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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_VF_avx_128_fma_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_VF_avx_128_fma_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
94 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
95 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
96 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
97 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
98 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
99 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
100 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
101 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
102 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
103 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
104 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
105 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
106 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
107 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
108 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
109 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
112 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
115 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
116 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
118 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
119 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
121 __m128 dummy_mask,cutoff_mask;
122 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
123 __m128 one = _mm_set1_ps(1.0);
124 __m128 two = _mm_set1_ps(2.0);
130 jindex = nlist->jindex;
132 shiftidx = nlist->shift;
134 shiftvec = fr->shift_vec[0];
135 fshift = fr->fshift[0];
136 facel = _mm_set1_ps(fr->epsfac);
137 charge = mdatoms->chargeA;
138 nvdwtype = fr->ntype;
140 vdwtype = mdatoms->typeA;
142 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
143 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
144 beta2 = _mm_mul_ps(beta,beta);
145 beta3 = _mm_mul_ps(beta,beta2);
146 ewtab = fr->ic->tabq_coul_FDV0;
147 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
148 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
150 /* Setup water-specific parameters */
151 inr = nlist->iinr[0];
152 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
153 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
154 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
155 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
157 jq1 = _mm_set1_ps(charge[inr+1]);
158 jq2 = _mm_set1_ps(charge[inr+2]);
159 jq3 = _mm_set1_ps(charge[inr+3]);
160 vdwjidx0A = 2*vdwtype[inr+0];
161 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
162 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
163 qq11 = _mm_mul_ps(iq1,jq1);
164 qq12 = _mm_mul_ps(iq1,jq2);
165 qq13 = _mm_mul_ps(iq1,jq3);
166 qq21 = _mm_mul_ps(iq2,jq1);
167 qq22 = _mm_mul_ps(iq2,jq2);
168 qq23 = _mm_mul_ps(iq2,jq3);
169 qq31 = _mm_mul_ps(iq3,jq1);
170 qq32 = _mm_mul_ps(iq3,jq2);
171 qq33 = _mm_mul_ps(iq3,jq3);
173 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
174 rcutoff_scalar = fr->rcoulomb;
175 rcutoff = _mm_set1_ps(rcutoff_scalar);
176 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
178 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
179 rvdw = _mm_set1_ps(fr->rvdw);
181 /* Avoid stupid compiler warnings */
182 jnrA = jnrB = jnrC = jnrD = 0;
191 for(iidx=0;iidx<4*DIM;iidx++)
196 /* Start outer loop over neighborlists */
197 for(iidx=0; iidx<nri; iidx++)
199 /* Load shift vector for this list */
200 i_shift_offset = DIM*shiftidx[iidx];
202 /* Load limits for loop over neighbors */
203 j_index_start = jindex[iidx];
204 j_index_end = jindex[iidx+1];
206 /* Get outer coordinate index */
208 i_coord_offset = DIM*inr;
210 /* Load i particle coords and add shift vector */
211 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
212 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
214 fix0 = _mm_setzero_ps();
215 fiy0 = _mm_setzero_ps();
216 fiz0 = _mm_setzero_ps();
217 fix1 = _mm_setzero_ps();
218 fiy1 = _mm_setzero_ps();
219 fiz1 = _mm_setzero_ps();
220 fix2 = _mm_setzero_ps();
221 fiy2 = _mm_setzero_ps();
222 fiz2 = _mm_setzero_ps();
223 fix3 = _mm_setzero_ps();
224 fiy3 = _mm_setzero_ps();
225 fiz3 = _mm_setzero_ps();
227 /* Reset potential sums */
228 velecsum = _mm_setzero_ps();
229 vvdwsum = _mm_setzero_ps();
231 /* Start inner kernel loop */
232 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
235 /* Get j neighbor index, and coordinate index */
240 j_coord_offsetA = DIM*jnrA;
241 j_coord_offsetB = DIM*jnrB;
242 j_coord_offsetC = DIM*jnrC;
243 j_coord_offsetD = DIM*jnrD;
245 /* load j atom coordinates */
246 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
247 x+j_coord_offsetC,x+j_coord_offsetD,
248 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
249 &jy2,&jz2,&jx3,&jy3,&jz3);
251 /* Calculate displacement vector */
252 dx00 = _mm_sub_ps(ix0,jx0);
253 dy00 = _mm_sub_ps(iy0,jy0);
254 dz00 = _mm_sub_ps(iz0,jz0);
255 dx11 = _mm_sub_ps(ix1,jx1);
256 dy11 = _mm_sub_ps(iy1,jy1);
257 dz11 = _mm_sub_ps(iz1,jz1);
258 dx12 = _mm_sub_ps(ix1,jx2);
259 dy12 = _mm_sub_ps(iy1,jy2);
260 dz12 = _mm_sub_ps(iz1,jz2);
261 dx13 = _mm_sub_ps(ix1,jx3);
262 dy13 = _mm_sub_ps(iy1,jy3);
263 dz13 = _mm_sub_ps(iz1,jz3);
264 dx21 = _mm_sub_ps(ix2,jx1);
265 dy21 = _mm_sub_ps(iy2,jy1);
266 dz21 = _mm_sub_ps(iz2,jz1);
267 dx22 = _mm_sub_ps(ix2,jx2);
268 dy22 = _mm_sub_ps(iy2,jy2);
269 dz22 = _mm_sub_ps(iz2,jz2);
270 dx23 = _mm_sub_ps(ix2,jx3);
271 dy23 = _mm_sub_ps(iy2,jy3);
272 dz23 = _mm_sub_ps(iz2,jz3);
273 dx31 = _mm_sub_ps(ix3,jx1);
274 dy31 = _mm_sub_ps(iy3,jy1);
275 dz31 = _mm_sub_ps(iz3,jz1);
276 dx32 = _mm_sub_ps(ix3,jx2);
277 dy32 = _mm_sub_ps(iy3,jy2);
278 dz32 = _mm_sub_ps(iz3,jz2);
279 dx33 = _mm_sub_ps(ix3,jx3);
280 dy33 = _mm_sub_ps(iy3,jy3);
281 dz33 = _mm_sub_ps(iz3,jz3);
283 /* Calculate squared distance and things based on it */
284 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
285 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
286 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
287 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
288 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
289 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
290 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
291 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
292 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
293 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
295 rinv11 = gmx_mm_invsqrt_ps(rsq11);
296 rinv12 = gmx_mm_invsqrt_ps(rsq12);
297 rinv13 = gmx_mm_invsqrt_ps(rsq13);
298 rinv21 = gmx_mm_invsqrt_ps(rsq21);
299 rinv22 = gmx_mm_invsqrt_ps(rsq22);
300 rinv23 = gmx_mm_invsqrt_ps(rsq23);
301 rinv31 = gmx_mm_invsqrt_ps(rsq31);
302 rinv32 = gmx_mm_invsqrt_ps(rsq32);
303 rinv33 = gmx_mm_invsqrt_ps(rsq33);
305 rinvsq00 = gmx_mm_inv_ps(rsq00);
306 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
307 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
308 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
309 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
310 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
311 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
312 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
313 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
314 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
316 fjx0 = _mm_setzero_ps();
317 fjy0 = _mm_setzero_ps();
318 fjz0 = _mm_setzero_ps();
319 fjx1 = _mm_setzero_ps();
320 fjy1 = _mm_setzero_ps();
321 fjz1 = _mm_setzero_ps();
322 fjx2 = _mm_setzero_ps();
323 fjy2 = _mm_setzero_ps();
324 fjz2 = _mm_setzero_ps();
325 fjx3 = _mm_setzero_ps();
326 fjy3 = _mm_setzero_ps();
327 fjz3 = _mm_setzero_ps();
329 /**************************
330 * CALCULATE INTERACTIONS *
331 **************************/
333 if (gmx_mm_any_lt(rsq00,rcutoff2))
336 /* LENNARD-JONES DISPERSION/REPULSION */
338 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
339 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
340 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
341 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
342 _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
343 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
345 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
347 /* Update potential sum for this i atom from the interaction with this j atom. */
348 vvdw = _mm_and_ps(vvdw,cutoff_mask);
349 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
353 fscal = _mm_and_ps(fscal,cutoff_mask);
355 /* Update vectorial force */
356 fix0 = _mm_macc_ps(dx00,fscal,fix0);
357 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
358 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
360 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
361 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
362 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
366 /**************************
367 * CALCULATE INTERACTIONS *
368 **************************/
370 if (gmx_mm_any_lt(rsq11,rcutoff2))
373 r11 = _mm_mul_ps(rsq11,rinv11);
375 /* EWALD ELECTROSTATICS */
377 /* Analytical PME correction */
378 zeta2 = _mm_mul_ps(beta2,rsq11);
379 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
380 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
381 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
382 felec = _mm_mul_ps(qq11,felec);
383 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
384 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv11,sh_ewald));
385 velec = _mm_mul_ps(qq11,velec);
387 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
389 /* Update potential sum for this i atom from the interaction with this j atom. */
390 velec = _mm_and_ps(velec,cutoff_mask);
391 velecsum = _mm_add_ps(velecsum,velec);
395 fscal = _mm_and_ps(fscal,cutoff_mask);
397 /* Update vectorial force */
398 fix1 = _mm_macc_ps(dx11,fscal,fix1);
399 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
400 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
402 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
403 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
404 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
408 /**************************
409 * CALCULATE INTERACTIONS *
410 **************************/
412 if (gmx_mm_any_lt(rsq12,rcutoff2))
415 r12 = _mm_mul_ps(rsq12,rinv12);
417 /* EWALD ELECTROSTATICS */
419 /* Analytical PME correction */
420 zeta2 = _mm_mul_ps(beta2,rsq12);
421 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
422 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
423 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
424 felec = _mm_mul_ps(qq12,felec);
425 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
426 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv12,sh_ewald));
427 velec = _mm_mul_ps(qq12,velec);
429 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
431 /* Update potential sum for this i atom from the interaction with this j atom. */
432 velec = _mm_and_ps(velec,cutoff_mask);
433 velecsum = _mm_add_ps(velecsum,velec);
437 fscal = _mm_and_ps(fscal,cutoff_mask);
439 /* Update vectorial force */
440 fix1 = _mm_macc_ps(dx12,fscal,fix1);
441 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
442 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
444 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
445 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
446 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
450 /**************************
451 * CALCULATE INTERACTIONS *
452 **************************/
454 if (gmx_mm_any_lt(rsq13,rcutoff2))
457 r13 = _mm_mul_ps(rsq13,rinv13);
459 /* EWALD ELECTROSTATICS */
461 /* Analytical PME correction */
462 zeta2 = _mm_mul_ps(beta2,rsq13);
463 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
464 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
465 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
466 felec = _mm_mul_ps(qq13,felec);
467 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
468 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv13,sh_ewald));
469 velec = _mm_mul_ps(qq13,velec);
471 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
473 /* Update potential sum for this i atom from the interaction with this j atom. */
474 velec = _mm_and_ps(velec,cutoff_mask);
475 velecsum = _mm_add_ps(velecsum,velec);
479 fscal = _mm_and_ps(fscal,cutoff_mask);
481 /* Update vectorial force */
482 fix1 = _mm_macc_ps(dx13,fscal,fix1);
483 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
484 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
486 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
487 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
488 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
492 /**************************
493 * CALCULATE INTERACTIONS *
494 **************************/
496 if (gmx_mm_any_lt(rsq21,rcutoff2))
499 r21 = _mm_mul_ps(rsq21,rinv21);
501 /* EWALD ELECTROSTATICS */
503 /* Analytical PME correction */
504 zeta2 = _mm_mul_ps(beta2,rsq21);
505 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
506 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
507 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
508 felec = _mm_mul_ps(qq21,felec);
509 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
510 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv21,sh_ewald));
511 velec = _mm_mul_ps(qq21,velec);
513 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
515 /* Update potential sum for this i atom from the interaction with this j atom. */
516 velec = _mm_and_ps(velec,cutoff_mask);
517 velecsum = _mm_add_ps(velecsum,velec);
521 fscal = _mm_and_ps(fscal,cutoff_mask);
523 /* Update vectorial force */
524 fix2 = _mm_macc_ps(dx21,fscal,fix2);
525 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
526 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
528 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
529 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
530 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
534 /**************************
535 * CALCULATE INTERACTIONS *
536 **************************/
538 if (gmx_mm_any_lt(rsq22,rcutoff2))
541 r22 = _mm_mul_ps(rsq22,rinv22);
543 /* EWALD ELECTROSTATICS */
545 /* Analytical PME correction */
546 zeta2 = _mm_mul_ps(beta2,rsq22);
547 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
548 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
549 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
550 felec = _mm_mul_ps(qq22,felec);
551 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
552 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv22,sh_ewald));
553 velec = _mm_mul_ps(qq22,velec);
555 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
557 /* Update potential sum for this i atom from the interaction with this j atom. */
558 velec = _mm_and_ps(velec,cutoff_mask);
559 velecsum = _mm_add_ps(velecsum,velec);
563 fscal = _mm_and_ps(fscal,cutoff_mask);
565 /* Update vectorial force */
566 fix2 = _mm_macc_ps(dx22,fscal,fix2);
567 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
568 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
570 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
571 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
572 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
576 /**************************
577 * CALCULATE INTERACTIONS *
578 **************************/
580 if (gmx_mm_any_lt(rsq23,rcutoff2))
583 r23 = _mm_mul_ps(rsq23,rinv23);
585 /* EWALD ELECTROSTATICS */
587 /* Analytical PME correction */
588 zeta2 = _mm_mul_ps(beta2,rsq23);
589 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
590 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
591 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
592 felec = _mm_mul_ps(qq23,felec);
593 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
594 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv23,sh_ewald));
595 velec = _mm_mul_ps(qq23,velec);
597 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
599 /* Update potential sum for this i atom from the interaction with this j atom. */
600 velec = _mm_and_ps(velec,cutoff_mask);
601 velecsum = _mm_add_ps(velecsum,velec);
605 fscal = _mm_and_ps(fscal,cutoff_mask);
607 /* Update vectorial force */
608 fix2 = _mm_macc_ps(dx23,fscal,fix2);
609 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
610 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
612 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
613 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
614 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
618 /**************************
619 * CALCULATE INTERACTIONS *
620 **************************/
622 if (gmx_mm_any_lt(rsq31,rcutoff2))
625 r31 = _mm_mul_ps(rsq31,rinv31);
627 /* EWALD ELECTROSTATICS */
629 /* Analytical PME correction */
630 zeta2 = _mm_mul_ps(beta2,rsq31);
631 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
632 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
633 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
634 felec = _mm_mul_ps(qq31,felec);
635 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
636 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv31,sh_ewald));
637 velec = _mm_mul_ps(qq31,velec);
639 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
641 /* Update potential sum for this i atom from the interaction with this j atom. */
642 velec = _mm_and_ps(velec,cutoff_mask);
643 velecsum = _mm_add_ps(velecsum,velec);
647 fscal = _mm_and_ps(fscal,cutoff_mask);
649 /* Update vectorial force */
650 fix3 = _mm_macc_ps(dx31,fscal,fix3);
651 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
652 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
654 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
655 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
656 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
660 /**************************
661 * CALCULATE INTERACTIONS *
662 **************************/
664 if (gmx_mm_any_lt(rsq32,rcutoff2))
667 r32 = _mm_mul_ps(rsq32,rinv32);
669 /* EWALD ELECTROSTATICS */
671 /* Analytical PME correction */
672 zeta2 = _mm_mul_ps(beta2,rsq32);
673 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
674 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
675 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
676 felec = _mm_mul_ps(qq32,felec);
677 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
678 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv32,sh_ewald));
679 velec = _mm_mul_ps(qq32,velec);
681 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
683 /* Update potential sum for this i atom from the interaction with this j atom. */
684 velec = _mm_and_ps(velec,cutoff_mask);
685 velecsum = _mm_add_ps(velecsum,velec);
689 fscal = _mm_and_ps(fscal,cutoff_mask);
691 /* Update vectorial force */
692 fix3 = _mm_macc_ps(dx32,fscal,fix3);
693 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
694 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
696 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
697 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
698 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
702 /**************************
703 * CALCULATE INTERACTIONS *
704 **************************/
706 if (gmx_mm_any_lt(rsq33,rcutoff2))
709 r33 = _mm_mul_ps(rsq33,rinv33);
711 /* EWALD ELECTROSTATICS */
713 /* Analytical PME correction */
714 zeta2 = _mm_mul_ps(beta2,rsq33);
715 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
716 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
717 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
718 felec = _mm_mul_ps(qq33,felec);
719 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
720 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv33,sh_ewald));
721 velec = _mm_mul_ps(qq33,velec);
723 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
725 /* Update potential sum for this i atom from the interaction with this j atom. */
726 velec = _mm_and_ps(velec,cutoff_mask);
727 velecsum = _mm_add_ps(velecsum,velec);
731 fscal = _mm_and_ps(fscal,cutoff_mask);
733 /* Update vectorial force */
734 fix3 = _mm_macc_ps(dx33,fscal,fix3);
735 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
736 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
738 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
739 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
740 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
744 fjptrA = f+j_coord_offsetA;
745 fjptrB = f+j_coord_offsetB;
746 fjptrC = f+j_coord_offsetC;
747 fjptrD = f+j_coord_offsetD;
749 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
750 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
751 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
753 /* Inner loop uses 344 flops */
759 /* Get j neighbor index, and coordinate index */
760 jnrlistA = jjnr[jidx];
761 jnrlistB = jjnr[jidx+1];
762 jnrlistC = jjnr[jidx+2];
763 jnrlistD = jjnr[jidx+3];
764 /* Sign of each element will be negative for non-real atoms.
765 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
766 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
768 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
769 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
770 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
771 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
772 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
773 j_coord_offsetA = DIM*jnrA;
774 j_coord_offsetB = DIM*jnrB;
775 j_coord_offsetC = DIM*jnrC;
776 j_coord_offsetD = DIM*jnrD;
778 /* load j atom coordinates */
779 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
780 x+j_coord_offsetC,x+j_coord_offsetD,
781 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
782 &jy2,&jz2,&jx3,&jy3,&jz3);
784 /* Calculate displacement vector */
785 dx00 = _mm_sub_ps(ix0,jx0);
786 dy00 = _mm_sub_ps(iy0,jy0);
787 dz00 = _mm_sub_ps(iz0,jz0);
788 dx11 = _mm_sub_ps(ix1,jx1);
789 dy11 = _mm_sub_ps(iy1,jy1);
790 dz11 = _mm_sub_ps(iz1,jz1);
791 dx12 = _mm_sub_ps(ix1,jx2);
792 dy12 = _mm_sub_ps(iy1,jy2);
793 dz12 = _mm_sub_ps(iz1,jz2);
794 dx13 = _mm_sub_ps(ix1,jx3);
795 dy13 = _mm_sub_ps(iy1,jy3);
796 dz13 = _mm_sub_ps(iz1,jz3);
797 dx21 = _mm_sub_ps(ix2,jx1);
798 dy21 = _mm_sub_ps(iy2,jy1);
799 dz21 = _mm_sub_ps(iz2,jz1);
800 dx22 = _mm_sub_ps(ix2,jx2);
801 dy22 = _mm_sub_ps(iy2,jy2);
802 dz22 = _mm_sub_ps(iz2,jz2);
803 dx23 = _mm_sub_ps(ix2,jx3);
804 dy23 = _mm_sub_ps(iy2,jy3);
805 dz23 = _mm_sub_ps(iz2,jz3);
806 dx31 = _mm_sub_ps(ix3,jx1);
807 dy31 = _mm_sub_ps(iy3,jy1);
808 dz31 = _mm_sub_ps(iz3,jz1);
809 dx32 = _mm_sub_ps(ix3,jx2);
810 dy32 = _mm_sub_ps(iy3,jy2);
811 dz32 = _mm_sub_ps(iz3,jz2);
812 dx33 = _mm_sub_ps(ix3,jx3);
813 dy33 = _mm_sub_ps(iy3,jy3);
814 dz33 = _mm_sub_ps(iz3,jz3);
816 /* Calculate squared distance and things based on it */
817 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
818 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
819 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
820 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
821 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
822 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
823 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
824 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
825 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
826 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
828 rinv11 = gmx_mm_invsqrt_ps(rsq11);
829 rinv12 = gmx_mm_invsqrt_ps(rsq12);
830 rinv13 = gmx_mm_invsqrt_ps(rsq13);
831 rinv21 = gmx_mm_invsqrt_ps(rsq21);
832 rinv22 = gmx_mm_invsqrt_ps(rsq22);
833 rinv23 = gmx_mm_invsqrt_ps(rsq23);
834 rinv31 = gmx_mm_invsqrt_ps(rsq31);
835 rinv32 = gmx_mm_invsqrt_ps(rsq32);
836 rinv33 = gmx_mm_invsqrt_ps(rsq33);
838 rinvsq00 = gmx_mm_inv_ps(rsq00);
839 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
840 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
841 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
842 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
843 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
844 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
845 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
846 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
847 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
849 fjx0 = _mm_setzero_ps();
850 fjy0 = _mm_setzero_ps();
851 fjz0 = _mm_setzero_ps();
852 fjx1 = _mm_setzero_ps();
853 fjy1 = _mm_setzero_ps();
854 fjz1 = _mm_setzero_ps();
855 fjx2 = _mm_setzero_ps();
856 fjy2 = _mm_setzero_ps();
857 fjz2 = _mm_setzero_ps();
858 fjx3 = _mm_setzero_ps();
859 fjy3 = _mm_setzero_ps();
860 fjz3 = _mm_setzero_ps();
862 /**************************
863 * CALCULATE INTERACTIONS *
864 **************************/
866 if (gmx_mm_any_lt(rsq00,rcutoff2))
869 /* LENNARD-JONES DISPERSION/REPULSION */
871 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
872 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
873 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
874 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
875 _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
876 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
878 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
880 /* Update potential sum for this i atom from the interaction with this j atom. */
881 vvdw = _mm_and_ps(vvdw,cutoff_mask);
882 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
883 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
887 fscal = _mm_and_ps(fscal,cutoff_mask);
889 fscal = _mm_andnot_ps(dummy_mask,fscal);
891 /* Update vectorial force */
892 fix0 = _mm_macc_ps(dx00,fscal,fix0);
893 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
894 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
896 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
897 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
898 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
902 /**************************
903 * CALCULATE INTERACTIONS *
904 **************************/
906 if (gmx_mm_any_lt(rsq11,rcutoff2))
909 r11 = _mm_mul_ps(rsq11,rinv11);
910 r11 = _mm_andnot_ps(dummy_mask,r11);
912 /* EWALD ELECTROSTATICS */
914 /* Analytical PME correction */
915 zeta2 = _mm_mul_ps(beta2,rsq11);
916 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
917 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
918 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
919 felec = _mm_mul_ps(qq11,felec);
920 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
921 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv11,sh_ewald));
922 velec = _mm_mul_ps(qq11,velec);
924 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
926 /* Update potential sum for this i atom from the interaction with this j atom. */
927 velec = _mm_and_ps(velec,cutoff_mask);
928 velec = _mm_andnot_ps(dummy_mask,velec);
929 velecsum = _mm_add_ps(velecsum,velec);
933 fscal = _mm_and_ps(fscal,cutoff_mask);
935 fscal = _mm_andnot_ps(dummy_mask,fscal);
937 /* Update vectorial force */
938 fix1 = _mm_macc_ps(dx11,fscal,fix1);
939 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
940 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
942 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
943 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
944 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
948 /**************************
949 * CALCULATE INTERACTIONS *
950 **************************/
952 if (gmx_mm_any_lt(rsq12,rcutoff2))
955 r12 = _mm_mul_ps(rsq12,rinv12);
956 r12 = _mm_andnot_ps(dummy_mask,r12);
958 /* EWALD ELECTROSTATICS */
960 /* Analytical PME correction */
961 zeta2 = _mm_mul_ps(beta2,rsq12);
962 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
963 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
964 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
965 felec = _mm_mul_ps(qq12,felec);
966 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
967 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv12,sh_ewald));
968 velec = _mm_mul_ps(qq12,velec);
970 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
972 /* Update potential sum for this i atom from the interaction with this j atom. */
973 velec = _mm_and_ps(velec,cutoff_mask);
974 velec = _mm_andnot_ps(dummy_mask,velec);
975 velecsum = _mm_add_ps(velecsum,velec);
979 fscal = _mm_and_ps(fscal,cutoff_mask);
981 fscal = _mm_andnot_ps(dummy_mask,fscal);
983 /* Update vectorial force */
984 fix1 = _mm_macc_ps(dx12,fscal,fix1);
985 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
986 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
988 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
989 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
990 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
994 /**************************
995 * CALCULATE INTERACTIONS *
996 **************************/
998 if (gmx_mm_any_lt(rsq13,rcutoff2))
1001 r13 = _mm_mul_ps(rsq13,rinv13);
1002 r13 = _mm_andnot_ps(dummy_mask,r13);
1004 /* EWALD ELECTROSTATICS */
1006 /* Analytical PME correction */
1007 zeta2 = _mm_mul_ps(beta2,rsq13);
1008 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1009 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1010 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1011 felec = _mm_mul_ps(qq13,felec);
1012 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1013 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv13,sh_ewald));
1014 velec = _mm_mul_ps(qq13,velec);
1016 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1018 /* Update potential sum for this i atom from the interaction with this j atom. */
1019 velec = _mm_and_ps(velec,cutoff_mask);
1020 velec = _mm_andnot_ps(dummy_mask,velec);
1021 velecsum = _mm_add_ps(velecsum,velec);
1025 fscal = _mm_and_ps(fscal,cutoff_mask);
1027 fscal = _mm_andnot_ps(dummy_mask,fscal);
1029 /* Update vectorial force */
1030 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1031 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1032 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1034 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1035 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1036 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1040 /**************************
1041 * CALCULATE INTERACTIONS *
1042 **************************/
1044 if (gmx_mm_any_lt(rsq21,rcutoff2))
1047 r21 = _mm_mul_ps(rsq21,rinv21);
1048 r21 = _mm_andnot_ps(dummy_mask,r21);
1050 /* EWALD ELECTROSTATICS */
1052 /* Analytical PME correction */
1053 zeta2 = _mm_mul_ps(beta2,rsq21);
1054 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1055 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1056 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1057 felec = _mm_mul_ps(qq21,felec);
1058 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1059 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv21,sh_ewald));
1060 velec = _mm_mul_ps(qq21,velec);
1062 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1064 /* Update potential sum for this i atom from the interaction with this j atom. */
1065 velec = _mm_and_ps(velec,cutoff_mask);
1066 velec = _mm_andnot_ps(dummy_mask,velec);
1067 velecsum = _mm_add_ps(velecsum,velec);
1071 fscal = _mm_and_ps(fscal,cutoff_mask);
1073 fscal = _mm_andnot_ps(dummy_mask,fscal);
1075 /* Update vectorial force */
1076 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1077 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1078 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1080 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1081 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1082 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1086 /**************************
1087 * CALCULATE INTERACTIONS *
1088 **************************/
1090 if (gmx_mm_any_lt(rsq22,rcutoff2))
1093 r22 = _mm_mul_ps(rsq22,rinv22);
1094 r22 = _mm_andnot_ps(dummy_mask,r22);
1096 /* EWALD ELECTROSTATICS */
1098 /* Analytical PME correction */
1099 zeta2 = _mm_mul_ps(beta2,rsq22);
1100 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1101 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1102 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1103 felec = _mm_mul_ps(qq22,felec);
1104 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1105 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv22,sh_ewald));
1106 velec = _mm_mul_ps(qq22,velec);
1108 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1110 /* Update potential sum for this i atom from the interaction with this j atom. */
1111 velec = _mm_and_ps(velec,cutoff_mask);
1112 velec = _mm_andnot_ps(dummy_mask,velec);
1113 velecsum = _mm_add_ps(velecsum,velec);
1117 fscal = _mm_and_ps(fscal,cutoff_mask);
1119 fscal = _mm_andnot_ps(dummy_mask,fscal);
1121 /* Update vectorial force */
1122 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1123 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1124 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1126 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1127 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1128 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1132 /**************************
1133 * CALCULATE INTERACTIONS *
1134 **************************/
1136 if (gmx_mm_any_lt(rsq23,rcutoff2))
1139 r23 = _mm_mul_ps(rsq23,rinv23);
1140 r23 = _mm_andnot_ps(dummy_mask,r23);
1142 /* EWALD ELECTROSTATICS */
1144 /* Analytical PME correction */
1145 zeta2 = _mm_mul_ps(beta2,rsq23);
1146 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1147 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1148 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1149 felec = _mm_mul_ps(qq23,felec);
1150 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1151 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv23,sh_ewald));
1152 velec = _mm_mul_ps(qq23,velec);
1154 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1156 /* Update potential sum for this i atom from the interaction with this j atom. */
1157 velec = _mm_and_ps(velec,cutoff_mask);
1158 velec = _mm_andnot_ps(dummy_mask,velec);
1159 velecsum = _mm_add_ps(velecsum,velec);
1163 fscal = _mm_and_ps(fscal,cutoff_mask);
1165 fscal = _mm_andnot_ps(dummy_mask,fscal);
1167 /* Update vectorial force */
1168 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1169 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1170 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1172 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1173 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1174 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1178 /**************************
1179 * CALCULATE INTERACTIONS *
1180 **************************/
1182 if (gmx_mm_any_lt(rsq31,rcutoff2))
1185 r31 = _mm_mul_ps(rsq31,rinv31);
1186 r31 = _mm_andnot_ps(dummy_mask,r31);
1188 /* EWALD ELECTROSTATICS */
1190 /* Analytical PME correction */
1191 zeta2 = _mm_mul_ps(beta2,rsq31);
1192 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1193 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1194 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1195 felec = _mm_mul_ps(qq31,felec);
1196 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1197 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv31,sh_ewald));
1198 velec = _mm_mul_ps(qq31,velec);
1200 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1202 /* Update potential sum for this i atom from the interaction with this j atom. */
1203 velec = _mm_and_ps(velec,cutoff_mask);
1204 velec = _mm_andnot_ps(dummy_mask,velec);
1205 velecsum = _mm_add_ps(velecsum,velec);
1209 fscal = _mm_and_ps(fscal,cutoff_mask);
1211 fscal = _mm_andnot_ps(dummy_mask,fscal);
1213 /* Update vectorial force */
1214 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1215 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1216 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1218 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1219 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1220 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1224 /**************************
1225 * CALCULATE INTERACTIONS *
1226 **************************/
1228 if (gmx_mm_any_lt(rsq32,rcutoff2))
1231 r32 = _mm_mul_ps(rsq32,rinv32);
1232 r32 = _mm_andnot_ps(dummy_mask,r32);
1234 /* EWALD ELECTROSTATICS */
1236 /* Analytical PME correction */
1237 zeta2 = _mm_mul_ps(beta2,rsq32);
1238 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1239 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1240 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1241 felec = _mm_mul_ps(qq32,felec);
1242 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1243 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv32,sh_ewald));
1244 velec = _mm_mul_ps(qq32,velec);
1246 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1248 /* Update potential sum for this i atom from the interaction with this j atom. */
1249 velec = _mm_and_ps(velec,cutoff_mask);
1250 velec = _mm_andnot_ps(dummy_mask,velec);
1251 velecsum = _mm_add_ps(velecsum,velec);
1255 fscal = _mm_and_ps(fscal,cutoff_mask);
1257 fscal = _mm_andnot_ps(dummy_mask,fscal);
1259 /* Update vectorial force */
1260 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1261 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1262 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1264 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1265 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1266 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1270 /**************************
1271 * CALCULATE INTERACTIONS *
1272 **************************/
1274 if (gmx_mm_any_lt(rsq33,rcutoff2))
1277 r33 = _mm_mul_ps(rsq33,rinv33);
1278 r33 = _mm_andnot_ps(dummy_mask,r33);
1280 /* EWALD ELECTROSTATICS */
1282 /* Analytical PME correction */
1283 zeta2 = _mm_mul_ps(beta2,rsq33);
1284 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1285 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1286 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1287 felec = _mm_mul_ps(qq33,felec);
1288 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1289 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv33,sh_ewald));
1290 velec = _mm_mul_ps(qq33,velec);
1292 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1294 /* Update potential sum for this i atom from the interaction with this j atom. */
1295 velec = _mm_and_ps(velec,cutoff_mask);
1296 velec = _mm_andnot_ps(dummy_mask,velec);
1297 velecsum = _mm_add_ps(velecsum,velec);
1301 fscal = _mm_and_ps(fscal,cutoff_mask);
1303 fscal = _mm_andnot_ps(dummy_mask,fscal);
1305 /* Update vectorial force */
1306 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1307 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1308 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1310 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1311 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1312 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1316 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1317 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1318 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1319 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1321 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1322 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1323 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1325 /* Inner loop uses 353 flops */
1328 /* End of innermost loop */
1330 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1331 f+i_coord_offset,fshift+i_shift_offset);
1334 /* Update potential energies */
1335 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1336 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1338 /* Increment number of inner iterations */
1339 inneriter += j_index_end - j_index_start;
1341 /* Outer loop uses 26 flops */
1344 /* Increment number of outer iterations */
1347 /* Update outer/inner flops */
1349 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*353);
1352 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_avx_128_fma_single
1353 * Electrostatics interaction: Ewald
1354 * VdW interaction: LennardJones
1355 * Geometry: Water4-Water4
1356 * Calculate force/pot: Force
1359 nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_avx_128_fma_single
1360 (t_nblist * gmx_restrict nlist,
1361 rvec * gmx_restrict xx,
1362 rvec * gmx_restrict ff,
1363 t_forcerec * gmx_restrict fr,
1364 t_mdatoms * gmx_restrict mdatoms,
1365 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1366 t_nrnb * gmx_restrict nrnb)
1368 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1369 * just 0 for non-waters.
1370 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1371 * jnr indices corresponding to data put in the four positions in the SIMD register.
1373 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1374 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1375 int jnrA,jnrB,jnrC,jnrD;
1376 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1377 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1378 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1379 real rcutoff_scalar;
1380 real *shiftvec,*fshift,*x,*f;
1381 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1382 real scratch[4*DIM];
1383 __m128 fscal,rcutoff,rcutoff2,jidxall;
1385 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1387 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1389 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1391 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1392 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1393 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1394 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1395 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1396 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1397 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1398 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1399 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1400 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1401 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1402 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1403 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1404 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1405 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1406 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1407 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1408 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1409 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1410 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1413 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1416 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1417 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1419 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1420 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1422 __m128 dummy_mask,cutoff_mask;
1423 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1424 __m128 one = _mm_set1_ps(1.0);
1425 __m128 two = _mm_set1_ps(2.0);
1431 jindex = nlist->jindex;
1433 shiftidx = nlist->shift;
1435 shiftvec = fr->shift_vec[0];
1436 fshift = fr->fshift[0];
1437 facel = _mm_set1_ps(fr->epsfac);
1438 charge = mdatoms->chargeA;
1439 nvdwtype = fr->ntype;
1440 vdwparam = fr->nbfp;
1441 vdwtype = mdatoms->typeA;
1443 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1444 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
1445 beta2 = _mm_mul_ps(beta,beta);
1446 beta3 = _mm_mul_ps(beta,beta2);
1447 ewtab = fr->ic->tabq_coul_F;
1448 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1449 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1451 /* Setup water-specific parameters */
1452 inr = nlist->iinr[0];
1453 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1454 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1455 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1456 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1458 jq1 = _mm_set1_ps(charge[inr+1]);
1459 jq2 = _mm_set1_ps(charge[inr+2]);
1460 jq3 = _mm_set1_ps(charge[inr+3]);
1461 vdwjidx0A = 2*vdwtype[inr+0];
1462 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1463 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1464 qq11 = _mm_mul_ps(iq1,jq1);
1465 qq12 = _mm_mul_ps(iq1,jq2);
1466 qq13 = _mm_mul_ps(iq1,jq3);
1467 qq21 = _mm_mul_ps(iq2,jq1);
1468 qq22 = _mm_mul_ps(iq2,jq2);
1469 qq23 = _mm_mul_ps(iq2,jq3);
1470 qq31 = _mm_mul_ps(iq3,jq1);
1471 qq32 = _mm_mul_ps(iq3,jq2);
1472 qq33 = _mm_mul_ps(iq3,jq3);
1474 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1475 rcutoff_scalar = fr->rcoulomb;
1476 rcutoff = _mm_set1_ps(rcutoff_scalar);
1477 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1479 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
1480 rvdw = _mm_set1_ps(fr->rvdw);
1482 /* Avoid stupid compiler warnings */
1483 jnrA = jnrB = jnrC = jnrD = 0;
1484 j_coord_offsetA = 0;
1485 j_coord_offsetB = 0;
1486 j_coord_offsetC = 0;
1487 j_coord_offsetD = 0;
1492 for(iidx=0;iidx<4*DIM;iidx++)
1494 scratch[iidx] = 0.0;
1497 /* Start outer loop over neighborlists */
1498 for(iidx=0; iidx<nri; iidx++)
1500 /* Load shift vector for this list */
1501 i_shift_offset = DIM*shiftidx[iidx];
1503 /* Load limits for loop over neighbors */
1504 j_index_start = jindex[iidx];
1505 j_index_end = jindex[iidx+1];
1507 /* Get outer coordinate index */
1509 i_coord_offset = DIM*inr;
1511 /* Load i particle coords and add shift vector */
1512 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1513 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1515 fix0 = _mm_setzero_ps();
1516 fiy0 = _mm_setzero_ps();
1517 fiz0 = _mm_setzero_ps();
1518 fix1 = _mm_setzero_ps();
1519 fiy1 = _mm_setzero_ps();
1520 fiz1 = _mm_setzero_ps();
1521 fix2 = _mm_setzero_ps();
1522 fiy2 = _mm_setzero_ps();
1523 fiz2 = _mm_setzero_ps();
1524 fix3 = _mm_setzero_ps();
1525 fiy3 = _mm_setzero_ps();
1526 fiz3 = _mm_setzero_ps();
1528 /* Start inner kernel loop */
1529 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1532 /* Get j neighbor index, and coordinate index */
1534 jnrB = jjnr[jidx+1];
1535 jnrC = jjnr[jidx+2];
1536 jnrD = jjnr[jidx+3];
1537 j_coord_offsetA = DIM*jnrA;
1538 j_coord_offsetB = DIM*jnrB;
1539 j_coord_offsetC = DIM*jnrC;
1540 j_coord_offsetD = DIM*jnrD;
1542 /* load j atom coordinates */
1543 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1544 x+j_coord_offsetC,x+j_coord_offsetD,
1545 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1546 &jy2,&jz2,&jx3,&jy3,&jz3);
1548 /* Calculate displacement vector */
1549 dx00 = _mm_sub_ps(ix0,jx0);
1550 dy00 = _mm_sub_ps(iy0,jy0);
1551 dz00 = _mm_sub_ps(iz0,jz0);
1552 dx11 = _mm_sub_ps(ix1,jx1);
1553 dy11 = _mm_sub_ps(iy1,jy1);
1554 dz11 = _mm_sub_ps(iz1,jz1);
1555 dx12 = _mm_sub_ps(ix1,jx2);
1556 dy12 = _mm_sub_ps(iy1,jy2);
1557 dz12 = _mm_sub_ps(iz1,jz2);
1558 dx13 = _mm_sub_ps(ix1,jx3);
1559 dy13 = _mm_sub_ps(iy1,jy3);
1560 dz13 = _mm_sub_ps(iz1,jz3);
1561 dx21 = _mm_sub_ps(ix2,jx1);
1562 dy21 = _mm_sub_ps(iy2,jy1);
1563 dz21 = _mm_sub_ps(iz2,jz1);
1564 dx22 = _mm_sub_ps(ix2,jx2);
1565 dy22 = _mm_sub_ps(iy2,jy2);
1566 dz22 = _mm_sub_ps(iz2,jz2);
1567 dx23 = _mm_sub_ps(ix2,jx3);
1568 dy23 = _mm_sub_ps(iy2,jy3);
1569 dz23 = _mm_sub_ps(iz2,jz3);
1570 dx31 = _mm_sub_ps(ix3,jx1);
1571 dy31 = _mm_sub_ps(iy3,jy1);
1572 dz31 = _mm_sub_ps(iz3,jz1);
1573 dx32 = _mm_sub_ps(ix3,jx2);
1574 dy32 = _mm_sub_ps(iy3,jy2);
1575 dz32 = _mm_sub_ps(iz3,jz2);
1576 dx33 = _mm_sub_ps(ix3,jx3);
1577 dy33 = _mm_sub_ps(iy3,jy3);
1578 dz33 = _mm_sub_ps(iz3,jz3);
1580 /* Calculate squared distance and things based on it */
1581 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1582 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1583 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1584 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1585 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1586 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1587 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1588 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1589 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1590 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1592 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1593 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1594 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1595 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1596 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1597 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1598 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1599 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1600 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1602 rinvsq00 = gmx_mm_inv_ps(rsq00);
1603 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1604 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1605 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1606 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1607 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1608 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1609 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1610 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1611 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1613 fjx0 = _mm_setzero_ps();
1614 fjy0 = _mm_setzero_ps();
1615 fjz0 = _mm_setzero_ps();
1616 fjx1 = _mm_setzero_ps();
1617 fjy1 = _mm_setzero_ps();
1618 fjz1 = _mm_setzero_ps();
1619 fjx2 = _mm_setzero_ps();
1620 fjy2 = _mm_setzero_ps();
1621 fjz2 = _mm_setzero_ps();
1622 fjx3 = _mm_setzero_ps();
1623 fjy3 = _mm_setzero_ps();
1624 fjz3 = _mm_setzero_ps();
1626 /**************************
1627 * CALCULATE INTERACTIONS *
1628 **************************/
1630 if (gmx_mm_any_lt(rsq00,rcutoff2))
1633 /* LENNARD-JONES DISPERSION/REPULSION */
1635 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1636 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1638 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1642 fscal = _mm_and_ps(fscal,cutoff_mask);
1644 /* Update vectorial force */
1645 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1646 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1647 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1649 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1650 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1651 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1655 /**************************
1656 * CALCULATE INTERACTIONS *
1657 **************************/
1659 if (gmx_mm_any_lt(rsq11,rcutoff2))
1662 r11 = _mm_mul_ps(rsq11,rinv11);
1664 /* EWALD ELECTROSTATICS */
1666 /* Analytical PME correction */
1667 zeta2 = _mm_mul_ps(beta2,rsq11);
1668 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1669 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1670 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1671 felec = _mm_mul_ps(qq11,felec);
1673 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1677 fscal = _mm_and_ps(fscal,cutoff_mask);
1679 /* Update vectorial force */
1680 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1681 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1682 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1684 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1685 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1686 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1690 /**************************
1691 * CALCULATE INTERACTIONS *
1692 **************************/
1694 if (gmx_mm_any_lt(rsq12,rcutoff2))
1697 r12 = _mm_mul_ps(rsq12,rinv12);
1699 /* EWALD ELECTROSTATICS */
1701 /* Analytical PME correction */
1702 zeta2 = _mm_mul_ps(beta2,rsq12);
1703 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1704 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1705 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1706 felec = _mm_mul_ps(qq12,felec);
1708 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1712 fscal = _mm_and_ps(fscal,cutoff_mask);
1714 /* Update vectorial force */
1715 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1716 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1717 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1719 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1720 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1721 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1725 /**************************
1726 * CALCULATE INTERACTIONS *
1727 **************************/
1729 if (gmx_mm_any_lt(rsq13,rcutoff2))
1732 r13 = _mm_mul_ps(rsq13,rinv13);
1734 /* EWALD ELECTROSTATICS */
1736 /* Analytical PME correction */
1737 zeta2 = _mm_mul_ps(beta2,rsq13);
1738 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1739 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1740 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1741 felec = _mm_mul_ps(qq13,felec);
1743 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1747 fscal = _mm_and_ps(fscal,cutoff_mask);
1749 /* Update vectorial force */
1750 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1751 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1752 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1754 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1755 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1756 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1760 /**************************
1761 * CALCULATE INTERACTIONS *
1762 **************************/
1764 if (gmx_mm_any_lt(rsq21,rcutoff2))
1767 r21 = _mm_mul_ps(rsq21,rinv21);
1769 /* EWALD ELECTROSTATICS */
1771 /* Analytical PME correction */
1772 zeta2 = _mm_mul_ps(beta2,rsq21);
1773 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1774 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1775 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1776 felec = _mm_mul_ps(qq21,felec);
1778 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1782 fscal = _mm_and_ps(fscal,cutoff_mask);
1784 /* Update vectorial force */
1785 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1786 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1787 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1789 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1790 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1791 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1795 /**************************
1796 * CALCULATE INTERACTIONS *
1797 **************************/
1799 if (gmx_mm_any_lt(rsq22,rcutoff2))
1802 r22 = _mm_mul_ps(rsq22,rinv22);
1804 /* EWALD ELECTROSTATICS */
1806 /* Analytical PME correction */
1807 zeta2 = _mm_mul_ps(beta2,rsq22);
1808 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1809 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1810 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1811 felec = _mm_mul_ps(qq22,felec);
1813 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1817 fscal = _mm_and_ps(fscal,cutoff_mask);
1819 /* Update vectorial force */
1820 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1821 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1822 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1824 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1825 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1826 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1830 /**************************
1831 * CALCULATE INTERACTIONS *
1832 **************************/
1834 if (gmx_mm_any_lt(rsq23,rcutoff2))
1837 r23 = _mm_mul_ps(rsq23,rinv23);
1839 /* EWALD ELECTROSTATICS */
1841 /* Analytical PME correction */
1842 zeta2 = _mm_mul_ps(beta2,rsq23);
1843 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1844 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1845 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1846 felec = _mm_mul_ps(qq23,felec);
1848 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1852 fscal = _mm_and_ps(fscal,cutoff_mask);
1854 /* Update vectorial force */
1855 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1856 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1857 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1859 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1860 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1861 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1865 /**************************
1866 * CALCULATE INTERACTIONS *
1867 **************************/
1869 if (gmx_mm_any_lt(rsq31,rcutoff2))
1872 r31 = _mm_mul_ps(rsq31,rinv31);
1874 /* EWALD ELECTROSTATICS */
1876 /* Analytical PME correction */
1877 zeta2 = _mm_mul_ps(beta2,rsq31);
1878 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1879 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1880 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1881 felec = _mm_mul_ps(qq31,felec);
1883 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1887 fscal = _mm_and_ps(fscal,cutoff_mask);
1889 /* Update vectorial force */
1890 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1891 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1892 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1894 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1895 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1896 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1900 /**************************
1901 * CALCULATE INTERACTIONS *
1902 **************************/
1904 if (gmx_mm_any_lt(rsq32,rcutoff2))
1907 r32 = _mm_mul_ps(rsq32,rinv32);
1909 /* EWALD ELECTROSTATICS */
1911 /* Analytical PME correction */
1912 zeta2 = _mm_mul_ps(beta2,rsq32);
1913 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1914 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1915 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1916 felec = _mm_mul_ps(qq32,felec);
1918 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1922 fscal = _mm_and_ps(fscal,cutoff_mask);
1924 /* Update vectorial force */
1925 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1926 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1927 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1929 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1930 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1931 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1935 /**************************
1936 * CALCULATE INTERACTIONS *
1937 **************************/
1939 if (gmx_mm_any_lt(rsq33,rcutoff2))
1942 r33 = _mm_mul_ps(rsq33,rinv33);
1944 /* EWALD ELECTROSTATICS */
1946 /* Analytical PME correction */
1947 zeta2 = _mm_mul_ps(beta2,rsq33);
1948 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1949 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1950 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1951 felec = _mm_mul_ps(qq33,felec);
1953 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1957 fscal = _mm_and_ps(fscal,cutoff_mask);
1959 /* Update vectorial force */
1960 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1961 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1962 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1964 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1965 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1966 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1970 fjptrA = f+j_coord_offsetA;
1971 fjptrB = f+j_coord_offsetB;
1972 fjptrC = f+j_coord_offsetC;
1973 fjptrD = f+j_coord_offsetD;
1975 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1976 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1977 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1979 /* Inner loop uses 315 flops */
1982 if(jidx<j_index_end)
1985 /* Get j neighbor index, and coordinate index */
1986 jnrlistA = jjnr[jidx];
1987 jnrlistB = jjnr[jidx+1];
1988 jnrlistC = jjnr[jidx+2];
1989 jnrlistD = jjnr[jidx+3];
1990 /* Sign of each element will be negative for non-real atoms.
1991 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1992 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1994 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1995 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1996 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1997 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1998 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1999 j_coord_offsetA = DIM*jnrA;
2000 j_coord_offsetB = DIM*jnrB;
2001 j_coord_offsetC = DIM*jnrC;
2002 j_coord_offsetD = DIM*jnrD;
2004 /* load j atom coordinates */
2005 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2006 x+j_coord_offsetC,x+j_coord_offsetD,
2007 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2008 &jy2,&jz2,&jx3,&jy3,&jz3);
2010 /* Calculate displacement vector */
2011 dx00 = _mm_sub_ps(ix0,jx0);
2012 dy00 = _mm_sub_ps(iy0,jy0);
2013 dz00 = _mm_sub_ps(iz0,jz0);
2014 dx11 = _mm_sub_ps(ix1,jx1);
2015 dy11 = _mm_sub_ps(iy1,jy1);
2016 dz11 = _mm_sub_ps(iz1,jz1);
2017 dx12 = _mm_sub_ps(ix1,jx2);
2018 dy12 = _mm_sub_ps(iy1,jy2);
2019 dz12 = _mm_sub_ps(iz1,jz2);
2020 dx13 = _mm_sub_ps(ix1,jx3);
2021 dy13 = _mm_sub_ps(iy1,jy3);
2022 dz13 = _mm_sub_ps(iz1,jz3);
2023 dx21 = _mm_sub_ps(ix2,jx1);
2024 dy21 = _mm_sub_ps(iy2,jy1);
2025 dz21 = _mm_sub_ps(iz2,jz1);
2026 dx22 = _mm_sub_ps(ix2,jx2);
2027 dy22 = _mm_sub_ps(iy2,jy2);
2028 dz22 = _mm_sub_ps(iz2,jz2);
2029 dx23 = _mm_sub_ps(ix2,jx3);
2030 dy23 = _mm_sub_ps(iy2,jy3);
2031 dz23 = _mm_sub_ps(iz2,jz3);
2032 dx31 = _mm_sub_ps(ix3,jx1);
2033 dy31 = _mm_sub_ps(iy3,jy1);
2034 dz31 = _mm_sub_ps(iz3,jz1);
2035 dx32 = _mm_sub_ps(ix3,jx2);
2036 dy32 = _mm_sub_ps(iy3,jy2);
2037 dz32 = _mm_sub_ps(iz3,jz2);
2038 dx33 = _mm_sub_ps(ix3,jx3);
2039 dy33 = _mm_sub_ps(iy3,jy3);
2040 dz33 = _mm_sub_ps(iz3,jz3);
2042 /* Calculate squared distance and things based on it */
2043 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2044 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2045 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2046 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2047 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2048 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2049 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2050 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2051 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2052 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2054 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2055 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2056 rinv13 = gmx_mm_invsqrt_ps(rsq13);
2057 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2058 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2059 rinv23 = gmx_mm_invsqrt_ps(rsq23);
2060 rinv31 = gmx_mm_invsqrt_ps(rsq31);
2061 rinv32 = gmx_mm_invsqrt_ps(rsq32);
2062 rinv33 = gmx_mm_invsqrt_ps(rsq33);
2064 rinvsq00 = gmx_mm_inv_ps(rsq00);
2065 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
2066 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2067 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
2068 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2069 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2070 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
2071 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
2072 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
2073 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
2075 fjx0 = _mm_setzero_ps();
2076 fjy0 = _mm_setzero_ps();
2077 fjz0 = _mm_setzero_ps();
2078 fjx1 = _mm_setzero_ps();
2079 fjy1 = _mm_setzero_ps();
2080 fjz1 = _mm_setzero_ps();
2081 fjx2 = _mm_setzero_ps();
2082 fjy2 = _mm_setzero_ps();
2083 fjz2 = _mm_setzero_ps();
2084 fjx3 = _mm_setzero_ps();
2085 fjy3 = _mm_setzero_ps();
2086 fjz3 = _mm_setzero_ps();
2088 /**************************
2089 * CALCULATE INTERACTIONS *
2090 **************************/
2092 if (gmx_mm_any_lt(rsq00,rcutoff2))
2095 /* LENNARD-JONES DISPERSION/REPULSION */
2097 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2098 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
2100 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
2104 fscal = _mm_and_ps(fscal,cutoff_mask);
2106 fscal = _mm_andnot_ps(dummy_mask,fscal);
2108 /* Update vectorial force */
2109 fix0 = _mm_macc_ps(dx00,fscal,fix0);
2110 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
2111 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
2113 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
2114 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
2115 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
2119 /**************************
2120 * CALCULATE INTERACTIONS *
2121 **************************/
2123 if (gmx_mm_any_lt(rsq11,rcutoff2))
2126 r11 = _mm_mul_ps(rsq11,rinv11);
2127 r11 = _mm_andnot_ps(dummy_mask,r11);
2129 /* EWALD ELECTROSTATICS */
2131 /* Analytical PME correction */
2132 zeta2 = _mm_mul_ps(beta2,rsq11);
2133 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
2134 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2135 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2136 felec = _mm_mul_ps(qq11,felec);
2138 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2142 fscal = _mm_and_ps(fscal,cutoff_mask);
2144 fscal = _mm_andnot_ps(dummy_mask,fscal);
2146 /* Update vectorial force */
2147 fix1 = _mm_macc_ps(dx11,fscal,fix1);
2148 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
2149 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
2151 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
2152 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
2153 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
2157 /**************************
2158 * CALCULATE INTERACTIONS *
2159 **************************/
2161 if (gmx_mm_any_lt(rsq12,rcutoff2))
2164 r12 = _mm_mul_ps(rsq12,rinv12);
2165 r12 = _mm_andnot_ps(dummy_mask,r12);
2167 /* EWALD ELECTROSTATICS */
2169 /* Analytical PME correction */
2170 zeta2 = _mm_mul_ps(beta2,rsq12);
2171 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
2172 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2173 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2174 felec = _mm_mul_ps(qq12,felec);
2176 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2180 fscal = _mm_and_ps(fscal,cutoff_mask);
2182 fscal = _mm_andnot_ps(dummy_mask,fscal);
2184 /* Update vectorial force */
2185 fix1 = _mm_macc_ps(dx12,fscal,fix1);
2186 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
2187 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
2189 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
2190 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
2191 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
2195 /**************************
2196 * CALCULATE INTERACTIONS *
2197 **************************/
2199 if (gmx_mm_any_lt(rsq13,rcutoff2))
2202 r13 = _mm_mul_ps(rsq13,rinv13);
2203 r13 = _mm_andnot_ps(dummy_mask,r13);
2205 /* EWALD ELECTROSTATICS */
2207 /* Analytical PME correction */
2208 zeta2 = _mm_mul_ps(beta2,rsq13);
2209 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
2210 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2211 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2212 felec = _mm_mul_ps(qq13,felec);
2214 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
2218 fscal = _mm_and_ps(fscal,cutoff_mask);
2220 fscal = _mm_andnot_ps(dummy_mask,fscal);
2222 /* Update vectorial force */
2223 fix1 = _mm_macc_ps(dx13,fscal,fix1);
2224 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
2225 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
2227 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
2228 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
2229 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
2233 /**************************
2234 * CALCULATE INTERACTIONS *
2235 **************************/
2237 if (gmx_mm_any_lt(rsq21,rcutoff2))
2240 r21 = _mm_mul_ps(rsq21,rinv21);
2241 r21 = _mm_andnot_ps(dummy_mask,r21);
2243 /* EWALD ELECTROSTATICS */
2245 /* Analytical PME correction */
2246 zeta2 = _mm_mul_ps(beta2,rsq21);
2247 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
2248 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2249 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2250 felec = _mm_mul_ps(qq21,felec);
2252 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2256 fscal = _mm_and_ps(fscal,cutoff_mask);
2258 fscal = _mm_andnot_ps(dummy_mask,fscal);
2260 /* Update vectorial force */
2261 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2262 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2263 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2265 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2266 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2267 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2271 /**************************
2272 * CALCULATE INTERACTIONS *
2273 **************************/
2275 if (gmx_mm_any_lt(rsq22,rcutoff2))
2278 r22 = _mm_mul_ps(rsq22,rinv22);
2279 r22 = _mm_andnot_ps(dummy_mask,r22);
2281 /* EWALD ELECTROSTATICS */
2283 /* Analytical PME correction */
2284 zeta2 = _mm_mul_ps(beta2,rsq22);
2285 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
2286 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2287 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2288 felec = _mm_mul_ps(qq22,felec);
2290 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2294 fscal = _mm_and_ps(fscal,cutoff_mask);
2296 fscal = _mm_andnot_ps(dummy_mask,fscal);
2298 /* Update vectorial force */
2299 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2300 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2301 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2303 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2304 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2305 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2309 /**************************
2310 * CALCULATE INTERACTIONS *
2311 **************************/
2313 if (gmx_mm_any_lt(rsq23,rcutoff2))
2316 r23 = _mm_mul_ps(rsq23,rinv23);
2317 r23 = _mm_andnot_ps(dummy_mask,r23);
2319 /* EWALD ELECTROSTATICS */
2321 /* Analytical PME correction */
2322 zeta2 = _mm_mul_ps(beta2,rsq23);
2323 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
2324 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2325 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2326 felec = _mm_mul_ps(qq23,felec);
2328 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2332 fscal = _mm_and_ps(fscal,cutoff_mask);
2334 fscal = _mm_andnot_ps(dummy_mask,fscal);
2336 /* Update vectorial force */
2337 fix2 = _mm_macc_ps(dx23,fscal,fix2);
2338 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
2339 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
2341 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
2342 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
2343 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
2347 /**************************
2348 * CALCULATE INTERACTIONS *
2349 **************************/
2351 if (gmx_mm_any_lt(rsq31,rcutoff2))
2354 r31 = _mm_mul_ps(rsq31,rinv31);
2355 r31 = _mm_andnot_ps(dummy_mask,r31);
2357 /* EWALD ELECTROSTATICS */
2359 /* Analytical PME correction */
2360 zeta2 = _mm_mul_ps(beta2,rsq31);
2361 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
2362 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2363 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2364 felec = _mm_mul_ps(qq31,felec);
2366 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2370 fscal = _mm_and_ps(fscal,cutoff_mask);
2372 fscal = _mm_andnot_ps(dummy_mask,fscal);
2374 /* Update vectorial force */
2375 fix3 = _mm_macc_ps(dx31,fscal,fix3);
2376 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
2377 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
2379 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
2380 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
2381 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
2385 /**************************
2386 * CALCULATE INTERACTIONS *
2387 **************************/
2389 if (gmx_mm_any_lt(rsq32,rcutoff2))
2392 r32 = _mm_mul_ps(rsq32,rinv32);
2393 r32 = _mm_andnot_ps(dummy_mask,r32);
2395 /* EWALD ELECTROSTATICS */
2397 /* Analytical PME correction */
2398 zeta2 = _mm_mul_ps(beta2,rsq32);
2399 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
2400 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2401 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2402 felec = _mm_mul_ps(qq32,felec);
2404 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2408 fscal = _mm_and_ps(fscal,cutoff_mask);
2410 fscal = _mm_andnot_ps(dummy_mask,fscal);
2412 /* Update vectorial force */
2413 fix3 = _mm_macc_ps(dx32,fscal,fix3);
2414 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
2415 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2417 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2418 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2419 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2423 /**************************
2424 * CALCULATE INTERACTIONS *
2425 **************************/
2427 if (gmx_mm_any_lt(rsq33,rcutoff2))
2430 r33 = _mm_mul_ps(rsq33,rinv33);
2431 r33 = _mm_andnot_ps(dummy_mask,r33);
2433 /* EWALD ELECTROSTATICS */
2435 /* Analytical PME correction */
2436 zeta2 = _mm_mul_ps(beta2,rsq33);
2437 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
2438 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2439 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2440 felec = _mm_mul_ps(qq33,felec);
2442 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2446 fscal = _mm_and_ps(fscal,cutoff_mask);
2448 fscal = _mm_andnot_ps(dummy_mask,fscal);
2450 /* Update vectorial force */
2451 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2452 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2453 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2455 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2456 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2457 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2461 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2462 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2463 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2464 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2466 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2467 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2468 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2470 /* Inner loop uses 324 flops */
2473 /* End of innermost loop */
2475 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2476 f+i_coord_offset,fshift+i_shift_offset);
2478 /* Increment number of inner iterations */
2479 inneriter += j_index_end - j_index_start;
2481 /* Outer loop uses 24 flops */
2484 /* Increment number of outer iterations */
2487 /* Update outer/inner flops */
2489 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*324);