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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 "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.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_GeomW3W3_VF_avx_128_fma_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJ_GeomW3W3_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;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
94 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
95 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
96 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
97 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
98 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
99 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
100 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
101 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
102 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
103 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
104 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
105 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
106 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
109 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
112 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
113 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
115 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
116 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
118 __m128 dummy_mask,cutoff_mask;
119 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
120 __m128 one = _mm_set1_ps(1.0);
121 __m128 two = _mm_set1_ps(2.0);
127 jindex = nlist->jindex;
129 shiftidx = nlist->shift;
131 shiftvec = fr->shift_vec[0];
132 fshift = fr->fshift[0];
133 facel = _mm_set1_ps(fr->epsfac);
134 charge = mdatoms->chargeA;
135 nvdwtype = fr->ntype;
137 vdwtype = mdatoms->typeA;
139 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
140 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
141 beta2 = _mm_mul_ps(beta,beta);
142 beta3 = _mm_mul_ps(beta,beta2);
143 ewtab = fr->ic->tabq_coul_FDV0;
144 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
145 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
147 /* Setup water-specific parameters */
148 inr = nlist->iinr[0];
149 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
150 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
151 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
152 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
154 jq0 = _mm_set1_ps(charge[inr+0]);
155 jq1 = _mm_set1_ps(charge[inr+1]);
156 jq2 = _mm_set1_ps(charge[inr+2]);
157 vdwjidx0A = 2*vdwtype[inr+0];
158 qq00 = _mm_mul_ps(iq0,jq0);
159 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
160 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
161 qq01 = _mm_mul_ps(iq0,jq1);
162 qq02 = _mm_mul_ps(iq0,jq2);
163 qq10 = _mm_mul_ps(iq1,jq0);
164 qq11 = _mm_mul_ps(iq1,jq1);
165 qq12 = _mm_mul_ps(iq1,jq2);
166 qq20 = _mm_mul_ps(iq2,jq0);
167 qq21 = _mm_mul_ps(iq2,jq1);
168 qq22 = _mm_mul_ps(iq2,jq2);
170 /* Avoid stupid compiler warnings */
171 jnrA = jnrB = jnrC = jnrD = 0;
180 for(iidx=0;iidx<4*DIM;iidx++)
185 /* Start outer loop over neighborlists */
186 for(iidx=0; iidx<nri; iidx++)
188 /* Load shift vector for this list */
189 i_shift_offset = DIM*shiftidx[iidx];
191 /* Load limits for loop over neighbors */
192 j_index_start = jindex[iidx];
193 j_index_end = jindex[iidx+1];
195 /* Get outer coordinate index */
197 i_coord_offset = DIM*inr;
199 /* Load i particle coords and add shift vector */
200 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
201 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
203 fix0 = _mm_setzero_ps();
204 fiy0 = _mm_setzero_ps();
205 fiz0 = _mm_setzero_ps();
206 fix1 = _mm_setzero_ps();
207 fiy1 = _mm_setzero_ps();
208 fiz1 = _mm_setzero_ps();
209 fix2 = _mm_setzero_ps();
210 fiy2 = _mm_setzero_ps();
211 fiz2 = _mm_setzero_ps();
213 /* Reset potential sums */
214 velecsum = _mm_setzero_ps();
215 vvdwsum = _mm_setzero_ps();
217 /* Start inner kernel loop */
218 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
221 /* Get j neighbor index, and coordinate index */
226 j_coord_offsetA = DIM*jnrA;
227 j_coord_offsetB = DIM*jnrB;
228 j_coord_offsetC = DIM*jnrC;
229 j_coord_offsetD = DIM*jnrD;
231 /* load j atom coordinates */
232 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
233 x+j_coord_offsetC,x+j_coord_offsetD,
234 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
236 /* Calculate displacement vector */
237 dx00 = _mm_sub_ps(ix0,jx0);
238 dy00 = _mm_sub_ps(iy0,jy0);
239 dz00 = _mm_sub_ps(iz0,jz0);
240 dx01 = _mm_sub_ps(ix0,jx1);
241 dy01 = _mm_sub_ps(iy0,jy1);
242 dz01 = _mm_sub_ps(iz0,jz1);
243 dx02 = _mm_sub_ps(ix0,jx2);
244 dy02 = _mm_sub_ps(iy0,jy2);
245 dz02 = _mm_sub_ps(iz0,jz2);
246 dx10 = _mm_sub_ps(ix1,jx0);
247 dy10 = _mm_sub_ps(iy1,jy0);
248 dz10 = _mm_sub_ps(iz1,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 dx20 = _mm_sub_ps(ix2,jx0);
256 dy20 = _mm_sub_ps(iy2,jy0);
257 dz20 = _mm_sub_ps(iz2,jz0);
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);
265 /* Calculate squared distance and things based on it */
266 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
267 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
268 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
269 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
270 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
271 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
272 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
273 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
274 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
276 rinv00 = gmx_mm_invsqrt_ps(rsq00);
277 rinv01 = gmx_mm_invsqrt_ps(rsq01);
278 rinv02 = gmx_mm_invsqrt_ps(rsq02);
279 rinv10 = gmx_mm_invsqrt_ps(rsq10);
280 rinv11 = gmx_mm_invsqrt_ps(rsq11);
281 rinv12 = gmx_mm_invsqrt_ps(rsq12);
282 rinv20 = gmx_mm_invsqrt_ps(rsq20);
283 rinv21 = gmx_mm_invsqrt_ps(rsq21);
284 rinv22 = gmx_mm_invsqrt_ps(rsq22);
286 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
287 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
288 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
289 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
290 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
291 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
292 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
293 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
294 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
296 fjx0 = _mm_setzero_ps();
297 fjy0 = _mm_setzero_ps();
298 fjz0 = _mm_setzero_ps();
299 fjx1 = _mm_setzero_ps();
300 fjy1 = _mm_setzero_ps();
301 fjz1 = _mm_setzero_ps();
302 fjx2 = _mm_setzero_ps();
303 fjy2 = _mm_setzero_ps();
304 fjz2 = _mm_setzero_ps();
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
310 r00 = _mm_mul_ps(rsq00,rinv00);
312 /* EWALD ELECTROSTATICS */
314 /* Analytical PME correction */
315 zeta2 = _mm_mul_ps(beta2,rsq00);
316 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
317 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
318 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
319 felec = _mm_mul_ps(qq00,felec);
320 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
321 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
322 velec = _mm_mul_ps(qq00,velec);
324 /* LENNARD-JONES DISPERSION/REPULSION */
326 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
327 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
328 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
329 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
330 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
332 /* Update potential sum for this i atom from the interaction with this j atom. */
333 velecsum = _mm_add_ps(velecsum,velec);
334 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
336 fscal = _mm_add_ps(felec,fvdw);
338 /* Update vectorial force */
339 fix0 = _mm_macc_ps(dx00,fscal,fix0);
340 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
341 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
343 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
344 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
345 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
347 /**************************
348 * CALCULATE INTERACTIONS *
349 **************************/
351 r01 = _mm_mul_ps(rsq01,rinv01);
353 /* EWALD ELECTROSTATICS */
355 /* Analytical PME correction */
356 zeta2 = _mm_mul_ps(beta2,rsq01);
357 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
358 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
359 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
360 felec = _mm_mul_ps(qq01,felec);
361 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
362 velec = _mm_nmacc_ps(pmecorrV,beta,rinv01);
363 velec = _mm_mul_ps(qq01,velec);
365 /* Update potential sum for this i atom from the interaction with this j atom. */
366 velecsum = _mm_add_ps(velecsum,velec);
370 /* Update vectorial force */
371 fix0 = _mm_macc_ps(dx01,fscal,fix0);
372 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
373 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
375 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
376 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
377 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
379 /**************************
380 * CALCULATE INTERACTIONS *
381 **************************/
383 r02 = _mm_mul_ps(rsq02,rinv02);
385 /* EWALD ELECTROSTATICS */
387 /* Analytical PME correction */
388 zeta2 = _mm_mul_ps(beta2,rsq02);
389 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
390 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
391 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
392 felec = _mm_mul_ps(qq02,felec);
393 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
394 velec = _mm_nmacc_ps(pmecorrV,beta,rinv02);
395 velec = _mm_mul_ps(qq02,velec);
397 /* Update potential sum for this i atom from the interaction with this j atom. */
398 velecsum = _mm_add_ps(velecsum,velec);
402 /* Update vectorial force */
403 fix0 = _mm_macc_ps(dx02,fscal,fix0);
404 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
405 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
407 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
408 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
409 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
411 /**************************
412 * CALCULATE INTERACTIONS *
413 **************************/
415 r10 = _mm_mul_ps(rsq10,rinv10);
417 /* EWALD ELECTROSTATICS */
419 /* Analytical PME correction */
420 zeta2 = _mm_mul_ps(beta2,rsq10);
421 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
422 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
423 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
424 felec = _mm_mul_ps(qq10,felec);
425 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
426 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
427 velec = _mm_mul_ps(qq10,velec);
429 /* Update potential sum for this i atom from the interaction with this j atom. */
430 velecsum = _mm_add_ps(velecsum,velec);
434 /* Update vectorial force */
435 fix1 = _mm_macc_ps(dx10,fscal,fix1);
436 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
437 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
439 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
440 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
441 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
443 /**************************
444 * CALCULATE INTERACTIONS *
445 **************************/
447 r11 = _mm_mul_ps(rsq11,rinv11);
449 /* EWALD ELECTROSTATICS */
451 /* Analytical PME correction */
452 zeta2 = _mm_mul_ps(beta2,rsq11);
453 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
454 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
455 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
456 felec = _mm_mul_ps(qq11,felec);
457 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
458 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
459 velec = _mm_mul_ps(qq11,velec);
461 /* Update potential sum for this i atom from the interaction with this j atom. */
462 velecsum = _mm_add_ps(velecsum,velec);
466 /* Update vectorial force */
467 fix1 = _mm_macc_ps(dx11,fscal,fix1);
468 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
469 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
471 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
472 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
473 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
475 /**************************
476 * CALCULATE INTERACTIONS *
477 **************************/
479 r12 = _mm_mul_ps(rsq12,rinv12);
481 /* EWALD ELECTROSTATICS */
483 /* Analytical PME correction */
484 zeta2 = _mm_mul_ps(beta2,rsq12);
485 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
486 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
487 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
488 felec = _mm_mul_ps(qq12,felec);
489 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
490 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
491 velec = _mm_mul_ps(qq12,velec);
493 /* Update potential sum for this i atom from the interaction with this j atom. */
494 velecsum = _mm_add_ps(velecsum,velec);
498 /* Update vectorial force */
499 fix1 = _mm_macc_ps(dx12,fscal,fix1);
500 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
501 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
503 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
504 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
505 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
507 /**************************
508 * CALCULATE INTERACTIONS *
509 **************************/
511 r20 = _mm_mul_ps(rsq20,rinv20);
513 /* EWALD ELECTROSTATICS */
515 /* Analytical PME correction */
516 zeta2 = _mm_mul_ps(beta2,rsq20);
517 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
518 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
519 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
520 felec = _mm_mul_ps(qq20,felec);
521 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
522 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
523 velec = _mm_mul_ps(qq20,velec);
525 /* Update potential sum for this i atom from the interaction with this j atom. */
526 velecsum = _mm_add_ps(velecsum,velec);
530 /* Update vectorial force */
531 fix2 = _mm_macc_ps(dx20,fscal,fix2);
532 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
533 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
535 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
536 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
537 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
539 /**************************
540 * CALCULATE INTERACTIONS *
541 **************************/
543 r21 = _mm_mul_ps(rsq21,rinv21);
545 /* EWALD ELECTROSTATICS */
547 /* Analytical PME correction */
548 zeta2 = _mm_mul_ps(beta2,rsq21);
549 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
550 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
551 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
552 felec = _mm_mul_ps(qq21,felec);
553 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
554 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
555 velec = _mm_mul_ps(qq21,velec);
557 /* Update potential sum for this i atom from the interaction with this j atom. */
558 velecsum = _mm_add_ps(velecsum,velec);
562 /* Update vectorial force */
563 fix2 = _mm_macc_ps(dx21,fscal,fix2);
564 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
565 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
567 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
568 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
569 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
571 /**************************
572 * CALCULATE INTERACTIONS *
573 **************************/
575 r22 = _mm_mul_ps(rsq22,rinv22);
577 /* EWALD ELECTROSTATICS */
579 /* Analytical PME correction */
580 zeta2 = _mm_mul_ps(beta2,rsq22);
581 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
582 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
583 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
584 felec = _mm_mul_ps(qq22,felec);
585 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
586 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
587 velec = _mm_mul_ps(qq22,velec);
589 /* Update potential sum for this i atom from the interaction with this j atom. */
590 velecsum = _mm_add_ps(velecsum,velec);
594 /* Update vectorial force */
595 fix2 = _mm_macc_ps(dx22,fscal,fix2);
596 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
597 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
599 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
600 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
601 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
603 fjptrA = f+j_coord_offsetA;
604 fjptrB = f+j_coord_offsetB;
605 fjptrC = f+j_coord_offsetC;
606 fjptrD = f+j_coord_offsetD;
608 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
609 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
611 /* Inner loop uses 273 flops */
617 /* Get j neighbor index, and coordinate index */
618 jnrlistA = jjnr[jidx];
619 jnrlistB = jjnr[jidx+1];
620 jnrlistC = jjnr[jidx+2];
621 jnrlistD = jjnr[jidx+3];
622 /* Sign of each element will be negative for non-real atoms.
623 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
624 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
626 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
627 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
628 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
629 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
630 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
631 j_coord_offsetA = DIM*jnrA;
632 j_coord_offsetB = DIM*jnrB;
633 j_coord_offsetC = DIM*jnrC;
634 j_coord_offsetD = DIM*jnrD;
636 /* load j atom coordinates */
637 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
638 x+j_coord_offsetC,x+j_coord_offsetD,
639 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
641 /* Calculate displacement vector */
642 dx00 = _mm_sub_ps(ix0,jx0);
643 dy00 = _mm_sub_ps(iy0,jy0);
644 dz00 = _mm_sub_ps(iz0,jz0);
645 dx01 = _mm_sub_ps(ix0,jx1);
646 dy01 = _mm_sub_ps(iy0,jy1);
647 dz01 = _mm_sub_ps(iz0,jz1);
648 dx02 = _mm_sub_ps(ix0,jx2);
649 dy02 = _mm_sub_ps(iy0,jy2);
650 dz02 = _mm_sub_ps(iz0,jz2);
651 dx10 = _mm_sub_ps(ix1,jx0);
652 dy10 = _mm_sub_ps(iy1,jy0);
653 dz10 = _mm_sub_ps(iz1,jz0);
654 dx11 = _mm_sub_ps(ix1,jx1);
655 dy11 = _mm_sub_ps(iy1,jy1);
656 dz11 = _mm_sub_ps(iz1,jz1);
657 dx12 = _mm_sub_ps(ix1,jx2);
658 dy12 = _mm_sub_ps(iy1,jy2);
659 dz12 = _mm_sub_ps(iz1,jz2);
660 dx20 = _mm_sub_ps(ix2,jx0);
661 dy20 = _mm_sub_ps(iy2,jy0);
662 dz20 = _mm_sub_ps(iz2,jz0);
663 dx21 = _mm_sub_ps(ix2,jx1);
664 dy21 = _mm_sub_ps(iy2,jy1);
665 dz21 = _mm_sub_ps(iz2,jz1);
666 dx22 = _mm_sub_ps(ix2,jx2);
667 dy22 = _mm_sub_ps(iy2,jy2);
668 dz22 = _mm_sub_ps(iz2,jz2);
670 /* Calculate squared distance and things based on it */
671 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
672 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
673 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
674 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
675 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
676 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
677 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
678 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
679 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
681 rinv00 = gmx_mm_invsqrt_ps(rsq00);
682 rinv01 = gmx_mm_invsqrt_ps(rsq01);
683 rinv02 = gmx_mm_invsqrt_ps(rsq02);
684 rinv10 = gmx_mm_invsqrt_ps(rsq10);
685 rinv11 = gmx_mm_invsqrt_ps(rsq11);
686 rinv12 = gmx_mm_invsqrt_ps(rsq12);
687 rinv20 = gmx_mm_invsqrt_ps(rsq20);
688 rinv21 = gmx_mm_invsqrt_ps(rsq21);
689 rinv22 = gmx_mm_invsqrt_ps(rsq22);
691 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
692 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
693 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
694 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
695 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
696 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
697 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
698 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
699 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
701 fjx0 = _mm_setzero_ps();
702 fjy0 = _mm_setzero_ps();
703 fjz0 = _mm_setzero_ps();
704 fjx1 = _mm_setzero_ps();
705 fjy1 = _mm_setzero_ps();
706 fjz1 = _mm_setzero_ps();
707 fjx2 = _mm_setzero_ps();
708 fjy2 = _mm_setzero_ps();
709 fjz2 = _mm_setzero_ps();
711 /**************************
712 * CALCULATE INTERACTIONS *
713 **************************/
715 r00 = _mm_mul_ps(rsq00,rinv00);
716 r00 = _mm_andnot_ps(dummy_mask,r00);
718 /* EWALD ELECTROSTATICS */
720 /* Analytical PME correction */
721 zeta2 = _mm_mul_ps(beta2,rsq00);
722 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
723 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
724 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
725 felec = _mm_mul_ps(qq00,felec);
726 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
727 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
728 velec = _mm_mul_ps(qq00,velec);
730 /* LENNARD-JONES DISPERSION/REPULSION */
732 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
733 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
734 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
735 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
736 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
738 /* Update potential sum for this i atom from the interaction with this j atom. */
739 velec = _mm_andnot_ps(dummy_mask,velec);
740 velecsum = _mm_add_ps(velecsum,velec);
741 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
742 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
744 fscal = _mm_add_ps(felec,fvdw);
746 fscal = _mm_andnot_ps(dummy_mask,fscal);
748 /* Update vectorial force */
749 fix0 = _mm_macc_ps(dx00,fscal,fix0);
750 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
751 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
753 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
754 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
755 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
757 /**************************
758 * CALCULATE INTERACTIONS *
759 **************************/
761 r01 = _mm_mul_ps(rsq01,rinv01);
762 r01 = _mm_andnot_ps(dummy_mask,r01);
764 /* EWALD ELECTROSTATICS */
766 /* Analytical PME correction */
767 zeta2 = _mm_mul_ps(beta2,rsq01);
768 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
769 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
770 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
771 felec = _mm_mul_ps(qq01,felec);
772 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
773 velec = _mm_nmacc_ps(pmecorrV,beta,rinv01);
774 velec = _mm_mul_ps(qq01,velec);
776 /* Update potential sum for this i atom from the interaction with this j atom. */
777 velec = _mm_andnot_ps(dummy_mask,velec);
778 velecsum = _mm_add_ps(velecsum,velec);
782 fscal = _mm_andnot_ps(dummy_mask,fscal);
784 /* Update vectorial force */
785 fix0 = _mm_macc_ps(dx01,fscal,fix0);
786 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
787 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
789 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
790 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
791 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
793 /**************************
794 * CALCULATE INTERACTIONS *
795 **************************/
797 r02 = _mm_mul_ps(rsq02,rinv02);
798 r02 = _mm_andnot_ps(dummy_mask,r02);
800 /* EWALD ELECTROSTATICS */
802 /* Analytical PME correction */
803 zeta2 = _mm_mul_ps(beta2,rsq02);
804 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
805 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
806 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
807 felec = _mm_mul_ps(qq02,felec);
808 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
809 velec = _mm_nmacc_ps(pmecorrV,beta,rinv02);
810 velec = _mm_mul_ps(qq02,velec);
812 /* Update potential sum for this i atom from the interaction with this j atom. */
813 velec = _mm_andnot_ps(dummy_mask,velec);
814 velecsum = _mm_add_ps(velecsum,velec);
818 fscal = _mm_andnot_ps(dummy_mask,fscal);
820 /* Update vectorial force */
821 fix0 = _mm_macc_ps(dx02,fscal,fix0);
822 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
823 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
825 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
826 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
827 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
829 /**************************
830 * CALCULATE INTERACTIONS *
831 **************************/
833 r10 = _mm_mul_ps(rsq10,rinv10);
834 r10 = _mm_andnot_ps(dummy_mask,r10);
836 /* EWALD ELECTROSTATICS */
838 /* Analytical PME correction */
839 zeta2 = _mm_mul_ps(beta2,rsq10);
840 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
841 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
842 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
843 felec = _mm_mul_ps(qq10,felec);
844 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
845 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
846 velec = _mm_mul_ps(qq10,velec);
848 /* Update potential sum for this i atom from the interaction with this j atom. */
849 velec = _mm_andnot_ps(dummy_mask,velec);
850 velecsum = _mm_add_ps(velecsum,velec);
854 fscal = _mm_andnot_ps(dummy_mask,fscal);
856 /* Update vectorial force */
857 fix1 = _mm_macc_ps(dx10,fscal,fix1);
858 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
859 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
861 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
862 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
863 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
865 /**************************
866 * CALCULATE INTERACTIONS *
867 **************************/
869 r11 = _mm_mul_ps(rsq11,rinv11);
870 r11 = _mm_andnot_ps(dummy_mask,r11);
872 /* EWALD ELECTROSTATICS */
874 /* Analytical PME correction */
875 zeta2 = _mm_mul_ps(beta2,rsq11);
876 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
877 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
878 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
879 felec = _mm_mul_ps(qq11,felec);
880 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
881 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
882 velec = _mm_mul_ps(qq11,velec);
884 /* Update potential sum for this i atom from the interaction with this j atom. */
885 velec = _mm_andnot_ps(dummy_mask,velec);
886 velecsum = _mm_add_ps(velecsum,velec);
890 fscal = _mm_andnot_ps(dummy_mask,fscal);
892 /* Update vectorial force */
893 fix1 = _mm_macc_ps(dx11,fscal,fix1);
894 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
895 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
897 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
898 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
899 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
901 /**************************
902 * CALCULATE INTERACTIONS *
903 **************************/
905 r12 = _mm_mul_ps(rsq12,rinv12);
906 r12 = _mm_andnot_ps(dummy_mask,r12);
908 /* EWALD ELECTROSTATICS */
910 /* Analytical PME correction */
911 zeta2 = _mm_mul_ps(beta2,rsq12);
912 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
913 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
914 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
915 felec = _mm_mul_ps(qq12,felec);
916 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
917 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
918 velec = _mm_mul_ps(qq12,velec);
920 /* Update potential sum for this i atom from the interaction with this j atom. */
921 velec = _mm_andnot_ps(dummy_mask,velec);
922 velecsum = _mm_add_ps(velecsum,velec);
926 fscal = _mm_andnot_ps(dummy_mask,fscal);
928 /* Update vectorial force */
929 fix1 = _mm_macc_ps(dx12,fscal,fix1);
930 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
931 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
933 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
934 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
935 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
937 /**************************
938 * CALCULATE INTERACTIONS *
939 **************************/
941 r20 = _mm_mul_ps(rsq20,rinv20);
942 r20 = _mm_andnot_ps(dummy_mask,r20);
944 /* EWALD ELECTROSTATICS */
946 /* Analytical PME correction */
947 zeta2 = _mm_mul_ps(beta2,rsq20);
948 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
949 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
950 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
951 felec = _mm_mul_ps(qq20,felec);
952 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
953 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
954 velec = _mm_mul_ps(qq20,velec);
956 /* Update potential sum for this i atom from the interaction with this j atom. */
957 velec = _mm_andnot_ps(dummy_mask,velec);
958 velecsum = _mm_add_ps(velecsum,velec);
962 fscal = _mm_andnot_ps(dummy_mask,fscal);
964 /* Update vectorial force */
965 fix2 = _mm_macc_ps(dx20,fscal,fix2);
966 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
967 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
969 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
970 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
971 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
973 /**************************
974 * CALCULATE INTERACTIONS *
975 **************************/
977 r21 = _mm_mul_ps(rsq21,rinv21);
978 r21 = _mm_andnot_ps(dummy_mask,r21);
980 /* EWALD ELECTROSTATICS */
982 /* Analytical PME correction */
983 zeta2 = _mm_mul_ps(beta2,rsq21);
984 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
985 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
986 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
987 felec = _mm_mul_ps(qq21,felec);
988 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
989 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
990 velec = _mm_mul_ps(qq21,velec);
992 /* Update potential sum for this i atom from the interaction with this j atom. */
993 velec = _mm_andnot_ps(dummy_mask,velec);
994 velecsum = _mm_add_ps(velecsum,velec);
998 fscal = _mm_andnot_ps(dummy_mask,fscal);
1000 /* Update vectorial force */
1001 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1002 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1003 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1005 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1006 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1007 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1009 /**************************
1010 * CALCULATE INTERACTIONS *
1011 **************************/
1013 r22 = _mm_mul_ps(rsq22,rinv22);
1014 r22 = _mm_andnot_ps(dummy_mask,r22);
1016 /* EWALD ELECTROSTATICS */
1018 /* Analytical PME correction */
1019 zeta2 = _mm_mul_ps(beta2,rsq22);
1020 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1021 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1022 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1023 felec = _mm_mul_ps(qq22,felec);
1024 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1025 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
1026 velec = _mm_mul_ps(qq22,velec);
1028 /* Update potential sum for this i atom from the interaction with this j atom. */
1029 velec = _mm_andnot_ps(dummy_mask,velec);
1030 velecsum = _mm_add_ps(velecsum,velec);
1034 fscal = _mm_andnot_ps(dummy_mask,fscal);
1036 /* Update vectorial force */
1037 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1038 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1039 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1041 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1042 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1043 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1045 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1046 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1047 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1048 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1050 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1051 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1053 /* Inner loop uses 282 flops */
1056 /* End of innermost loop */
1058 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1059 f+i_coord_offset,fshift+i_shift_offset);
1062 /* Update potential energies */
1063 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1064 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1066 /* Increment number of inner iterations */
1067 inneriter += j_index_end - j_index_start;
1069 /* Outer loop uses 20 flops */
1072 /* Increment number of outer iterations */
1075 /* Update outer/inner flops */
1077 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*282);
1080 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3W3_F_avx_128_fma_single
1081 * Electrostatics interaction: Ewald
1082 * VdW interaction: LennardJones
1083 * Geometry: Water3-Water3
1084 * Calculate force/pot: Force
1087 nb_kernel_ElecEw_VdwLJ_GeomW3W3_F_avx_128_fma_single
1088 (t_nblist * gmx_restrict nlist,
1089 rvec * gmx_restrict xx,
1090 rvec * gmx_restrict ff,
1091 t_forcerec * gmx_restrict fr,
1092 t_mdatoms * gmx_restrict mdatoms,
1093 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1094 t_nrnb * gmx_restrict nrnb)
1096 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1097 * just 0 for non-waters.
1098 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1099 * jnr indices corresponding to data put in the four positions in the SIMD register.
1101 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1102 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1103 int jnrA,jnrB,jnrC,jnrD;
1104 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1105 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1106 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1107 real rcutoff_scalar;
1108 real *shiftvec,*fshift,*x,*f;
1109 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1110 real scratch[4*DIM];
1111 __m128 fscal,rcutoff,rcutoff2,jidxall;
1113 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1115 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1117 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1118 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1119 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1120 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1121 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1122 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1123 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1124 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1125 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1126 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1127 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1128 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1129 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1130 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1131 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1132 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1133 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1136 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1139 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1140 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1142 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1143 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1145 __m128 dummy_mask,cutoff_mask;
1146 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1147 __m128 one = _mm_set1_ps(1.0);
1148 __m128 two = _mm_set1_ps(2.0);
1154 jindex = nlist->jindex;
1156 shiftidx = nlist->shift;
1158 shiftvec = fr->shift_vec[0];
1159 fshift = fr->fshift[0];
1160 facel = _mm_set1_ps(fr->epsfac);
1161 charge = mdatoms->chargeA;
1162 nvdwtype = fr->ntype;
1163 vdwparam = fr->nbfp;
1164 vdwtype = mdatoms->typeA;
1166 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1167 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
1168 beta2 = _mm_mul_ps(beta,beta);
1169 beta3 = _mm_mul_ps(beta,beta2);
1170 ewtab = fr->ic->tabq_coul_F;
1171 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1172 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1174 /* Setup water-specific parameters */
1175 inr = nlist->iinr[0];
1176 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1177 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1178 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1179 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1181 jq0 = _mm_set1_ps(charge[inr+0]);
1182 jq1 = _mm_set1_ps(charge[inr+1]);
1183 jq2 = _mm_set1_ps(charge[inr+2]);
1184 vdwjidx0A = 2*vdwtype[inr+0];
1185 qq00 = _mm_mul_ps(iq0,jq0);
1186 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1187 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1188 qq01 = _mm_mul_ps(iq0,jq1);
1189 qq02 = _mm_mul_ps(iq0,jq2);
1190 qq10 = _mm_mul_ps(iq1,jq0);
1191 qq11 = _mm_mul_ps(iq1,jq1);
1192 qq12 = _mm_mul_ps(iq1,jq2);
1193 qq20 = _mm_mul_ps(iq2,jq0);
1194 qq21 = _mm_mul_ps(iq2,jq1);
1195 qq22 = _mm_mul_ps(iq2,jq2);
1197 /* Avoid stupid compiler warnings */
1198 jnrA = jnrB = jnrC = jnrD = 0;
1199 j_coord_offsetA = 0;
1200 j_coord_offsetB = 0;
1201 j_coord_offsetC = 0;
1202 j_coord_offsetD = 0;
1207 for(iidx=0;iidx<4*DIM;iidx++)
1209 scratch[iidx] = 0.0;
1212 /* Start outer loop over neighborlists */
1213 for(iidx=0; iidx<nri; iidx++)
1215 /* Load shift vector for this list */
1216 i_shift_offset = DIM*shiftidx[iidx];
1218 /* Load limits for loop over neighbors */
1219 j_index_start = jindex[iidx];
1220 j_index_end = jindex[iidx+1];
1222 /* Get outer coordinate index */
1224 i_coord_offset = DIM*inr;
1226 /* Load i particle coords and add shift vector */
1227 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1228 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1230 fix0 = _mm_setzero_ps();
1231 fiy0 = _mm_setzero_ps();
1232 fiz0 = _mm_setzero_ps();
1233 fix1 = _mm_setzero_ps();
1234 fiy1 = _mm_setzero_ps();
1235 fiz1 = _mm_setzero_ps();
1236 fix2 = _mm_setzero_ps();
1237 fiy2 = _mm_setzero_ps();
1238 fiz2 = _mm_setzero_ps();
1240 /* Start inner kernel loop */
1241 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1244 /* Get j neighbor index, and coordinate index */
1246 jnrB = jjnr[jidx+1];
1247 jnrC = jjnr[jidx+2];
1248 jnrD = jjnr[jidx+3];
1249 j_coord_offsetA = DIM*jnrA;
1250 j_coord_offsetB = DIM*jnrB;
1251 j_coord_offsetC = DIM*jnrC;
1252 j_coord_offsetD = DIM*jnrD;
1254 /* load j atom coordinates */
1255 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1256 x+j_coord_offsetC,x+j_coord_offsetD,
1257 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1259 /* Calculate displacement vector */
1260 dx00 = _mm_sub_ps(ix0,jx0);
1261 dy00 = _mm_sub_ps(iy0,jy0);
1262 dz00 = _mm_sub_ps(iz0,jz0);
1263 dx01 = _mm_sub_ps(ix0,jx1);
1264 dy01 = _mm_sub_ps(iy0,jy1);
1265 dz01 = _mm_sub_ps(iz0,jz1);
1266 dx02 = _mm_sub_ps(ix0,jx2);
1267 dy02 = _mm_sub_ps(iy0,jy2);
1268 dz02 = _mm_sub_ps(iz0,jz2);
1269 dx10 = _mm_sub_ps(ix1,jx0);
1270 dy10 = _mm_sub_ps(iy1,jy0);
1271 dz10 = _mm_sub_ps(iz1,jz0);
1272 dx11 = _mm_sub_ps(ix1,jx1);
1273 dy11 = _mm_sub_ps(iy1,jy1);
1274 dz11 = _mm_sub_ps(iz1,jz1);
1275 dx12 = _mm_sub_ps(ix1,jx2);
1276 dy12 = _mm_sub_ps(iy1,jy2);
1277 dz12 = _mm_sub_ps(iz1,jz2);
1278 dx20 = _mm_sub_ps(ix2,jx0);
1279 dy20 = _mm_sub_ps(iy2,jy0);
1280 dz20 = _mm_sub_ps(iz2,jz0);
1281 dx21 = _mm_sub_ps(ix2,jx1);
1282 dy21 = _mm_sub_ps(iy2,jy1);
1283 dz21 = _mm_sub_ps(iz2,jz1);
1284 dx22 = _mm_sub_ps(ix2,jx2);
1285 dy22 = _mm_sub_ps(iy2,jy2);
1286 dz22 = _mm_sub_ps(iz2,jz2);
1288 /* Calculate squared distance and things based on it */
1289 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1290 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1291 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1292 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1293 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1294 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1295 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1296 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1297 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1299 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1300 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1301 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1302 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1303 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1304 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1305 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1306 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1307 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1309 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1310 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1311 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1312 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1313 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1314 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1315 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1316 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1317 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1319 fjx0 = _mm_setzero_ps();
1320 fjy0 = _mm_setzero_ps();
1321 fjz0 = _mm_setzero_ps();
1322 fjx1 = _mm_setzero_ps();
1323 fjy1 = _mm_setzero_ps();
1324 fjz1 = _mm_setzero_ps();
1325 fjx2 = _mm_setzero_ps();
1326 fjy2 = _mm_setzero_ps();
1327 fjz2 = _mm_setzero_ps();
1329 /**************************
1330 * CALCULATE INTERACTIONS *
1331 **************************/
1333 r00 = _mm_mul_ps(rsq00,rinv00);
1335 /* EWALD ELECTROSTATICS */
1337 /* Analytical PME correction */
1338 zeta2 = _mm_mul_ps(beta2,rsq00);
1339 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
1340 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1341 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1342 felec = _mm_mul_ps(qq00,felec);
1344 /* LENNARD-JONES DISPERSION/REPULSION */
1346 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1347 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1349 fscal = _mm_add_ps(felec,fvdw);
1351 /* Update vectorial force */
1352 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1353 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1354 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1356 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1357 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1358 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1360 /**************************
1361 * CALCULATE INTERACTIONS *
1362 **************************/
1364 r01 = _mm_mul_ps(rsq01,rinv01);
1366 /* EWALD ELECTROSTATICS */
1368 /* Analytical PME correction */
1369 zeta2 = _mm_mul_ps(beta2,rsq01);
1370 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
1371 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1372 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1373 felec = _mm_mul_ps(qq01,felec);
1377 /* Update vectorial force */
1378 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1379 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1380 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1382 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1383 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1384 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1386 /**************************
1387 * CALCULATE INTERACTIONS *
1388 **************************/
1390 r02 = _mm_mul_ps(rsq02,rinv02);
1392 /* EWALD ELECTROSTATICS */
1394 /* Analytical PME correction */
1395 zeta2 = _mm_mul_ps(beta2,rsq02);
1396 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
1397 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1398 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1399 felec = _mm_mul_ps(qq02,felec);
1403 /* Update vectorial force */
1404 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1405 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1406 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1408 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1409 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1410 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1412 /**************************
1413 * CALCULATE INTERACTIONS *
1414 **************************/
1416 r10 = _mm_mul_ps(rsq10,rinv10);
1418 /* EWALD ELECTROSTATICS */
1420 /* Analytical PME correction */
1421 zeta2 = _mm_mul_ps(beta2,rsq10);
1422 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1423 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1424 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1425 felec = _mm_mul_ps(qq10,felec);
1429 /* Update vectorial force */
1430 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1431 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1432 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1434 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1435 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1436 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1438 /**************************
1439 * CALCULATE INTERACTIONS *
1440 **************************/
1442 r11 = _mm_mul_ps(rsq11,rinv11);
1444 /* EWALD ELECTROSTATICS */
1446 /* Analytical PME correction */
1447 zeta2 = _mm_mul_ps(beta2,rsq11);
1448 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1449 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1450 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1451 felec = _mm_mul_ps(qq11,felec);
1455 /* Update vectorial force */
1456 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1457 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1458 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1460 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1461 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1462 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1464 /**************************
1465 * CALCULATE INTERACTIONS *
1466 **************************/
1468 r12 = _mm_mul_ps(rsq12,rinv12);
1470 /* EWALD ELECTROSTATICS */
1472 /* Analytical PME correction */
1473 zeta2 = _mm_mul_ps(beta2,rsq12);
1474 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1475 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1476 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1477 felec = _mm_mul_ps(qq12,felec);
1481 /* Update vectorial force */
1482 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1483 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1484 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1486 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1487 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1488 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1490 /**************************
1491 * CALCULATE INTERACTIONS *
1492 **************************/
1494 r20 = _mm_mul_ps(rsq20,rinv20);
1496 /* EWALD ELECTROSTATICS */
1498 /* Analytical PME correction */
1499 zeta2 = _mm_mul_ps(beta2,rsq20);
1500 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1501 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1502 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1503 felec = _mm_mul_ps(qq20,felec);
1507 /* Update vectorial force */
1508 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1509 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1510 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1512 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1513 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1514 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1516 /**************************
1517 * CALCULATE INTERACTIONS *
1518 **************************/
1520 r21 = _mm_mul_ps(rsq21,rinv21);
1522 /* EWALD ELECTROSTATICS */
1524 /* Analytical PME correction */
1525 zeta2 = _mm_mul_ps(beta2,rsq21);
1526 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1527 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1528 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1529 felec = _mm_mul_ps(qq21,felec);
1533 /* Update vectorial force */
1534 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1535 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1536 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1538 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1539 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1540 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1542 /**************************
1543 * CALCULATE INTERACTIONS *
1544 **************************/
1546 r22 = _mm_mul_ps(rsq22,rinv22);
1548 /* EWALD ELECTROSTATICS */
1550 /* Analytical PME correction */
1551 zeta2 = _mm_mul_ps(beta2,rsq22);
1552 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1553 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1554 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1555 felec = _mm_mul_ps(qq22,felec);
1559 /* Update vectorial force */
1560 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1561 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1562 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1564 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1565 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1566 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1568 fjptrA = f+j_coord_offsetA;
1569 fjptrB = f+j_coord_offsetB;
1570 fjptrC = f+j_coord_offsetC;
1571 fjptrD = f+j_coord_offsetD;
1573 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1574 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1576 /* Inner loop uses 259 flops */
1579 if(jidx<j_index_end)
1582 /* Get j neighbor index, and coordinate index */
1583 jnrlistA = jjnr[jidx];
1584 jnrlistB = jjnr[jidx+1];
1585 jnrlistC = jjnr[jidx+2];
1586 jnrlistD = jjnr[jidx+3];
1587 /* Sign of each element will be negative for non-real atoms.
1588 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1589 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1591 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1592 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1593 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1594 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1595 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1596 j_coord_offsetA = DIM*jnrA;
1597 j_coord_offsetB = DIM*jnrB;
1598 j_coord_offsetC = DIM*jnrC;
1599 j_coord_offsetD = DIM*jnrD;
1601 /* load j atom coordinates */
1602 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1603 x+j_coord_offsetC,x+j_coord_offsetD,
1604 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1606 /* Calculate displacement vector */
1607 dx00 = _mm_sub_ps(ix0,jx0);
1608 dy00 = _mm_sub_ps(iy0,jy0);
1609 dz00 = _mm_sub_ps(iz0,jz0);
1610 dx01 = _mm_sub_ps(ix0,jx1);
1611 dy01 = _mm_sub_ps(iy0,jy1);
1612 dz01 = _mm_sub_ps(iz0,jz1);
1613 dx02 = _mm_sub_ps(ix0,jx2);
1614 dy02 = _mm_sub_ps(iy0,jy2);
1615 dz02 = _mm_sub_ps(iz0,jz2);
1616 dx10 = _mm_sub_ps(ix1,jx0);
1617 dy10 = _mm_sub_ps(iy1,jy0);
1618 dz10 = _mm_sub_ps(iz1,jz0);
1619 dx11 = _mm_sub_ps(ix1,jx1);
1620 dy11 = _mm_sub_ps(iy1,jy1);
1621 dz11 = _mm_sub_ps(iz1,jz1);
1622 dx12 = _mm_sub_ps(ix1,jx2);
1623 dy12 = _mm_sub_ps(iy1,jy2);
1624 dz12 = _mm_sub_ps(iz1,jz2);
1625 dx20 = _mm_sub_ps(ix2,jx0);
1626 dy20 = _mm_sub_ps(iy2,jy0);
1627 dz20 = _mm_sub_ps(iz2,jz0);
1628 dx21 = _mm_sub_ps(ix2,jx1);
1629 dy21 = _mm_sub_ps(iy2,jy1);
1630 dz21 = _mm_sub_ps(iz2,jz1);
1631 dx22 = _mm_sub_ps(ix2,jx2);
1632 dy22 = _mm_sub_ps(iy2,jy2);
1633 dz22 = _mm_sub_ps(iz2,jz2);
1635 /* Calculate squared distance and things based on it */
1636 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1637 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1638 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1639 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1640 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1641 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1642 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1643 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1644 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1646 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1647 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1648 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1649 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1650 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1651 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1652 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1653 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1654 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1656 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1657 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1658 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1659 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1660 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1661 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1662 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1663 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1664 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1666 fjx0 = _mm_setzero_ps();
1667 fjy0 = _mm_setzero_ps();
1668 fjz0 = _mm_setzero_ps();
1669 fjx1 = _mm_setzero_ps();
1670 fjy1 = _mm_setzero_ps();
1671 fjz1 = _mm_setzero_ps();
1672 fjx2 = _mm_setzero_ps();
1673 fjy2 = _mm_setzero_ps();
1674 fjz2 = _mm_setzero_ps();
1676 /**************************
1677 * CALCULATE INTERACTIONS *
1678 **************************/
1680 r00 = _mm_mul_ps(rsq00,rinv00);
1681 r00 = _mm_andnot_ps(dummy_mask,r00);
1683 /* EWALD ELECTROSTATICS */
1685 /* Analytical PME correction */
1686 zeta2 = _mm_mul_ps(beta2,rsq00);
1687 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
1688 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1689 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1690 felec = _mm_mul_ps(qq00,felec);
1692 /* LENNARD-JONES DISPERSION/REPULSION */
1694 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1695 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1697 fscal = _mm_add_ps(felec,fvdw);
1699 fscal = _mm_andnot_ps(dummy_mask,fscal);
1701 /* Update vectorial force */
1702 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1703 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1704 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1706 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1707 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1708 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1710 /**************************
1711 * CALCULATE INTERACTIONS *
1712 **************************/
1714 r01 = _mm_mul_ps(rsq01,rinv01);
1715 r01 = _mm_andnot_ps(dummy_mask,r01);
1717 /* EWALD ELECTROSTATICS */
1719 /* Analytical PME correction */
1720 zeta2 = _mm_mul_ps(beta2,rsq01);
1721 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
1722 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1723 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1724 felec = _mm_mul_ps(qq01,felec);
1728 fscal = _mm_andnot_ps(dummy_mask,fscal);
1730 /* Update vectorial force */
1731 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1732 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1733 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1735 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1736 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1737 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1739 /**************************
1740 * CALCULATE INTERACTIONS *
1741 **************************/
1743 r02 = _mm_mul_ps(rsq02,rinv02);
1744 r02 = _mm_andnot_ps(dummy_mask,r02);
1746 /* EWALD ELECTROSTATICS */
1748 /* Analytical PME correction */
1749 zeta2 = _mm_mul_ps(beta2,rsq02);
1750 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
1751 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1752 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1753 felec = _mm_mul_ps(qq02,felec);
1757 fscal = _mm_andnot_ps(dummy_mask,fscal);
1759 /* Update vectorial force */
1760 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1761 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1762 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1764 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1765 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1766 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1768 /**************************
1769 * CALCULATE INTERACTIONS *
1770 **************************/
1772 r10 = _mm_mul_ps(rsq10,rinv10);
1773 r10 = _mm_andnot_ps(dummy_mask,r10);
1775 /* EWALD ELECTROSTATICS */
1777 /* Analytical PME correction */
1778 zeta2 = _mm_mul_ps(beta2,rsq10);
1779 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1780 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1781 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1782 felec = _mm_mul_ps(qq10,felec);
1786 fscal = _mm_andnot_ps(dummy_mask,fscal);
1788 /* Update vectorial force */
1789 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1790 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1791 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1793 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1794 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1795 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1797 /**************************
1798 * CALCULATE INTERACTIONS *
1799 **************************/
1801 r11 = _mm_mul_ps(rsq11,rinv11);
1802 r11 = _mm_andnot_ps(dummy_mask,r11);
1804 /* EWALD ELECTROSTATICS */
1806 /* Analytical PME correction */
1807 zeta2 = _mm_mul_ps(beta2,rsq11);
1808 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1809 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1810 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1811 felec = _mm_mul_ps(qq11,felec);
1815 fscal = _mm_andnot_ps(dummy_mask,fscal);
1817 /* Update vectorial force */
1818 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1819 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1820 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1822 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1823 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1824 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1826 /**************************
1827 * CALCULATE INTERACTIONS *
1828 **************************/
1830 r12 = _mm_mul_ps(rsq12,rinv12);
1831 r12 = _mm_andnot_ps(dummy_mask,r12);
1833 /* EWALD ELECTROSTATICS */
1835 /* Analytical PME correction */
1836 zeta2 = _mm_mul_ps(beta2,rsq12);
1837 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1838 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1839 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1840 felec = _mm_mul_ps(qq12,felec);
1844 fscal = _mm_andnot_ps(dummy_mask,fscal);
1846 /* Update vectorial force */
1847 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1848 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1849 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1851 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1852 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1853 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1855 /**************************
1856 * CALCULATE INTERACTIONS *
1857 **************************/
1859 r20 = _mm_mul_ps(rsq20,rinv20);
1860 r20 = _mm_andnot_ps(dummy_mask,r20);
1862 /* EWALD ELECTROSTATICS */
1864 /* Analytical PME correction */
1865 zeta2 = _mm_mul_ps(beta2,rsq20);
1866 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1867 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1868 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1869 felec = _mm_mul_ps(qq20,felec);
1873 fscal = _mm_andnot_ps(dummy_mask,fscal);
1875 /* Update vectorial force */
1876 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1877 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1878 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1880 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1881 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1882 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1884 /**************************
1885 * CALCULATE INTERACTIONS *
1886 **************************/
1888 r21 = _mm_mul_ps(rsq21,rinv21);
1889 r21 = _mm_andnot_ps(dummy_mask,r21);
1891 /* EWALD ELECTROSTATICS */
1893 /* Analytical PME correction */
1894 zeta2 = _mm_mul_ps(beta2,rsq21);
1895 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1896 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1897 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1898 felec = _mm_mul_ps(qq21,felec);
1902 fscal = _mm_andnot_ps(dummy_mask,fscal);
1904 /* Update vectorial force */
1905 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1906 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1907 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1909 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1910 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1911 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1913 /**************************
1914 * CALCULATE INTERACTIONS *
1915 **************************/
1917 r22 = _mm_mul_ps(rsq22,rinv22);
1918 r22 = _mm_andnot_ps(dummy_mask,r22);
1920 /* EWALD ELECTROSTATICS */
1922 /* Analytical PME correction */
1923 zeta2 = _mm_mul_ps(beta2,rsq22);
1924 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1925 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1926 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1927 felec = _mm_mul_ps(qq22,felec);
1931 fscal = _mm_andnot_ps(dummy_mask,fscal);
1933 /* Update vectorial force */
1934 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1935 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1936 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1938 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1939 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1940 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1942 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1943 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1944 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1945 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1947 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1948 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1950 /* Inner loop uses 268 flops */
1953 /* End of innermost loop */
1955 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1956 f+i_coord_offset,fshift+i_shift_offset);
1958 /* Increment number of inner iterations */
1959 inneriter += j_index_end - j_index_start;
1961 /* Outer loop uses 18 flops */
1964 /* Increment number of outer iterations */
1967 /* Update outer/inner flops */
1969 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*268);