot_ps(dummy_mask,fscal);
1215 /* Update vectorial force */
1216 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1217 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1218 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1220 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1221 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1222 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1226 /**************************
1227 * CALCULATE INTERACTIONS *
1228 **************************/
1230 if (gmx_mm_any_lt(rsq32,rcutoff2))
1233 r32 = _mm_mul_ps(rsq32,rinv32);
1234 r32 = _mm_andnot_ps(dummy_mask,r32);
1236 /* EWALD ELECTROSTATICS */
1238 /* Analytical PME correction */
1239 zeta2 = _mm_mul_ps(beta2,rsq32);
1240 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1241 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1242 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1243 felec = _mm_mul_ps(qq32,felec);
1244 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1245 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv32,sh_ewald));
1246 velec = _mm_mul_ps(qq32,velec);
1248 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1250 /* Update potential sum for this i atom from the interaction with this j atom. */
1251 velec = _mm_and_ps(velec,cutoff_mask);
1252 velec = _mm_andnot_ps(dummy_mask,velec);
1253 velecsum = _mm_add_ps(velecsum,velec);
1257 fscal = _mm_and_ps(fscal,cutoff_mask);
1259 fscal = _mm_andnot_ps(dummy_mask,fscal);
1261 /* Update vectorial force */
1262 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1263 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1264 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1266 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1267 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1268 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1272 /**************************
1273 * CALCULATE INTERACTIONS *
1274 **************************/
1276 if (gmx_mm_any_lt(rsq33,rcutoff2))
1279 r33 = _mm_mul_ps(rsq33,rinv33);
1280 r33 = _mm_andnot_ps(dummy_mask,r33);
1282 /* EWALD ELECTROSTATICS */
1284 /* Analytical PME correction */
1285 zeta2 = _mm_mul_ps(beta2,rsq33);
1286 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1287 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1288 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1289 felec = _mm_mul_ps(qq33,felec);
1290 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1291 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv33,sh_ewald));
1292 velec = _mm_mul_ps(qq33,velec);
1294 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1296 /* Update potential sum for this i atom from the interaction with this j atom. */
1297 velec = _mm_and_ps(velec,cutoff_mask);
1298 velec = _mm_andnot_ps(dummy_mask,velec);
1299 velecsum = _mm_add_ps(velecsum,velec);
1303 fscal = _mm_and_ps(fscal,cutoff_mask);
1305 fscal = _mm_andnot_ps(dummy_mask,fscal);
1307 /* Update vectorial force */
1308 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1309 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1310 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1312 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1313 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1314 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1318 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1319 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1320 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1321 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1323 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1324 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1325 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1327 /* Inner loop uses 353 flops */
1330 /* End of innermost loop */
1332 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1333 f+i_coord_offset,fshift+i_shift_offset);
1336 /* Update potential energies */
1337 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1338 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1340 /* Increment number of inner iterations */
1341 inneriter += j_index_end - j_index_start;
1343 /* Outer loop uses 26 flops */
1346 /* Increment number of outer iterations */
1349 /* Update outer/inner flops */
1351 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*353);
1354 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_avx_128_fma_single
1355 * Electrostatics interaction: Ewald
1356 * VdW interaction: LennardJones
1357 * Geometry: Water4-Water4
1358 * Calculate force/pot: Force
1361 nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_avx_128_fma_single
1362 (t_nblist * gmx_restrict nlist,
1363 rvec * gmx_restrict xx,
1364 rvec * gmx_restrict ff,
1365 t_forcerec * gmx_restrict fr,
1366 t_mdatoms * gmx_restrict mdatoms,
1367 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1368 t_nrnb * gmx_restrict nrnb)
1370 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1371 * just 0 for non-waters.
1372 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1373 * jnr indices corresponding to data put in the four positions in the SIMD register.
1375 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1376 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1377 int jnrA,jnrB,jnrC,jnrD;
1378 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1379 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1380 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1381 real rcutoff_scalar;
1382 real *shiftvec,*fshift,*x,*f;
1383 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1384 real scratch[4*DIM];
1385 __m128 fscal,rcutoff,rcutoff2,jidxall;
1387 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1389 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1391 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1393 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1394 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1395 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1396 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1397 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1398 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1399 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1400 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1401 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1402 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1403 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1404 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1405 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1406 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1407 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1408 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1409 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1410 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1411 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1412 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1415 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1418 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1419 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1421 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1422 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1424 __m128 dummy_mask,cutoff_mask;
1425 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1426 __m128 one = _mm_set1_ps(1.0);
1427 __m128 two = _mm_set1_ps(2.0);
1433 jindex = nlist->jindex;
1435 shiftidx = nlist->shift;
1437 shiftvec = fr->shift_vec[0];
1438 fshift = fr->fshift[0];
1439 facel = _mm_set1_ps(fr->epsfac);
1440 charge = mdatoms->chargeA;
1441 nvdwtype = fr->ntype;
1442 vdwparam = fr->nbfp;
1443 vdwtype = mdatoms->typeA;
1445 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1446 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
1447 beta2 = _mm_mul_ps(beta,beta);
1448 beta3 = _mm_mul_ps(beta,beta2);
1449 ewtab = fr->ic->tabq_coul_F;
1450 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1451 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1453 /* Setup water-specific parameters */
1454 inr = nlist->iinr[0];
1455 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1456 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1457 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1458 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1460 jq1 = _mm_set1_ps(charge[inr+1]);
1461 jq2 = _mm_set1_ps(charge[inr+2]);
1462 jq3 = _mm_set1_ps(charge[inr+3]);
1463 vdwjidx0A = 2*vdwtype[inr+0];
1464 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1465 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1466 qq11 = _mm_mul_ps(iq1,jq1);
1467 qq12 = _mm_mul_ps(iq1,jq2);
1468 qq13 = _mm_mul_ps(iq1,jq3);
1469 qq21 = _mm_mul_ps(iq2,jq1);
1470 qq22 = _mm_mul_ps(iq2,jq2);
1471 qq23 = _mm_mul_ps(iq2,jq3);
1472 qq31 = _mm_mul_ps(iq3,jq1);
1473 qq32 = _mm_mul_ps(iq3,jq2);
1474 qq33 = _mm_mul_ps(iq3,jq3);
1476 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1477 rcutoff_scalar = fr->rcoulomb;
1478 rcutoff = _mm_set1_ps(rcutoff_scalar);
1479 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1481 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
1482 rvdw = _mm_set1_ps(fr->rvdw);
1484 /* Avoid stupid compiler warnings */
1485 jnrA = jnrB = jnrC = jnrD = 0;
1486 j_coord_offsetA = 0;
1487 j_coord_offsetB = 0;
1488 j_coord_offsetC = 0;
1489 j_coord_offsetD = 0;
1494 for(iidx=0;iidx<4*DIM;iidx++)
1496 scratch[iidx] = 0.0;
1499 /* Start outer loop over neighborlists */
1500 for(iidx=0; iidx<nri; iidx++)
1502 /* Load shift vector for this list */
1503 i_shift_offset = DIM*shiftidx[iidx];
1505 /* Load limits for loop over neighbors */
1506 j_index_start = jindex[iidx];
1507 j_index_end = jindex[iidx+1];
1509 /* Get outer coordinate index */
1511 i_coord_offset = DIM*inr;
1513 /* Load i particle coords and add shift vector */
1514 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1515 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1517 fix0 = _mm_setzero_ps();
1518 fiy0 = _mm_setzero_ps();
1519 fiz0 = _mm_setzero_ps();
1520 fix1 = _mm_setzero_ps();
1521 fiy1 = _mm_setzero_ps();
1522 fiz1 = _mm_setzero_ps();
1523 fix2 = _mm_setzero_ps();
1524 fiy2 = _mm_setzero_ps();
1525 fiz2 = _mm_setzero_ps();
1526 fix3 = _mm_setzero_ps();
1527 fiy3 = _mm_setzero_ps();
1528 fiz3 = _mm_setzero_ps();
1530 /* Start inner kernel loop */
1531 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1534 /* Get j neighbor index, and coordinate index */
1536 jnrB = jjnr[jidx+1];
1537 jnrC = jjnr[jidx+2];
1538 jnrD = jjnr[jidx+3];
1539 j_coord_offsetA = DIM*jnrA;
1540 j_coord_offsetB = DIM*jnrB;
1541 j_coord_offsetC = DIM*jnrC;
1542 j_coord_offsetD = DIM*jnrD;
1544 /* load j atom coordinates */
1545 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1546 x+j_coord_offsetC,x+j_coord_offsetD,
1547 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1548 &jy2,&jz2,&jx3,&jy3,&jz3);
1550 /* Calculate displacement vector */
1551 dx00 = _mm_sub_ps(ix0,jx0);
1552 dy00 = _mm_sub_ps(iy0,jy0);
1553 dz00 = _mm_sub_ps(iz0,jz0);
1554 dx11 = _mm_sub_ps(ix1,jx1);
1555 dy11 = _mm_sub_ps(iy1,jy1);
1556 dz11 = _mm_sub_ps(iz1,jz1);
1557 dx12 = _mm_sub_ps(ix1,jx2);
1558 dy12 = _mm_sub_ps(iy1,jy2);
1559 dz12 = _mm_sub_ps(iz1,jz2);
1560 dx13 = _mm_sub_ps(ix1,jx3);
1561 dy13 = _mm_sub_ps(iy1,jy3);
1562 dz13 = _mm_sub_ps(iz1,jz3);
1563 dx21 = _mm_sub_ps(ix2,jx1);
1564 dy21 = _mm_sub_ps(iy2,jy1);
1565 dz21 = _mm_sub_ps(iz2,jz1);
1566 dx22 = _mm_sub_ps(ix2,jx2);
1567 dy22 = _mm_sub_ps(iy2,jy2);
1568 dz22 = _mm_sub_ps(iz2,jz2);
1569 dx23 = _mm_sub_ps(ix2,jx3);
1570 dy23 = _mm_sub_ps(iy2,jy3);
1571 dz23 = _mm_sub_ps(iz2,jz3);
1572 dx31 = _mm_sub_ps(ix3,jx1);
1573 dy31 = _mm_sub_ps(iy3,jy1);
1574 dz31 = _mm_sub_ps(iz3,jz1);
1575 dx32 = _mm_sub_ps(ix3,jx2);
1576 dy32 = _mm_sub_ps(iy3,jy2);
1577 dz32 = _mm_sub_ps(iz3,jz2);
1578 dx33 = _mm_sub_ps(ix3,jx3);
1579 dy33 = _mm_sub_ps(iy3,jy3);
1580 dz33 = _mm_sub_ps(iz3,jz3);
1582 /* Calculate squared distance and things based on it */
1583 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1584 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1585 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1586 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1587 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1588 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1589 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1590 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1591 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1592 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1594 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1595 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1596 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1597 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1598 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1599 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1600 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1601 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1602 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1604 rinvsq00 = gmx_mm_inv_ps(rsq00);
1605 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1606 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1607 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1608 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1609 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1610 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1611 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1612 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1613 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1615 fjx0 = _mm_setzero_ps();
1616 fjy0 = _mm_setzero_ps();
1617 fjz0 = _mm_setzero_ps();
1618 fjx1 = _mm_setzero_ps();
1619 fjy1 = _mm_setzero_ps();
1620 fjz1 = _mm_setzero_ps();
1621 fjx2 = _mm_setzero_ps();
1622 fjy2 = _mm_setzero_ps();
1623 fjz2 = _mm_setzero_ps();
1624 fjx3 = _mm_setzero_ps();
1625 fjy3 = _mm_setzero_ps();
1626 fjz3 = _mm_setzero_ps();
1628 /**************************
1629 * CALCULATE INTERACTIONS *
1630 **************************/
1632 if (gmx_mm_any_lt(rsq00,rcutoff2))
1635 /* LENNARD-JONES DISPERSION/REPULSION */
1637 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1638 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1640 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1644 fscal = _mm_and_ps(fscal,cutoff_mask);
1646 /* Update vectorial force */
1647 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1648 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1649 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1651 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1652 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1653 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1657 /**************************
1658 * CALCULATE INTERACTIONS *
1659 **************************/
1661 if (gmx_mm_any_lt(rsq11,rcutoff2))
1664 r11 = _mm_mul_ps(rsq11,rinv11);
1666 /* EWALD ELECTROSTATICS */
1668 /* Analytical PME correction */
1669 zeta2 = _mm_mul_ps(beta2,rsq11);
1670 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1671 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1672 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1673 felec = _mm_mul_ps(qq11,felec);
1675 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1679 fscal = _mm_and_ps(fscal,cutoff_mask);
1681 /* Update vectorial force */
1682 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1683 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1684 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1686 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1687 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1688 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1692 /**************************
1693 * CALCULATE INTERACTIONS *
1694 **************************/
1696 if (gmx_mm_any_lt(rsq12,rcutoff2))
1699 r12 = _mm_mul_ps(rsq12,rinv12);
1701 /* EWALD ELECTROSTATICS */
1703 /* Analytical PME correction */
1704 zeta2 = _mm_mul_ps(beta2,rsq12);
1705 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1706 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1707 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1708 felec = _mm_mul_ps(qq12,felec);
1710 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1714 fscal = _mm_and_ps(fscal,cutoff_mask);
1716 /* Update vectorial force */
1717 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1718 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1719 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1721 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1722 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1723 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1727 /**************************
1728 * CALCULATE INTERACTIONS *
1729 **************************/
1731 if (gmx_mm_any_lt(rsq13,rcutoff2))
1734 r13 = _mm_mul_ps(rsq13,rinv13);
1736 /* EWALD ELECTROSTATICS */
1738 /* Analytical PME correction */
1739 zeta2 = _mm_mul_ps(beta2,rsq13);
1740 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1741 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1742 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1743 felec = _mm_mul_ps(qq13,felec);
1745 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1749 fscal = _mm_and_ps(fscal,cutoff_mask);
1751 /* Update vectorial force */
1752 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1753 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1754 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1756 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1757 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1758 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1762 /**************************
1763 * CALCULATE INTERACTIONS *
1764 **************************/
1766 if (gmx_mm_any_lt(rsq21,rcutoff2))
1769 r21 = _mm_mul_ps(rsq21,rinv21);
1771 /* EWALD ELECTROSTATICS */
1773 /* Analytical PME correction */
1774 zeta2 = _mm_mul_ps(beta2,rsq21);
1775 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1776 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1777 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1778 felec = _mm_mul_ps(qq21,felec);
1780 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1784 fscal = _mm_and_ps(fscal,cutoff_mask);
1786 /* Update vectorial force */
1787 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1788 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1789 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1791 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1792 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1793 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1797 /**************************
1798 * CALCULATE INTERACTIONS *
1799 **************************/
1801 if (gmx_mm_any_lt(rsq22,rcutoff2))
1804 r22 = _mm_mul_ps(rsq22,rinv22);
1806 /* EWALD ELECTROSTATICS */
1808 /* Analytical PME correction */
1809 zeta2 = _mm_mul_ps(beta2,rsq22);
1810 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1811 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1812 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1813 felec = _mm_mul_ps(qq22,felec);
1815 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1819 fscal = _mm_and_ps(fscal,cutoff_mask);
1821 /* Update vectorial force */
1822 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1823 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1824 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1826 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1827 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1828 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1832 /**************************
1833 * CALCULATE INTERACTIONS *
1834 **************************/
1836 if (gmx_mm_any_lt(rsq23,rcutoff2))
1839 r23 = _mm_mul_ps(rsq23,rinv23);
1841 /* EWALD ELECTROSTATICS */
1843 /* Analytical PME correction */
1844 zeta2 = _mm_mul_ps(beta2,rsq23);
1845 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1846 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1847 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1848 felec = _mm_mul_ps(qq23,felec);
1850 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1854 fscal = _mm_and_ps(fscal,cutoff_mask);
1856 /* Update vectorial force */
1857 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1858 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1859 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1861 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1862 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1863 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1867 /**************************
1868 * CALCULATE INTERACTIONS *
1869 **************************/
1871 if (gmx_mm_any_lt(rsq31,rcutoff2))
1874 r31 = _mm_mul_ps(rsq31,rinv31);
1876 /* EWALD ELECTROSTATICS */
1878 /* Analytical PME correction */
1879 zeta2 = _mm_mul_ps(beta2,rsq31);
1880 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1881 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1882 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1883 felec = _mm_mul_ps(qq31,felec);
1885 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1889 fscal = _mm_and_ps(fscal,cutoff_mask);
1891 /* Update vectorial force */
1892 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1893 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1894 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1896 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1897 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1898 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1902 /**************************
1903 * CALCULATE INTERACTIONS *
1904 **************************/
1906 if (gmx_mm_any_lt(rsq32,rcutoff2))
1909 r32 = _mm_mul_ps(rsq32,rinv32);
1911 /* EWALD ELECTROSTATICS */
1913 /* Analytical PME correction */
1914 zeta2 = _mm_mul_ps(beta2,rsq32);
1915 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1916 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1917 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1918 felec = _mm_mul_ps(qq32,felec);
1920 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1924 fscal = _mm_and_ps(fscal,cutoff_mask);
1926 /* Update vectorial force */
1927 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1928 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1929 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1931 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1932 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1933 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1937 /**************************
1938 * CALCULATE INTERACTIONS *
1939 **************************/
1941 if (gmx_mm_any_lt(rsq33,rcutoff2))
1944 r33 = _mm_mul_ps(rsq33,rinv33);
1946 /* EWALD ELECTROSTATICS */
1948 /* Analytical PME correction */
1949 zeta2 = _mm_mul_ps(beta2,rsq33);
1950 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1951 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1952 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1953 felec = _mm_mul_ps(qq33,felec);
1955 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1959 fscal = _mm_and_ps(fscal,cutoff_mask);
1961 /* Update vectorial force */
1962 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1963 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1964 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1966 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1967 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1968 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1972 fjptrA = f+j_coord_offsetA;
1973 fjptrB = f+j_coord_offsetB;
1974 fjptrC = f+j_coord_offsetC;
1975 fjptrD = f+j_coord_offsetD;
1977 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1978 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1979 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1981 /* Inner loop uses 315 flops */
1984 if(jidx<j_index_end)
1987 /* Get j neighbor index, and coordinate index */
1988 jnrlistA = jjnr[jidx];
1989 jnrlistB = jjnr[jidx+1];
1990 jnrlistC = jjnr[jidx+2];
1991 jnrlistD = jjnr[jidx+3];
1992 /* Sign of each element will be negative for non-real atoms.
1993 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1994 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1996 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1997 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1998 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1999 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2000 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2001 j_coord_offsetA = DIM*jnrA;
2002 j_coord_offsetB = DIM*jnrB;
2003 j_coord_offsetC = DIM*jnrC;
2004 j_coord_offsetD = DIM*jnrD;
2006 /* load j atom coordinates */
2007 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2008 x+j_coord_offsetC,x+j_coord_offsetD,
2009 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2010 &jy2,&jz2,&jx3,&jy3,&jz3);
2012 /* Calculate displacement vector */
2013 dx00 = _mm_sub_ps(ix0,jx0);
2014 dy00 = _mm_sub_ps(iy0,jy0);
2015 dz00 = _mm_sub_ps(iz0,jz0);
2016 dx11 = _mm_sub_ps(ix1,jx1);
2017 dy11 = _mm_sub_ps(iy1,jy1);
2018 dz11 = _mm_sub_ps(iz1,jz1);
2019 dx12 = _mm_sub_ps(ix1,jx2);
2020 dy12 = _mm_sub_ps(iy1,jy2);
2021 dz12 = _mm_sub_ps(iz1,jz2);
2022 dx13 = _mm_sub_ps(ix1,jx3);
2023 dy13 = _mm_sub_ps(iy1,jy3);
2024 dz13 = _mm_sub_ps(iz1,jz3);
2025 dx21 = _mm_sub_ps(ix2,jx1);
2026 dy21 = _mm_sub_ps(iy2,jy1);
2027 dz21 = _mm_sub_ps(iz2,jz1);
2028 dx22 = _mm_sub_ps(ix2,jx2);
2029 dy22 = _mm_sub_ps(iy2,jy2);
2030 dz22 = _mm_sub_ps(iz2,jz2);
2031 dx23 = _mm_sub_ps(ix2,jx3);
2032 dy23 = _mm_sub_ps(iy2,jy3);
2033 dz23 = _mm_sub_ps(iz2,jz3);
2034 dx31 = _mm_sub_ps(ix3,jx1);
2035 dy31 = _mm_sub_ps(iy3,jy1);
2036 dz31 = _mm_sub_ps(iz3,jz1);
2037 dx32 = _mm_sub_ps(ix3,jx2);
2038 dy32 = _mm_sub_ps(iy3,jy2);
2039 dz32 = _mm_sub_ps(iz3,jz2);
2040 dx33 = _mm_sub_ps(ix3,jx3);
2041 dy33 = _mm_sub_ps(iy3,jy3);
2042 dz33 = _mm_sub_ps(iz3,jz3);
2044 /* Calculate squared distance and things based on it */
2045 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2046 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2047 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2048 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2049 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2050 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2051 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2052 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2053 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2054 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2056 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2057 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2058 rinv13 = gmx_mm_invsqrt_ps(rsq13);
2059 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2060 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2061 rinv23 = gmx_mm_invsqrt_ps(rsq23);
2062 rinv31 = gmx_mm_invsqrt_ps(rsq31);
2063 rinv32 = gmx_mm_invsqrt_ps(rsq32);
2064 rinv33 = gmx_mm_invsqrt_ps(rsq33);
2066 rinvsq00 = gmx_mm_inv_ps(rsq00);
2067 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
2068 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2069 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
2070 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2071 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2072 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
2073 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
2074 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
2075 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
2077 fjx0 = _mm_setzero_ps();
2078 fjy0 = _mm_setzero_ps();
2079 fjz0 = _mm_setzero_ps();
2080 fjx1 = _mm_setzero_ps();
2081 fjy1 = _mm_setzero_ps();
2082 fjz1 = _mm_setzero_ps();
2083 fjx2 = _mm_setzero_ps();
2084 fjy2 = _mm_setzero_ps();
2085 fjz2 = _mm_setzero_ps();
2086 fjx3 = _mm_setzero_ps();
2087 fjy3 = _mm_setzero_ps();
2088 fjz3 = _mm_setzero_ps();
2090 /**************************
2091 * CALCULATE INTERACTIONS *
2092 **************************/
2094 if (gmx_mm_any_lt(rsq00,rcutoff2))
2097 /* LENNARD-JONES DISPERSION/REPULSION */
2099 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2100 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
2102 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
2106 fscal = _mm_and_ps(fscal,cutoff_mask);
2108 fscal = _mm_andnot_ps(dummy_mask,fscal);
2110 /* Update vectorial force */
2111 fix0 = _mm_macc_ps(dx00,fscal,fix0);
2112 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
2113 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
2115 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
2116 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
2117 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
2121 /**************************
2122 * CALCULATE INTERACTIONS *
2123 **************************/
2125 if (gmx_mm_any_lt(rsq11,rcutoff2))
2128 r11 = _mm_mul_ps(rsq11,rinv11);
2129 r11 = _mm_andnot_ps(dummy_mask,r11);
2131 /* EWALD ELECTROSTATICS */
2133 /* Analytical PME correction */
2134 zeta2 = _mm_mul_ps(beta2,rsq11);
2135 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
2136 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2137 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2138 felec = _mm_mul_ps(qq11,felec);
2140 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2144 fscal = _mm_and_ps(fscal,cutoff_mask);
2146 fscal = _mm_andnot_ps(dummy_mask,fscal);
2148 /* Update vectorial force */
2149 fix1 = _mm_macc_ps(dx11,fscal,fix1);
2150 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
2151 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
2153 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
2154 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
2155 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
2159 /**************************
2160 * CALCULATE INTERACTIONS *
2161 **************************/
2163 if (gmx_mm_any_lt(rsq12,rcutoff2))
2166 r12 = _mm_mul_ps(rsq12,rinv12);
2167 r12 = _mm_andnot_ps(dummy_mask,r12);
2169 /* EWALD ELECTROSTATICS */
2171 /* Analytical PME correction */
2172 zeta2 = _mm_mul_ps(beta2,rsq12);
2173 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
2174 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2175 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2176 felec = _mm_mul_ps(qq12,felec);
2178 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2182 fscal = _mm_and_ps(fscal,cutoff_mask);
2184 fscal = _mm_andnot_ps(dummy_mask,fscal);
2186 /* Update vectorial force */
2187 fix1 = _mm_macc_ps(dx12,fscal,fix1);
2188 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
2189 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
2191 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
2192 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
2193 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
2197 /**************************
2198 * CALCULATE INTERACTIONS *
2199 **************************/
2201 if (gmx_mm_any_lt(rsq13,rcutoff2))
2204 r13 = _mm_mul_ps(rsq13,rinv13);
2205 r13 = _mm_andnot_ps(dummy_mask,r13);
2207 /* EWALD ELECTROSTATICS */
2209 /* Analytical PME correction */
2210 zeta2 = _mm_mul_ps(beta2,rsq13);
2211 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
2212 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2213 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2214 felec = _mm_mul_ps(qq13,felec);
2216 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
2220 fscal = _mm_and_ps(fscal,cutoff_mask);
2222 fscal = _mm_andnot_ps(dummy_mask,fscal);
2224 /* Update vectorial force */
2225 fix1 = _mm_macc_ps(dx13,fscal,fix1);
2226 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
2227 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
2229 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
2230 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
2231 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
2235 /**************************
2236 * CALCULATE INTERACTIONS *
2237 **************************/
2239 if (gmx_mm_any_lt(rsq21,rcutoff2))
2242 r21 = _mm_mul_ps(rsq21,rinv21);
2243 r21 = _mm_andnot_ps(dummy_mask,r21);
2245 /* EWALD ELECTROSTATICS */
2247 /* Analytical PME correction */
2248 zeta2 = _mm_mul_ps(beta2,rsq21);
2249 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
2250 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2251 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2252 felec = _mm_mul_ps(qq21,felec);
2254 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2258 fscal = _mm_and_ps(fscal,cutoff_mask);
2260 fscal = _mm_andnot_ps(dummy_mask,fscal);
2262 /* Update vectorial force */
2263 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2264 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2265 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2267 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2268 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2269 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2273 /**************************
2274 * CALCULATE INTERACTIONS *
2275 **************************/
2277 if (gmx_mm_any_lt(rsq22,rcutoff2))
2280 r22 = _mm_mul_ps(rsq22,rinv22);
2281 r22 = _mm_andnot_ps(dummy_mask,r22);
2283 /* EWALD ELECTROSTATICS */
2285 /* Analytical PME correction */
2286 zeta2 = _mm_mul_ps(beta2,rsq22);
2287 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
2288 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2289 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2290 felec = _mm_mul_ps(qq22,felec);
2292 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2296 fscal = _mm_and_ps(fscal,cutoff_mask);
2298 fscal = _mm_andnot_ps(dummy_mask,fscal);
2300 /* Update vectorial force */
2301 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2302 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2303 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2305 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2306 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2307 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2311 /**************************
2312 * CALCULATE INTERACTIONS *
2313 **************************/
2315 if (gmx_mm_any_lt(rsq23,rcutoff2))
2318 r23 = _mm_mul_ps(rsq23,rinv23);
2319 r23 = _mm_andnot_ps(dummy_mask,r23);
2321 /* EWALD ELECTROSTATICS */
2323 /* Analytical PME correction */
2324 zeta2 = _mm_mul_ps(beta2,rsq23);
2325 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
2326 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2327 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2328 felec = _mm_mul_ps(qq23,felec);
2330 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2334 fscal = _mm_and_ps(fscal,cutoff_mask);
2336 fscal = _mm_andnot_ps(dummy_mask,fscal);
2338 /* Update vectorial force */
2339 fix2 = _mm_macc_ps(dx23,fscal,fix2);
2340 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
2341 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
2343 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
2344 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
2345 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
2349 /**************************
2350 * CALCULATE INTERACTIONS *
2351 **************************/
2353 if (gmx_mm_any_lt(rsq31,rcutoff2))
2356 r31 = _mm_mul_ps(rsq31,rinv31);
2357 r31 = _mm_andnot_ps(dummy_mask,r31);
2359 /* EWALD ELECTROSTATICS */
2361 /* Analytical PME correction */
2362 zeta2 = _mm_mul_ps(beta2,rsq31);
2363 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
2364 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2365 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2366 felec = _mm_mul_ps(qq31,felec);
2368 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2372 fscal = _mm_and_ps(fscal,cutoff_mask);
2374 fscal = _mm_andnot_ps(dummy_mask,fscal);
2376 /* Update vectorial force */
2377 fix3 = _mm_macc_ps(dx31,fscal,fix3);
2378 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
2379 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
2381 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
2382 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
2383 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
2387 /**************************
2388 * CALCULATE INTERACTIONS *
2389 **************************/
2391 if (gmx_mm_any_lt(rsq32,rcutoff2))
2394 r32 = _mm_mul_ps(rsq32,rinv32);
2395 r32 = _mm_andnot_ps(dummy_mask,r32);
2397 /* EWALD ELECTROSTATICS */
2399 /* Analytical PME correction */
2400 zeta2 = _mm_mul_ps(beta2,rsq32);
2401 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
2402 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2403 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2404 felec = _mm_mul_ps(qq32,felec);
2406 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2410 fscal = _mm_and_ps(fscal,cutoff_mask);
2412 fscal = _mm_andnot_ps(dummy_mask,fscal);
2414 /* Update vectorial force */
2415 fix3 = _mm_macc_ps(dx32,fscal,fix3);
2416 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
2417 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2419 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2420 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2421 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2425 /**************************
2426 * CALCULATE INTERACTIONS *
2427 **************************/
2429 if (gmx_mm_any_lt(rsq33,rcutoff2))
2432 r33 = _mm_mul_ps(rsq33,rinv33);
2433 r33 = _mm_andnot_ps(dummy_mask,r33);
2435 /* EWALD ELECTROSTATICS */
2437 /* Analytical PME correction */
2438 zeta2 = _mm_mul_ps(beta2,rsq33);
2439 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
2440 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2441 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2442 felec = _mm_mul_ps(qq33,felec);
2444 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2448 fscal = _mm_and_ps(fscal,cutoff_mask);
2450 fscal = _mm_andnot_ps(dummy_mask,fscal);
2452 /* Update vectorial force */
2453 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2454 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2455 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2457 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2458 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2459 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2463 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2464 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2465 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2466 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2468 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2469 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2470 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2472 /* Inner loop uses 324 flops */
2475 /* End of innermost loop */
2477 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2478 f+i_coord_offset,fshift+i_shift_offset);
2480 /* Increment number of inner iterations */
2481 inneriter += j_index_end - j_index_start;
2483 /* Outer loop uses 24 flops */
2486 /* Increment number of outer iterations */
2489 /* Update outer/inner flops */
2491 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*324);