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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"
46 #include "gromacs/math/vec.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_ElecEw_VdwLJ_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_ElecEw_VdwLJ_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 /* Avoid stupid compiler warnings */
176 jnrA = jnrB = jnrC = jnrD = 0;
185 for(iidx=0;iidx<4*DIM;iidx++)
190 /* Start outer loop over neighborlists */
191 for(iidx=0; iidx<nri; iidx++)
193 /* Load shift vector for this list */
194 i_shift_offset = DIM*shiftidx[iidx];
196 /* Load limits for loop over neighbors */
197 j_index_start = jindex[iidx];
198 j_index_end = jindex[iidx+1];
200 /* Get outer coordinate index */
202 i_coord_offset = DIM*inr;
204 /* Load i particle coords and add shift vector */
205 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
206 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
208 fix0 = _mm_setzero_ps();
209 fiy0 = _mm_setzero_ps();
210 fiz0 = _mm_setzero_ps();
211 fix1 = _mm_setzero_ps();
212 fiy1 = _mm_setzero_ps();
213 fiz1 = _mm_setzero_ps();
214 fix2 = _mm_setzero_ps();
215 fiy2 = _mm_setzero_ps();
216 fiz2 = _mm_setzero_ps();
217 fix3 = _mm_setzero_ps();
218 fiy3 = _mm_setzero_ps();
219 fiz3 = _mm_setzero_ps();
221 /* Reset potential sums */
222 velecsum = _mm_setzero_ps();
223 vvdwsum = _mm_setzero_ps();
225 /* Start inner kernel loop */
226 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
229 /* Get j neighbor index, and coordinate index */
234 j_coord_offsetA = DIM*jnrA;
235 j_coord_offsetB = DIM*jnrB;
236 j_coord_offsetC = DIM*jnrC;
237 j_coord_offsetD = DIM*jnrD;
239 /* load j atom coordinates */
240 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
241 x+j_coord_offsetC,x+j_coord_offsetD,
242 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
243 &jy2,&jz2,&jx3,&jy3,&jz3);
245 /* Calculate displacement vector */
246 dx00 = _mm_sub_ps(ix0,jx0);
247 dy00 = _mm_sub_ps(iy0,jy0);
248 dz00 = _mm_sub_ps(iz0,jz0);
249 dx11 = _mm_sub_ps(ix1,jx1);
250 dy11 = _mm_sub_ps(iy1,jy1);
251 dz11 = _mm_sub_ps(iz1,jz1);
252 dx12 = _mm_sub_ps(ix1,jx2);
253 dy12 = _mm_sub_ps(iy1,jy2);
254 dz12 = _mm_sub_ps(iz1,jz2);
255 dx13 = _mm_sub_ps(ix1,jx3);
256 dy13 = _mm_sub_ps(iy1,jy3);
257 dz13 = _mm_sub_ps(iz1,jz3);
258 dx21 = _mm_sub_ps(ix2,jx1);
259 dy21 = _mm_sub_ps(iy2,jy1);
260 dz21 = _mm_sub_ps(iz2,jz1);
261 dx22 = _mm_sub_ps(ix2,jx2);
262 dy22 = _mm_sub_ps(iy2,jy2);
263 dz22 = _mm_sub_ps(iz2,jz2);
264 dx23 = _mm_sub_ps(ix2,jx3);
265 dy23 = _mm_sub_ps(iy2,jy3);
266 dz23 = _mm_sub_ps(iz2,jz3);
267 dx31 = _mm_sub_ps(ix3,jx1);
268 dy31 = _mm_sub_ps(iy3,jy1);
269 dz31 = _mm_sub_ps(iz3,jz1);
270 dx32 = _mm_sub_ps(ix3,jx2);
271 dy32 = _mm_sub_ps(iy3,jy2);
272 dz32 = _mm_sub_ps(iz3,jz2);
273 dx33 = _mm_sub_ps(ix3,jx3);
274 dy33 = _mm_sub_ps(iy3,jy3);
275 dz33 = _mm_sub_ps(iz3,jz3);
277 /* Calculate squared distance and things based on it */
278 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
279 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
280 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
281 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
282 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
283 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
284 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
285 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
286 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
287 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
289 rinv11 = gmx_mm_invsqrt_ps(rsq11);
290 rinv12 = gmx_mm_invsqrt_ps(rsq12);
291 rinv13 = gmx_mm_invsqrt_ps(rsq13);
292 rinv21 = gmx_mm_invsqrt_ps(rsq21);
293 rinv22 = gmx_mm_invsqrt_ps(rsq22);
294 rinv23 = gmx_mm_invsqrt_ps(rsq23);
295 rinv31 = gmx_mm_invsqrt_ps(rsq31);
296 rinv32 = gmx_mm_invsqrt_ps(rsq32);
297 rinv33 = gmx_mm_invsqrt_ps(rsq33);
299 rinvsq00 = gmx_mm_inv_ps(rsq00);
300 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
301 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
302 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
303 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
304 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
305 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
306 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
307 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
308 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
310 fjx0 = _mm_setzero_ps();
311 fjy0 = _mm_setzero_ps();
312 fjz0 = _mm_setzero_ps();
313 fjx1 = _mm_setzero_ps();
314 fjy1 = _mm_setzero_ps();
315 fjz1 = _mm_setzero_ps();
316 fjx2 = _mm_setzero_ps();
317 fjy2 = _mm_setzero_ps();
318 fjz2 = _mm_setzero_ps();
319 fjx3 = _mm_setzero_ps();
320 fjy3 = _mm_setzero_ps();
321 fjz3 = _mm_setzero_ps();
323 /**************************
324 * CALCULATE INTERACTIONS *
325 **************************/
327 /* LENNARD-JONES DISPERSION/REPULSION */
329 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
330 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
331 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
332 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
333 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
335 /* Update potential sum for this i atom from the interaction with this j atom. */
336 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
340 /* Update vectorial force */
341 fix0 = _mm_macc_ps(dx00,fscal,fix0);
342 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
343 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
345 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
346 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
347 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
349 /**************************
350 * CALCULATE INTERACTIONS *
351 **************************/
353 r11 = _mm_mul_ps(rsq11,rinv11);
355 /* EWALD ELECTROSTATICS */
357 /* Analytical PME correction */
358 zeta2 = _mm_mul_ps(beta2,rsq11);
359 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
360 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
361 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
362 felec = _mm_mul_ps(qq11,felec);
363 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
364 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
365 velec = _mm_mul_ps(qq11,velec);
367 /* Update potential sum for this i atom from the interaction with this j atom. */
368 velecsum = _mm_add_ps(velecsum,velec);
372 /* Update vectorial force */
373 fix1 = _mm_macc_ps(dx11,fscal,fix1);
374 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
375 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
377 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
378 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
379 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
381 /**************************
382 * CALCULATE INTERACTIONS *
383 **************************/
385 r12 = _mm_mul_ps(rsq12,rinv12);
387 /* EWALD ELECTROSTATICS */
389 /* Analytical PME correction */
390 zeta2 = _mm_mul_ps(beta2,rsq12);
391 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
392 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
393 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
394 felec = _mm_mul_ps(qq12,felec);
395 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
396 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
397 velec = _mm_mul_ps(qq12,velec);
399 /* Update potential sum for this i atom from the interaction with this j atom. */
400 velecsum = _mm_add_ps(velecsum,velec);
404 /* Update vectorial force */
405 fix1 = _mm_macc_ps(dx12,fscal,fix1);
406 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
407 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
409 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
410 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
411 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
413 /**************************
414 * CALCULATE INTERACTIONS *
415 **************************/
417 r13 = _mm_mul_ps(rsq13,rinv13);
419 /* EWALD ELECTROSTATICS */
421 /* Analytical PME correction */
422 zeta2 = _mm_mul_ps(beta2,rsq13);
423 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
424 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
425 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
426 felec = _mm_mul_ps(qq13,felec);
427 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
428 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
429 velec = _mm_mul_ps(qq13,velec);
431 /* Update potential sum for this i atom from the interaction with this j atom. */
432 velecsum = _mm_add_ps(velecsum,velec);
436 /* Update vectorial force */
437 fix1 = _mm_macc_ps(dx13,fscal,fix1);
438 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
439 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
441 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
442 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
443 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
445 /**************************
446 * CALCULATE INTERACTIONS *
447 **************************/
449 r21 = _mm_mul_ps(rsq21,rinv21);
451 /* EWALD ELECTROSTATICS */
453 /* Analytical PME correction */
454 zeta2 = _mm_mul_ps(beta2,rsq21);
455 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
456 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
457 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
458 felec = _mm_mul_ps(qq21,felec);
459 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
460 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
461 velec = _mm_mul_ps(qq21,velec);
463 /* Update potential sum for this i atom from the interaction with this j atom. */
464 velecsum = _mm_add_ps(velecsum,velec);
468 /* Update vectorial force */
469 fix2 = _mm_macc_ps(dx21,fscal,fix2);
470 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
471 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
473 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
474 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
475 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
477 /**************************
478 * CALCULATE INTERACTIONS *
479 **************************/
481 r22 = _mm_mul_ps(rsq22,rinv22);
483 /* EWALD ELECTROSTATICS */
485 /* Analytical PME correction */
486 zeta2 = _mm_mul_ps(beta2,rsq22);
487 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
488 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
489 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
490 felec = _mm_mul_ps(qq22,felec);
491 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
492 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
493 velec = _mm_mul_ps(qq22,velec);
495 /* Update potential sum for this i atom from the interaction with this j atom. */
496 velecsum = _mm_add_ps(velecsum,velec);
500 /* Update vectorial force */
501 fix2 = _mm_macc_ps(dx22,fscal,fix2);
502 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
503 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
505 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
506 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
507 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
509 /**************************
510 * CALCULATE INTERACTIONS *
511 **************************/
513 r23 = _mm_mul_ps(rsq23,rinv23);
515 /* EWALD ELECTROSTATICS */
517 /* Analytical PME correction */
518 zeta2 = _mm_mul_ps(beta2,rsq23);
519 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
520 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
521 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
522 felec = _mm_mul_ps(qq23,felec);
523 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
524 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
525 velec = _mm_mul_ps(qq23,velec);
527 /* Update potential sum for this i atom from the interaction with this j atom. */
528 velecsum = _mm_add_ps(velecsum,velec);
532 /* Update vectorial force */
533 fix2 = _mm_macc_ps(dx23,fscal,fix2);
534 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
535 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
537 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
538 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
539 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
541 /**************************
542 * CALCULATE INTERACTIONS *
543 **************************/
545 r31 = _mm_mul_ps(rsq31,rinv31);
547 /* EWALD ELECTROSTATICS */
549 /* Analytical PME correction */
550 zeta2 = _mm_mul_ps(beta2,rsq31);
551 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
552 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
553 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
554 felec = _mm_mul_ps(qq31,felec);
555 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
556 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
557 velec = _mm_mul_ps(qq31,velec);
559 /* Update potential sum for this i atom from the interaction with this j atom. */
560 velecsum = _mm_add_ps(velecsum,velec);
564 /* Update vectorial force */
565 fix3 = _mm_macc_ps(dx31,fscal,fix3);
566 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
567 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
569 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
570 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
571 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
573 /**************************
574 * CALCULATE INTERACTIONS *
575 **************************/
577 r32 = _mm_mul_ps(rsq32,rinv32);
579 /* EWALD ELECTROSTATICS */
581 /* Analytical PME correction */
582 zeta2 = _mm_mul_ps(beta2,rsq32);
583 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
584 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
585 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
586 felec = _mm_mul_ps(qq32,felec);
587 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
588 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
589 velec = _mm_mul_ps(qq32,velec);
591 /* Update potential sum for this i atom from the interaction with this j atom. */
592 velecsum = _mm_add_ps(velecsum,velec);
596 /* Update vectorial force */
597 fix3 = _mm_macc_ps(dx32,fscal,fix3);
598 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
599 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
601 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
602 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
603 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
605 /**************************
606 * CALCULATE INTERACTIONS *
607 **************************/
609 r33 = _mm_mul_ps(rsq33,rinv33);
611 /* EWALD ELECTROSTATICS */
613 /* Analytical PME correction */
614 zeta2 = _mm_mul_ps(beta2,rsq33);
615 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
616 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
617 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
618 felec = _mm_mul_ps(qq33,felec);
619 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
620 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
621 velec = _mm_mul_ps(qq33,velec);
623 /* Update potential sum for this i atom from the interaction with this j atom. */
624 velecsum = _mm_add_ps(velecsum,velec);
628 /* Update vectorial force */
629 fix3 = _mm_macc_ps(dx33,fscal,fix3);
630 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
631 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
633 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
634 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
635 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
637 fjptrA = f+j_coord_offsetA;
638 fjptrB = f+j_coord_offsetB;
639 fjptrC = f+j_coord_offsetC;
640 fjptrD = f+j_coord_offsetD;
642 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
643 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
644 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
646 /* Inner loop uses 299 flops */
652 /* Get j neighbor index, and coordinate index */
653 jnrlistA = jjnr[jidx];
654 jnrlistB = jjnr[jidx+1];
655 jnrlistC = jjnr[jidx+2];
656 jnrlistD = jjnr[jidx+3];
657 /* Sign of each element will be negative for non-real atoms.
658 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
659 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
661 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
662 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
663 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
664 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
665 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
666 j_coord_offsetA = DIM*jnrA;
667 j_coord_offsetB = DIM*jnrB;
668 j_coord_offsetC = DIM*jnrC;
669 j_coord_offsetD = DIM*jnrD;
671 /* load j atom coordinates */
672 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
673 x+j_coord_offsetC,x+j_coord_offsetD,
674 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
675 &jy2,&jz2,&jx3,&jy3,&jz3);
677 /* Calculate displacement vector */
678 dx00 = _mm_sub_ps(ix0,jx0);
679 dy00 = _mm_sub_ps(iy0,jy0);
680 dz00 = _mm_sub_ps(iz0,jz0);
681 dx11 = _mm_sub_ps(ix1,jx1);
682 dy11 = _mm_sub_ps(iy1,jy1);
683 dz11 = _mm_sub_ps(iz1,jz1);
684 dx12 = _mm_sub_ps(ix1,jx2);
685 dy12 = _mm_sub_ps(iy1,jy2);
686 dz12 = _mm_sub_ps(iz1,jz2);
687 dx13 = _mm_sub_ps(ix1,jx3);
688 dy13 = _mm_sub_ps(iy1,jy3);
689 dz13 = _mm_sub_ps(iz1,jz3);
690 dx21 = _mm_sub_ps(ix2,jx1);
691 dy21 = _mm_sub_ps(iy2,jy1);
692 dz21 = _mm_sub_ps(iz2,jz1);
693 dx22 = _mm_sub_ps(ix2,jx2);
694 dy22 = _mm_sub_ps(iy2,jy2);
695 dz22 = _mm_sub_ps(iz2,jz2);
696 dx23 = _mm_sub_ps(ix2,jx3);
697 dy23 = _mm_sub_ps(iy2,jy3);
698 dz23 = _mm_sub_ps(iz2,jz3);
699 dx31 = _mm_sub_ps(ix3,jx1);
700 dy31 = _mm_sub_ps(iy3,jy1);
701 dz31 = _mm_sub_ps(iz3,jz1);
702 dx32 = _mm_sub_ps(ix3,jx2);
703 dy32 = _mm_sub_ps(iy3,jy2);
704 dz32 = _mm_sub_ps(iz3,jz2);
705 dx33 = _mm_sub_ps(ix3,jx3);
706 dy33 = _mm_sub_ps(iy3,jy3);
707 dz33 = _mm_sub_ps(iz3,jz3);
709 /* Calculate squared distance and things based on it */
710 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
711 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
712 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
713 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
714 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
715 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
716 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
717 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
718 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
719 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
721 rinv11 = gmx_mm_invsqrt_ps(rsq11);
722 rinv12 = gmx_mm_invsqrt_ps(rsq12);
723 rinv13 = gmx_mm_invsqrt_ps(rsq13);
724 rinv21 = gmx_mm_invsqrt_ps(rsq21);
725 rinv22 = gmx_mm_invsqrt_ps(rsq22);
726 rinv23 = gmx_mm_invsqrt_ps(rsq23);
727 rinv31 = gmx_mm_invsqrt_ps(rsq31);
728 rinv32 = gmx_mm_invsqrt_ps(rsq32);
729 rinv33 = gmx_mm_invsqrt_ps(rsq33);
731 rinvsq00 = gmx_mm_inv_ps(rsq00);
732 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
733 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
734 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
735 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
736 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
737 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
738 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
739 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
740 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
742 fjx0 = _mm_setzero_ps();
743 fjy0 = _mm_setzero_ps();
744 fjz0 = _mm_setzero_ps();
745 fjx1 = _mm_setzero_ps();
746 fjy1 = _mm_setzero_ps();
747 fjz1 = _mm_setzero_ps();
748 fjx2 = _mm_setzero_ps();
749 fjy2 = _mm_setzero_ps();
750 fjz2 = _mm_setzero_ps();
751 fjx3 = _mm_setzero_ps();
752 fjy3 = _mm_setzero_ps();
753 fjz3 = _mm_setzero_ps();
755 /**************************
756 * CALCULATE INTERACTIONS *
757 **************************/
759 /* LENNARD-JONES DISPERSION/REPULSION */
761 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
762 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
763 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
764 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
765 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
767 /* Update potential sum for this i atom from the interaction with this j atom. */
768 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
769 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
773 fscal = _mm_andnot_ps(dummy_mask,fscal);
775 /* Update vectorial force */
776 fix0 = _mm_macc_ps(dx00,fscal,fix0);
777 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
778 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
780 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
781 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
782 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
784 /**************************
785 * CALCULATE INTERACTIONS *
786 **************************/
788 r11 = _mm_mul_ps(rsq11,rinv11);
789 r11 = _mm_andnot_ps(dummy_mask,r11);
791 /* EWALD ELECTROSTATICS */
793 /* Analytical PME correction */
794 zeta2 = _mm_mul_ps(beta2,rsq11);
795 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
796 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
797 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
798 felec = _mm_mul_ps(qq11,felec);
799 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
800 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
801 velec = _mm_mul_ps(qq11,velec);
803 /* Update potential sum for this i atom from the interaction with this j atom. */
804 velec = _mm_andnot_ps(dummy_mask,velec);
805 velecsum = _mm_add_ps(velecsum,velec);
809 fscal = _mm_andnot_ps(dummy_mask,fscal);
811 /* Update vectorial force */
812 fix1 = _mm_macc_ps(dx11,fscal,fix1);
813 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
814 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
816 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
817 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
818 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
820 /**************************
821 * CALCULATE INTERACTIONS *
822 **************************/
824 r12 = _mm_mul_ps(rsq12,rinv12);
825 r12 = _mm_andnot_ps(dummy_mask,r12);
827 /* EWALD ELECTROSTATICS */
829 /* Analytical PME correction */
830 zeta2 = _mm_mul_ps(beta2,rsq12);
831 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
832 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
833 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
834 felec = _mm_mul_ps(qq12,felec);
835 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
836 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
837 velec = _mm_mul_ps(qq12,velec);
839 /* Update potential sum for this i atom from the interaction with this j atom. */
840 velec = _mm_andnot_ps(dummy_mask,velec);
841 velecsum = _mm_add_ps(velecsum,velec);
845 fscal = _mm_andnot_ps(dummy_mask,fscal);
847 /* Update vectorial force */
848 fix1 = _mm_macc_ps(dx12,fscal,fix1);
849 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
850 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
852 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
853 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
854 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
856 /**************************
857 * CALCULATE INTERACTIONS *
858 **************************/
860 r13 = _mm_mul_ps(rsq13,rinv13);
861 r13 = _mm_andnot_ps(dummy_mask,r13);
863 /* EWALD ELECTROSTATICS */
865 /* Analytical PME correction */
866 zeta2 = _mm_mul_ps(beta2,rsq13);
867 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
868 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
869 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
870 felec = _mm_mul_ps(qq13,felec);
871 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
872 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
873 velec = _mm_mul_ps(qq13,velec);
875 /* Update potential sum for this i atom from the interaction with this j atom. */
876 velec = _mm_andnot_ps(dummy_mask,velec);
877 velecsum = _mm_add_ps(velecsum,velec);
881 fscal = _mm_andnot_ps(dummy_mask,fscal);
883 /* Update vectorial force */
884 fix1 = _mm_macc_ps(dx13,fscal,fix1);
885 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
886 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
888 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
889 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
890 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
892 /**************************
893 * CALCULATE INTERACTIONS *
894 **************************/
896 r21 = _mm_mul_ps(rsq21,rinv21);
897 r21 = _mm_andnot_ps(dummy_mask,r21);
899 /* EWALD ELECTROSTATICS */
901 /* Analytical PME correction */
902 zeta2 = _mm_mul_ps(beta2,rsq21);
903 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
904 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
905 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
906 felec = _mm_mul_ps(qq21,felec);
907 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
908 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
909 velec = _mm_mul_ps(qq21,velec);
911 /* Update potential sum for this i atom from the interaction with this j atom. */
912 velec = _mm_andnot_ps(dummy_mask,velec);
913 velecsum = _mm_add_ps(velecsum,velec);
917 fscal = _mm_andnot_ps(dummy_mask,fscal);
919 /* Update vectorial force */
920 fix2 = _mm_macc_ps(dx21,fscal,fix2);
921 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
922 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
924 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
925 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
926 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
928 /**************************
929 * CALCULATE INTERACTIONS *
930 **************************/
932 r22 = _mm_mul_ps(rsq22,rinv22);
933 r22 = _mm_andnot_ps(dummy_mask,r22);
935 /* EWALD ELECTROSTATICS */
937 /* Analytical PME correction */
938 zeta2 = _mm_mul_ps(beta2,rsq22);
939 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
940 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
941 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
942 felec = _mm_mul_ps(qq22,felec);
943 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
944 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
945 velec = _mm_mul_ps(qq22,velec);
947 /* Update potential sum for this i atom from the interaction with this j atom. */
948 velec = _mm_andnot_ps(dummy_mask,velec);
949 velecsum = _mm_add_ps(velecsum,velec);
953 fscal = _mm_andnot_ps(dummy_mask,fscal);
955 /* Update vectorial force */
956 fix2 = _mm_macc_ps(dx22,fscal,fix2);
957 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
958 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
960 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
961 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
962 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
964 /**************************
965 * CALCULATE INTERACTIONS *
966 **************************/
968 r23 = _mm_mul_ps(rsq23,rinv23);
969 r23 = _mm_andnot_ps(dummy_mask,r23);
971 /* EWALD ELECTROSTATICS */
973 /* Analytical PME correction */
974 zeta2 = _mm_mul_ps(beta2,rsq23);
975 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
976 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
977 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
978 felec = _mm_mul_ps(qq23,felec);
979 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
980 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
981 velec = _mm_mul_ps(qq23,velec);
983 /* Update potential sum for this i atom from the interaction with this j atom. */
984 velec = _mm_andnot_ps(dummy_mask,velec);
985 velecsum = _mm_add_ps(velecsum,velec);
989 fscal = _mm_andnot_ps(dummy_mask,fscal);
991 /* Update vectorial force */
992 fix2 = _mm_macc_ps(dx23,fscal,fix2);
993 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
994 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
996 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
997 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
998 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1000 /**************************
1001 * CALCULATE INTERACTIONS *
1002 **************************/
1004 r31 = _mm_mul_ps(rsq31,rinv31);
1005 r31 = _mm_andnot_ps(dummy_mask,r31);
1007 /* EWALD ELECTROSTATICS */
1009 /* Analytical PME correction */
1010 zeta2 = _mm_mul_ps(beta2,rsq31);
1011 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1012 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1013 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1014 felec = _mm_mul_ps(qq31,felec);
1015 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1016 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
1017 velec = _mm_mul_ps(qq31,velec);
1019 /* Update potential sum for this i atom from the interaction with this j atom. */
1020 velec = _mm_andnot_ps(dummy_mask,velec);
1021 velecsum = _mm_add_ps(velecsum,velec);
1025 fscal = _mm_andnot_ps(dummy_mask,fscal);
1027 /* Update vectorial force */
1028 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1029 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1030 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1032 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1033 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1034 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1036 /**************************
1037 * CALCULATE INTERACTIONS *
1038 **************************/
1040 r32 = _mm_mul_ps(rsq32,rinv32);
1041 r32 = _mm_andnot_ps(dummy_mask,r32);
1043 /* EWALD ELECTROSTATICS */
1045 /* Analytical PME correction */
1046 zeta2 = _mm_mul_ps(beta2,rsq32);
1047 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1048 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1049 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1050 felec = _mm_mul_ps(qq32,felec);
1051 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1052 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
1053 velec = _mm_mul_ps(qq32,velec);
1055 /* Update potential sum for this i atom from the interaction with this j atom. */
1056 velec = _mm_andnot_ps(dummy_mask,velec);
1057 velecsum = _mm_add_ps(velecsum,velec);
1061 fscal = _mm_andnot_ps(dummy_mask,fscal);
1063 /* Update vectorial force */
1064 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1065 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1066 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1068 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1069 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1070 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1072 /**************************
1073 * CALCULATE INTERACTIONS *
1074 **************************/
1076 r33 = _mm_mul_ps(rsq33,rinv33);
1077 r33 = _mm_andnot_ps(dummy_mask,r33);
1079 /* EWALD ELECTROSTATICS */
1081 /* Analytical PME correction */
1082 zeta2 = _mm_mul_ps(beta2,rsq33);
1083 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1084 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1085 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1086 felec = _mm_mul_ps(qq33,felec);
1087 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1088 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
1089 velec = _mm_mul_ps(qq33,velec);
1091 /* Update potential sum for this i atom from the interaction with this j atom. */
1092 velec = _mm_andnot_ps(dummy_mask,velec);
1093 velecsum = _mm_add_ps(velecsum,velec);
1097 fscal = _mm_andnot_ps(dummy_mask,fscal);
1099 /* Update vectorial force */
1100 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1101 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1102 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1104 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1105 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1106 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1108 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1109 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1110 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1111 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1113 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1114 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1115 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1117 /* Inner loop uses 308 flops */
1120 /* End of innermost loop */
1122 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1123 f+i_coord_offset,fshift+i_shift_offset);
1126 /* Update potential energies */
1127 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1128 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1130 /* Increment number of inner iterations */
1131 inneriter += j_index_end - j_index_start;
1133 /* Outer loop uses 26 flops */
1136 /* Increment number of outer iterations */
1139 /* Update outer/inner flops */
1141 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*308);
1144 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_avx_128_fma_single
1145 * Electrostatics interaction: Ewald
1146 * VdW interaction: LennardJones
1147 * Geometry: Water4-Water4
1148 * Calculate force/pot: Force
1151 nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_avx_128_fma_single
1152 (t_nblist * gmx_restrict nlist,
1153 rvec * gmx_restrict xx,
1154 rvec * gmx_restrict ff,
1155 t_forcerec * gmx_restrict fr,
1156 t_mdatoms * gmx_restrict mdatoms,
1157 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1158 t_nrnb * gmx_restrict nrnb)
1160 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1161 * just 0 for non-waters.
1162 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1163 * jnr indices corresponding to data put in the four positions in the SIMD register.
1165 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1166 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1167 int jnrA,jnrB,jnrC,jnrD;
1168 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1169 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1170 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1171 real rcutoff_scalar;
1172 real *shiftvec,*fshift,*x,*f;
1173 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1174 real scratch[4*DIM];
1175 __m128 fscal,rcutoff,rcutoff2,jidxall;
1177 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1179 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1181 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1183 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1184 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1185 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1186 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1187 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1188 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1189 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1190 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1191 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1192 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1193 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1194 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1195 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1196 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1197 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1198 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1199 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1200 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1201 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1202 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1205 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1208 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1209 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1211 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1212 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1214 __m128 dummy_mask,cutoff_mask;
1215 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1216 __m128 one = _mm_set1_ps(1.0);
1217 __m128 two = _mm_set1_ps(2.0);
1223 jindex = nlist->jindex;
1225 shiftidx = nlist->shift;
1227 shiftvec = fr->shift_vec[0];
1228 fshift = fr->fshift[0];
1229 facel = _mm_set1_ps(fr->epsfac);
1230 charge = mdatoms->chargeA;
1231 nvdwtype = fr->ntype;
1232 vdwparam = fr->nbfp;
1233 vdwtype = mdatoms->typeA;
1235 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1236 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
1237 beta2 = _mm_mul_ps(beta,beta);
1238 beta3 = _mm_mul_ps(beta,beta2);
1239 ewtab = fr->ic->tabq_coul_F;
1240 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1241 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1243 /* Setup water-specific parameters */
1244 inr = nlist->iinr[0];
1245 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1246 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1247 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1248 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1250 jq1 = _mm_set1_ps(charge[inr+1]);
1251 jq2 = _mm_set1_ps(charge[inr+2]);
1252 jq3 = _mm_set1_ps(charge[inr+3]);
1253 vdwjidx0A = 2*vdwtype[inr+0];
1254 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1255 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1256 qq11 = _mm_mul_ps(iq1,jq1);
1257 qq12 = _mm_mul_ps(iq1,jq2);
1258 qq13 = _mm_mul_ps(iq1,jq3);
1259 qq21 = _mm_mul_ps(iq2,jq1);
1260 qq22 = _mm_mul_ps(iq2,jq2);
1261 qq23 = _mm_mul_ps(iq2,jq3);
1262 qq31 = _mm_mul_ps(iq3,jq1);
1263 qq32 = _mm_mul_ps(iq3,jq2);
1264 qq33 = _mm_mul_ps(iq3,jq3);
1266 /* Avoid stupid compiler warnings */
1267 jnrA = jnrB = jnrC = jnrD = 0;
1268 j_coord_offsetA = 0;
1269 j_coord_offsetB = 0;
1270 j_coord_offsetC = 0;
1271 j_coord_offsetD = 0;
1276 for(iidx=0;iidx<4*DIM;iidx++)
1278 scratch[iidx] = 0.0;
1281 /* Start outer loop over neighborlists */
1282 for(iidx=0; iidx<nri; iidx++)
1284 /* Load shift vector for this list */
1285 i_shift_offset = DIM*shiftidx[iidx];
1287 /* Load limits for loop over neighbors */
1288 j_index_start = jindex[iidx];
1289 j_index_end = jindex[iidx+1];
1291 /* Get outer coordinate index */
1293 i_coord_offset = DIM*inr;
1295 /* Load i particle coords and add shift vector */
1296 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1297 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1299 fix0 = _mm_setzero_ps();
1300 fiy0 = _mm_setzero_ps();
1301 fiz0 = _mm_setzero_ps();
1302 fix1 = _mm_setzero_ps();
1303 fiy1 = _mm_setzero_ps();
1304 fiz1 = _mm_setzero_ps();
1305 fix2 = _mm_setzero_ps();
1306 fiy2 = _mm_setzero_ps();
1307 fiz2 = _mm_setzero_ps();
1308 fix3 = _mm_setzero_ps();
1309 fiy3 = _mm_setzero_ps();
1310 fiz3 = _mm_setzero_ps();
1312 /* Start inner kernel loop */
1313 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1316 /* Get j neighbor index, and coordinate index */
1318 jnrB = jjnr[jidx+1];
1319 jnrC = jjnr[jidx+2];
1320 jnrD = jjnr[jidx+3];
1321 j_coord_offsetA = DIM*jnrA;
1322 j_coord_offsetB = DIM*jnrB;
1323 j_coord_offsetC = DIM*jnrC;
1324 j_coord_offsetD = DIM*jnrD;
1326 /* load j atom coordinates */
1327 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1328 x+j_coord_offsetC,x+j_coord_offsetD,
1329 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1330 &jy2,&jz2,&jx3,&jy3,&jz3);
1332 /* Calculate displacement vector */
1333 dx00 = _mm_sub_ps(ix0,jx0);
1334 dy00 = _mm_sub_ps(iy0,jy0);
1335 dz00 = _mm_sub_ps(iz0,jz0);
1336 dx11 = _mm_sub_ps(ix1,jx1);
1337 dy11 = _mm_sub_ps(iy1,jy1);
1338 dz11 = _mm_sub_ps(iz1,jz1);
1339 dx12 = _mm_sub_ps(ix1,jx2);
1340 dy12 = _mm_sub_ps(iy1,jy2);
1341 dz12 = _mm_sub_ps(iz1,jz2);
1342 dx13 = _mm_sub_ps(ix1,jx3);
1343 dy13 = _mm_sub_ps(iy1,jy3);
1344 dz13 = _mm_sub_ps(iz1,jz3);
1345 dx21 = _mm_sub_ps(ix2,jx1);
1346 dy21 = _mm_sub_ps(iy2,jy1);
1347 dz21 = _mm_sub_ps(iz2,jz1);
1348 dx22 = _mm_sub_ps(ix2,jx2);
1349 dy22 = _mm_sub_ps(iy2,jy2);
1350 dz22 = _mm_sub_ps(iz2,jz2);
1351 dx23 = _mm_sub_ps(ix2,jx3);
1352 dy23 = _mm_sub_ps(iy2,jy3);
1353 dz23 = _mm_sub_ps(iz2,jz3);
1354 dx31 = _mm_sub_ps(ix3,jx1);
1355 dy31 = _mm_sub_ps(iy3,jy1);
1356 dz31 = _mm_sub_ps(iz3,jz1);
1357 dx32 = _mm_sub_ps(ix3,jx2);
1358 dy32 = _mm_sub_ps(iy3,jy2);
1359 dz32 = _mm_sub_ps(iz3,jz2);
1360 dx33 = _mm_sub_ps(ix3,jx3);
1361 dy33 = _mm_sub_ps(iy3,jy3);
1362 dz33 = _mm_sub_ps(iz3,jz3);
1364 /* Calculate squared distance and things based on it */
1365 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1366 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1367 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1368 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1369 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1370 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1371 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1372 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1373 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1374 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1376 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1377 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1378 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1379 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1380 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1381 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1382 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1383 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1384 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1386 rinvsq00 = gmx_mm_inv_ps(rsq00);
1387 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1388 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1389 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1390 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1391 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1392 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1393 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1394 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1395 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1397 fjx0 = _mm_setzero_ps();
1398 fjy0 = _mm_setzero_ps();
1399 fjz0 = _mm_setzero_ps();
1400 fjx1 = _mm_setzero_ps();
1401 fjy1 = _mm_setzero_ps();
1402 fjz1 = _mm_setzero_ps();
1403 fjx2 = _mm_setzero_ps();
1404 fjy2 = _mm_setzero_ps();
1405 fjz2 = _mm_setzero_ps();
1406 fjx3 = _mm_setzero_ps();
1407 fjy3 = _mm_setzero_ps();
1408 fjz3 = _mm_setzero_ps();
1410 /**************************
1411 * CALCULATE INTERACTIONS *
1412 **************************/
1414 /* LENNARD-JONES DISPERSION/REPULSION */
1416 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1417 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1421 /* Update vectorial force */
1422 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1423 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1424 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1426 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1427 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1428 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1430 /**************************
1431 * CALCULATE INTERACTIONS *
1432 **************************/
1434 r11 = _mm_mul_ps(rsq11,rinv11);
1436 /* EWALD ELECTROSTATICS */
1438 /* Analytical PME correction */
1439 zeta2 = _mm_mul_ps(beta2,rsq11);
1440 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1441 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1442 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1443 felec = _mm_mul_ps(qq11,felec);
1447 /* Update vectorial force */
1448 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1449 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1450 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1452 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1453 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1454 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1456 /**************************
1457 * CALCULATE INTERACTIONS *
1458 **************************/
1460 r12 = _mm_mul_ps(rsq12,rinv12);
1462 /* EWALD ELECTROSTATICS */
1464 /* Analytical PME correction */
1465 zeta2 = _mm_mul_ps(beta2,rsq12);
1466 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1467 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1468 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1469 felec = _mm_mul_ps(qq12,felec);
1473 /* Update vectorial force */
1474 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1475 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1476 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1478 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1479 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1480 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1482 /**************************
1483 * CALCULATE INTERACTIONS *
1484 **************************/
1486 r13 = _mm_mul_ps(rsq13,rinv13);
1488 /* EWALD ELECTROSTATICS */
1490 /* Analytical PME correction */
1491 zeta2 = _mm_mul_ps(beta2,rsq13);
1492 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1493 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1494 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1495 felec = _mm_mul_ps(qq13,felec);
1499 /* Update vectorial force */
1500 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1501 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1502 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1504 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1505 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1506 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1508 /**************************
1509 * CALCULATE INTERACTIONS *
1510 **************************/
1512 r21 = _mm_mul_ps(rsq21,rinv21);
1514 /* EWALD ELECTROSTATICS */
1516 /* Analytical PME correction */
1517 zeta2 = _mm_mul_ps(beta2,rsq21);
1518 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1519 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1520 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1521 felec = _mm_mul_ps(qq21,felec);
1525 /* Update vectorial force */
1526 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1527 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1528 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1530 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1531 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1532 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1534 /**************************
1535 * CALCULATE INTERACTIONS *
1536 **************************/
1538 r22 = _mm_mul_ps(rsq22,rinv22);
1540 /* EWALD ELECTROSTATICS */
1542 /* Analytical PME correction */
1543 zeta2 = _mm_mul_ps(beta2,rsq22);
1544 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1545 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1546 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1547 felec = _mm_mul_ps(qq22,felec);
1551 /* Update vectorial force */
1552 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1553 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1554 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1556 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1557 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1558 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1560 /**************************
1561 * CALCULATE INTERACTIONS *
1562 **************************/
1564 r23 = _mm_mul_ps(rsq23,rinv23);
1566 /* EWALD ELECTROSTATICS */
1568 /* Analytical PME correction */
1569 zeta2 = _mm_mul_ps(beta2,rsq23);
1570 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1571 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1572 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1573 felec = _mm_mul_ps(qq23,felec);
1577 /* Update vectorial force */
1578 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1579 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1580 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1582 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1583 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1584 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1586 /**************************
1587 * CALCULATE INTERACTIONS *
1588 **************************/
1590 r31 = _mm_mul_ps(rsq31,rinv31);
1592 /* EWALD ELECTROSTATICS */
1594 /* Analytical PME correction */
1595 zeta2 = _mm_mul_ps(beta2,rsq31);
1596 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1597 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1598 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1599 felec = _mm_mul_ps(qq31,felec);
1603 /* Update vectorial force */
1604 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1605 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1606 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1608 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1609 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1610 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1612 /**************************
1613 * CALCULATE INTERACTIONS *
1614 **************************/
1616 r32 = _mm_mul_ps(rsq32,rinv32);
1618 /* EWALD ELECTROSTATICS */
1620 /* Analytical PME correction */
1621 zeta2 = _mm_mul_ps(beta2,rsq32);
1622 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1623 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1624 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1625 felec = _mm_mul_ps(qq32,felec);
1629 /* Update vectorial force */
1630 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1631 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1632 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1634 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1635 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1636 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1638 /**************************
1639 * CALCULATE INTERACTIONS *
1640 **************************/
1642 r33 = _mm_mul_ps(rsq33,rinv33);
1644 /* EWALD ELECTROSTATICS */
1646 /* Analytical PME correction */
1647 zeta2 = _mm_mul_ps(beta2,rsq33);
1648 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1649 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1650 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1651 felec = _mm_mul_ps(qq33,felec);
1655 /* Update vectorial force */
1656 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1657 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1658 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1660 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1661 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1662 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1664 fjptrA = f+j_coord_offsetA;
1665 fjptrB = f+j_coord_offsetB;
1666 fjptrC = f+j_coord_offsetC;
1667 fjptrD = f+j_coord_offsetD;
1669 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1670 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1671 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1673 /* Inner loop uses 285 flops */
1676 if(jidx<j_index_end)
1679 /* Get j neighbor index, and coordinate index */
1680 jnrlistA = jjnr[jidx];
1681 jnrlistB = jjnr[jidx+1];
1682 jnrlistC = jjnr[jidx+2];
1683 jnrlistD = jjnr[jidx+3];
1684 /* Sign of each element will be negative for non-real atoms.
1685 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1686 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1688 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1689 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1690 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1691 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1692 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1693 j_coord_offsetA = DIM*jnrA;
1694 j_coord_offsetB = DIM*jnrB;
1695 j_coord_offsetC = DIM*jnrC;
1696 j_coord_offsetD = DIM*jnrD;
1698 /* load j atom coordinates */
1699 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1700 x+j_coord_offsetC,x+j_coord_offsetD,
1701 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1702 &jy2,&jz2,&jx3,&jy3,&jz3);
1704 /* Calculate displacement vector */
1705 dx00 = _mm_sub_ps(ix0,jx0);
1706 dy00 = _mm_sub_ps(iy0,jy0);
1707 dz00 = _mm_sub_ps(iz0,jz0);
1708 dx11 = _mm_sub_ps(ix1,jx1);
1709 dy11 = _mm_sub_ps(iy1,jy1);
1710 dz11 = _mm_sub_ps(iz1,jz1);
1711 dx12 = _mm_sub_ps(ix1,jx2);
1712 dy12 = _mm_sub_ps(iy1,jy2);
1713 dz12 = _mm_sub_ps(iz1,jz2);
1714 dx13 = _mm_sub_ps(ix1,jx3);
1715 dy13 = _mm_sub_ps(iy1,jy3);
1716 dz13 = _mm_sub_ps(iz1,jz3);
1717 dx21 = _mm_sub_ps(ix2,jx1);
1718 dy21 = _mm_sub_ps(iy2,jy1);
1719 dz21 = _mm_sub_ps(iz2,jz1);
1720 dx22 = _mm_sub_ps(ix2,jx2);
1721 dy22 = _mm_sub_ps(iy2,jy2);
1722 dz22 = _mm_sub_ps(iz2,jz2);
1723 dx23 = _mm_sub_ps(ix2,jx3);
1724 dy23 = _mm_sub_ps(iy2,jy3);
1725 dz23 = _mm_sub_ps(iz2,jz3);
1726 dx31 = _mm_sub_ps(ix3,jx1);
1727 dy31 = _mm_sub_ps(iy3,jy1);
1728 dz31 = _mm_sub_ps(iz3,jz1);
1729 dx32 = _mm_sub_ps(ix3,jx2);
1730 dy32 = _mm_sub_ps(iy3,jy2);
1731 dz32 = _mm_sub_ps(iz3,jz2);
1732 dx33 = _mm_sub_ps(ix3,jx3);
1733 dy33 = _mm_sub_ps(iy3,jy3);
1734 dz33 = _mm_sub_ps(iz3,jz3);
1736 /* Calculate squared distance and things based on it */
1737 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1738 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1739 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1740 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1741 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1742 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1743 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1744 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1745 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1746 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1748 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1749 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1750 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1751 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1752 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1753 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1754 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1755 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1756 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1758 rinvsq00 = gmx_mm_inv_ps(rsq00);
1759 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1760 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1761 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1762 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1763 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1764 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1765 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1766 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1767 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1769 fjx0 = _mm_setzero_ps();
1770 fjy0 = _mm_setzero_ps();
1771 fjz0 = _mm_setzero_ps();
1772 fjx1 = _mm_setzero_ps();
1773 fjy1 = _mm_setzero_ps();
1774 fjz1 = _mm_setzero_ps();
1775 fjx2 = _mm_setzero_ps();
1776 fjy2 = _mm_setzero_ps();
1777 fjz2 = _mm_setzero_ps();
1778 fjx3 = _mm_setzero_ps();
1779 fjy3 = _mm_setzero_ps();
1780 fjz3 = _mm_setzero_ps();
1782 /**************************
1783 * CALCULATE INTERACTIONS *
1784 **************************/
1786 /* LENNARD-JONES DISPERSION/REPULSION */
1788 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1789 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1793 fscal = _mm_andnot_ps(dummy_mask,fscal);
1795 /* Update vectorial force */
1796 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1797 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1798 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1800 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1801 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1802 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1804 /**************************
1805 * CALCULATE INTERACTIONS *
1806 **************************/
1808 r11 = _mm_mul_ps(rsq11,rinv11);
1809 r11 = _mm_andnot_ps(dummy_mask,r11);
1811 /* EWALD ELECTROSTATICS */
1813 /* Analytical PME correction */
1814 zeta2 = _mm_mul_ps(beta2,rsq11);
1815 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1816 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1817 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1818 felec = _mm_mul_ps(qq11,felec);
1822 fscal = _mm_andnot_ps(dummy_mask,fscal);
1824 /* Update vectorial force */
1825 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1826 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1827 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1829 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1830 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1831 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1833 /**************************
1834 * CALCULATE INTERACTIONS *
1835 **************************/
1837 r12 = _mm_mul_ps(rsq12,rinv12);
1838 r12 = _mm_andnot_ps(dummy_mask,r12);
1840 /* EWALD ELECTROSTATICS */
1842 /* Analytical PME correction */
1843 zeta2 = _mm_mul_ps(beta2,rsq12);
1844 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1845 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1846 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1847 felec = _mm_mul_ps(qq12,felec);
1851 fscal = _mm_andnot_ps(dummy_mask,fscal);
1853 /* Update vectorial force */
1854 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1855 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1856 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1858 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1859 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1860 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1862 /**************************
1863 * CALCULATE INTERACTIONS *
1864 **************************/
1866 r13 = _mm_mul_ps(rsq13,rinv13);
1867 r13 = _mm_andnot_ps(dummy_mask,r13);
1869 /* EWALD ELECTROSTATICS */
1871 /* Analytical PME correction */
1872 zeta2 = _mm_mul_ps(beta2,rsq13);
1873 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1874 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1875 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1876 felec = _mm_mul_ps(qq13,felec);
1880 fscal = _mm_andnot_ps(dummy_mask,fscal);
1882 /* Update vectorial force */
1883 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1884 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1885 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1887 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1888 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1889 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1891 /**************************
1892 * CALCULATE INTERACTIONS *
1893 **************************/
1895 r21 = _mm_mul_ps(rsq21,rinv21);
1896 r21 = _mm_andnot_ps(dummy_mask,r21);
1898 /* EWALD ELECTROSTATICS */
1900 /* Analytical PME correction */
1901 zeta2 = _mm_mul_ps(beta2,rsq21);
1902 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1903 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1904 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1905 felec = _mm_mul_ps(qq21,felec);
1909 fscal = _mm_andnot_ps(dummy_mask,fscal);
1911 /* Update vectorial force */
1912 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1913 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1914 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1916 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1917 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1918 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1920 /**************************
1921 * CALCULATE INTERACTIONS *
1922 **************************/
1924 r22 = _mm_mul_ps(rsq22,rinv22);
1925 r22 = _mm_andnot_ps(dummy_mask,r22);
1927 /* EWALD ELECTROSTATICS */
1929 /* Analytical PME correction */
1930 zeta2 = _mm_mul_ps(beta2,rsq22);
1931 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1932 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1933 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1934 felec = _mm_mul_ps(qq22,felec);
1938 fscal = _mm_andnot_ps(dummy_mask,fscal);
1940 /* Update vectorial force */
1941 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1942 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1943 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1945 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1946 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1947 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1949 /**************************
1950 * CALCULATE INTERACTIONS *
1951 **************************/
1953 r23 = _mm_mul_ps(rsq23,rinv23);
1954 r23 = _mm_andnot_ps(dummy_mask,r23);
1956 /* EWALD ELECTROSTATICS */
1958 /* Analytical PME correction */
1959 zeta2 = _mm_mul_ps(beta2,rsq23);
1960 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1961 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1962 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1963 felec = _mm_mul_ps(qq23,felec);
1967 fscal = _mm_andnot_ps(dummy_mask,fscal);
1969 /* Update vectorial force */
1970 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1971 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1972 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1974 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1975 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1976 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1978 /**************************
1979 * CALCULATE INTERACTIONS *
1980 **************************/
1982 r31 = _mm_mul_ps(rsq31,rinv31);
1983 r31 = _mm_andnot_ps(dummy_mask,r31);
1985 /* EWALD ELECTROSTATICS */
1987 /* Analytical PME correction */
1988 zeta2 = _mm_mul_ps(beta2,rsq31);
1989 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1990 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1991 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1992 felec = _mm_mul_ps(qq31,felec);
1996 fscal = _mm_andnot_ps(dummy_mask,fscal);
1998 /* Update vectorial force */
1999 fix3 = _mm_macc_ps(dx31,fscal,fix3);
2000 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
2001 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
2003 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
2004 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
2005 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
2007 /**************************
2008 * CALCULATE INTERACTIONS *
2009 **************************/
2011 r32 = _mm_mul_ps(rsq32,rinv32);
2012 r32 = _mm_andnot_ps(dummy_mask,r32);
2014 /* EWALD ELECTROSTATICS */
2016 /* Analytical PME correction */
2017 zeta2 = _mm_mul_ps(beta2,rsq32);
2018 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
2019 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2020 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2021 felec = _mm_mul_ps(qq32,felec);
2025 fscal = _mm_andnot_ps(dummy_mask,fscal);
2027 /* Update vectorial force */
2028 fix3 = _mm_macc_ps(dx32,fscal,fix3);
2029 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
2030 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2032 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2033 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2034 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2036 /**************************
2037 * CALCULATE INTERACTIONS *
2038 **************************/
2040 r33 = _mm_mul_ps(rsq33,rinv33);
2041 r33 = _mm_andnot_ps(dummy_mask,r33);
2043 /* EWALD ELECTROSTATICS */
2045 /* Analytical PME correction */
2046 zeta2 = _mm_mul_ps(beta2,rsq33);
2047 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
2048 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2049 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2050 felec = _mm_mul_ps(qq33,felec);
2054 fscal = _mm_andnot_ps(dummy_mask,fscal);
2056 /* Update vectorial force */
2057 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2058 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2059 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2061 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2062 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2063 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2065 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2066 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2067 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2068 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2070 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2071 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2072 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2074 /* Inner loop uses 294 flops */
2077 /* End of innermost loop */
2079 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2080 f+i_coord_offset,fshift+i_shift_offset);
2082 /* Increment number of inner iterations */
2083 inneriter += j_index_end - j_index_start;
2085 /* Outer loop uses 24 flops */
2088 /* Increment number of outer iterations */
2091 /* Update outer/inner flops */
2093 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*294);