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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_VdwCSTab_GeomW4W4_VF_avx_128_fma_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwCSTab_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 __m128i ifour = _mm_set1_epi32(4);
121 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
124 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
125 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
127 __m128 dummy_mask,cutoff_mask;
128 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
129 __m128 one = _mm_set1_ps(1.0);
130 __m128 two = _mm_set1_ps(2.0);
136 jindex = nlist->jindex;
138 shiftidx = nlist->shift;
140 shiftvec = fr->shift_vec[0];
141 fshift = fr->fshift[0];
142 facel = _mm_set1_ps(fr->epsfac);
143 charge = mdatoms->chargeA;
144 nvdwtype = fr->ntype;
146 vdwtype = mdatoms->typeA;
148 vftab = kernel_data->table_vdw->data;
149 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
151 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
152 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
153 beta2 = _mm_mul_ps(beta,beta);
154 beta3 = _mm_mul_ps(beta,beta2);
155 ewtab = fr->ic->tabq_coul_FDV0;
156 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
157 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
159 /* Setup water-specific parameters */
160 inr = nlist->iinr[0];
161 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
162 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
163 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
164 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
166 jq1 = _mm_set1_ps(charge[inr+1]);
167 jq2 = _mm_set1_ps(charge[inr+2]);
168 jq3 = _mm_set1_ps(charge[inr+3]);
169 vdwjidx0A = 2*vdwtype[inr+0];
170 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
171 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
172 qq11 = _mm_mul_ps(iq1,jq1);
173 qq12 = _mm_mul_ps(iq1,jq2);
174 qq13 = _mm_mul_ps(iq1,jq3);
175 qq21 = _mm_mul_ps(iq2,jq1);
176 qq22 = _mm_mul_ps(iq2,jq2);
177 qq23 = _mm_mul_ps(iq2,jq3);
178 qq31 = _mm_mul_ps(iq3,jq1);
179 qq32 = _mm_mul_ps(iq3,jq2);
180 qq33 = _mm_mul_ps(iq3,jq3);
182 /* Avoid stupid compiler warnings */
183 jnrA = jnrB = jnrC = jnrD = 0;
192 for(iidx=0;iidx<4*DIM;iidx++)
197 /* Start outer loop over neighborlists */
198 for(iidx=0; iidx<nri; iidx++)
200 /* Load shift vector for this list */
201 i_shift_offset = DIM*shiftidx[iidx];
203 /* Load limits for loop over neighbors */
204 j_index_start = jindex[iidx];
205 j_index_end = jindex[iidx+1];
207 /* Get outer coordinate index */
209 i_coord_offset = DIM*inr;
211 /* Load i particle coords and add shift vector */
212 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
213 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
215 fix0 = _mm_setzero_ps();
216 fiy0 = _mm_setzero_ps();
217 fiz0 = _mm_setzero_ps();
218 fix1 = _mm_setzero_ps();
219 fiy1 = _mm_setzero_ps();
220 fiz1 = _mm_setzero_ps();
221 fix2 = _mm_setzero_ps();
222 fiy2 = _mm_setzero_ps();
223 fiz2 = _mm_setzero_ps();
224 fix3 = _mm_setzero_ps();
225 fiy3 = _mm_setzero_ps();
226 fiz3 = _mm_setzero_ps();
228 /* Reset potential sums */
229 velecsum = _mm_setzero_ps();
230 vvdwsum = _mm_setzero_ps();
232 /* Start inner kernel loop */
233 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
236 /* Get j neighbor index, and coordinate index */
241 j_coord_offsetA = DIM*jnrA;
242 j_coord_offsetB = DIM*jnrB;
243 j_coord_offsetC = DIM*jnrC;
244 j_coord_offsetD = DIM*jnrD;
246 /* load j atom coordinates */
247 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
248 x+j_coord_offsetC,x+j_coord_offsetD,
249 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
250 &jy2,&jz2,&jx3,&jy3,&jz3);
252 /* Calculate displacement vector */
253 dx00 = _mm_sub_ps(ix0,jx0);
254 dy00 = _mm_sub_ps(iy0,jy0);
255 dz00 = _mm_sub_ps(iz0,jz0);
256 dx11 = _mm_sub_ps(ix1,jx1);
257 dy11 = _mm_sub_ps(iy1,jy1);
258 dz11 = _mm_sub_ps(iz1,jz1);
259 dx12 = _mm_sub_ps(ix1,jx2);
260 dy12 = _mm_sub_ps(iy1,jy2);
261 dz12 = _mm_sub_ps(iz1,jz2);
262 dx13 = _mm_sub_ps(ix1,jx3);
263 dy13 = _mm_sub_ps(iy1,jy3);
264 dz13 = _mm_sub_ps(iz1,jz3);
265 dx21 = _mm_sub_ps(ix2,jx1);
266 dy21 = _mm_sub_ps(iy2,jy1);
267 dz21 = _mm_sub_ps(iz2,jz1);
268 dx22 = _mm_sub_ps(ix2,jx2);
269 dy22 = _mm_sub_ps(iy2,jy2);
270 dz22 = _mm_sub_ps(iz2,jz2);
271 dx23 = _mm_sub_ps(ix2,jx3);
272 dy23 = _mm_sub_ps(iy2,jy3);
273 dz23 = _mm_sub_ps(iz2,jz3);
274 dx31 = _mm_sub_ps(ix3,jx1);
275 dy31 = _mm_sub_ps(iy3,jy1);
276 dz31 = _mm_sub_ps(iz3,jz1);
277 dx32 = _mm_sub_ps(ix3,jx2);
278 dy32 = _mm_sub_ps(iy3,jy2);
279 dz32 = _mm_sub_ps(iz3,jz2);
280 dx33 = _mm_sub_ps(ix3,jx3);
281 dy33 = _mm_sub_ps(iy3,jy3);
282 dz33 = _mm_sub_ps(iz3,jz3);
284 /* Calculate squared distance and things based on it */
285 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
286 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
287 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
288 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
289 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
290 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
291 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
292 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
293 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
294 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
296 rinv00 = gmx_mm_invsqrt_ps(rsq00);
297 rinv11 = gmx_mm_invsqrt_ps(rsq11);
298 rinv12 = gmx_mm_invsqrt_ps(rsq12);
299 rinv13 = gmx_mm_invsqrt_ps(rsq13);
300 rinv21 = gmx_mm_invsqrt_ps(rsq21);
301 rinv22 = gmx_mm_invsqrt_ps(rsq22);
302 rinv23 = gmx_mm_invsqrt_ps(rsq23);
303 rinv31 = gmx_mm_invsqrt_ps(rsq31);
304 rinv32 = gmx_mm_invsqrt_ps(rsq32);
305 rinv33 = gmx_mm_invsqrt_ps(rsq33);
307 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
308 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
309 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
310 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
311 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
312 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
313 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
314 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
315 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
317 fjx0 = _mm_setzero_ps();
318 fjy0 = _mm_setzero_ps();
319 fjz0 = _mm_setzero_ps();
320 fjx1 = _mm_setzero_ps();
321 fjy1 = _mm_setzero_ps();
322 fjz1 = _mm_setzero_ps();
323 fjx2 = _mm_setzero_ps();
324 fjy2 = _mm_setzero_ps();
325 fjz2 = _mm_setzero_ps();
326 fjx3 = _mm_setzero_ps();
327 fjy3 = _mm_setzero_ps();
328 fjz3 = _mm_setzero_ps();
330 /**************************
331 * CALCULATE INTERACTIONS *
332 **************************/
334 r00 = _mm_mul_ps(rsq00,rinv00);
336 /* Calculate table index by multiplying r with table scale and truncate to integer */
337 rt = _mm_mul_ps(r00,vftabscale);
338 vfitab = _mm_cvttps_epi32(rt);
340 vfeps = _mm_frcz_ps(rt);
342 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
344 twovfeps = _mm_add_ps(vfeps,vfeps);
345 vfitab = _mm_slli_epi32(vfitab,3);
347 /* CUBIC SPLINE TABLE DISPERSION */
348 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
349 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
350 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
351 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
352 _MM_TRANSPOSE4_PS(Y,F,G,H);
353 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
354 VV = _mm_macc_ps(vfeps,Fp,Y);
355 vvdw6 = _mm_mul_ps(c6_00,VV);
356 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
357 fvdw6 = _mm_mul_ps(c6_00,FF);
359 /* CUBIC SPLINE TABLE REPULSION */
360 vfitab = _mm_add_epi32(vfitab,ifour);
361 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
362 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
363 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
364 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
365 _MM_TRANSPOSE4_PS(Y,F,G,H);
366 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
367 VV = _mm_macc_ps(vfeps,Fp,Y);
368 vvdw12 = _mm_mul_ps(c12_00,VV);
369 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
370 fvdw12 = _mm_mul_ps(c12_00,FF);
371 vvdw = _mm_add_ps(vvdw12,vvdw6);
372 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
374 /* Update potential sum for this i atom from the interaction with this j atom. */
375 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
379 /* Update vectorial force */
380 fix0 = _mm_macc_ps(dx00,fscal,fix0);
381 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
382 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
384 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
385 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
386 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
388 /**************************
389 * CALCULATE INTERACTIONS *
390 **************************/
392 r11 = _mm_mul_ps(rsq11,rinv11);
394 /* EWALD ELECTROSTATICS */
396 /* Analytical PME correction */
397 zeta2 = _mm_mul_ps(beta2,rsq11);
398 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
399 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
400 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
401 felec = _mm_mul_ps(qq11,felec);
402 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
403 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
404 velec = _mm_mul_ps(qq11,velec);
406 /* Update potential sum for this i atom from the interaction with this j atom. */
407 velecsum = _mm_add_ps(velecsum,velec);
411 /* Update vectorial force */
412 fix1 = _mm_macc_ps(dx11,fscal,fix1);
413 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
414 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
416 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
417 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
418 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
420 /**************************
421 * CALCULATE INTERACTIONS *
422 **************************/
424 r12 = _mm_mul_ps(rsq12,rinv12);
426 /* EWALD ELECTROSTATICS */
428 /* Analytical PME correction */
429 zeta2 = _mm_mul_ps(beta2,rsq12);
430 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
431 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
432 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
433 felec = _mm_mul_ps(qq12,felec);
434 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
435 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
436 velec = _mm_mul_ps(qq12,velec);
438 /* Update potential sum for this i atom from the interaction with this j atom. */
439 velecsum = _mm_add_ps(velecsum,velec);
443 /* Update vectorial force */
444 fix1 = _mm_macc_ps(dx12,fscal,fix1);
445 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
446 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
448 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
449 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
450 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
452 /**************************
453 * CALCULATE INTERACTIONS *
454 **************************/
456 r13 = _mm_mul_ps(rsq13,rinv13);
458 /* EWALD ELECTROSTATICS */
460 /* Analytical PME correction */
461 zeta2 = _mm_mul_ps(beta2,rsq13);
462 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
463 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
464 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
465 felec = _mm_mul_ps(qq13,felec);
466 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
467 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
468 velec = _mm_mul_ps(qq13,velec);
470 /* Update potential sum for this i atom from the interaction with this j atom. */
471 velecsum = _mm_add_ps(velecsum,velec);
475 /* Update vectorial force */
476 fix1 = _mm_macc_ps(dx13,fscal,fix1);
477 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
478 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
480 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
481 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
482 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
484 /**************************
485 * CALCULATE INTERACTIONS *
486 **************************/
488 r21 = _mm_mul_ps(rsq21,rinv21);
490 /* EWALD ELECTROSTATICS */
492 /* Analytical PME correction */
493 zeta2 = _mm_mul_ps(beta2,rsq21);
494 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
495 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
496 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
497 felec = _mm_mul_ps(qq21,felec);
498 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
499 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
500 velec = _mm_mul_ps(qq21,velec);
502 /* Update potential sum for this i atom from the interaction with this j atom. */
503 velecsum = _mm_add_ps(velecsum,velec);
507 /* Update vectorial force */
508 fix2 = _mm_macc_ps(dx21,fscal,fix2);
509 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
510 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
512 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
513 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
514 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
516 /**************************
517 * CALCULATE INTERACTIONS *
518 **************************/
520 r22 = _mm_mul_ps(rsq22,rinv22);
522 /* EWALD ELECTROSTATICS */
524 /* Analytical PME correction */
525 zeta2 = _mm_mul_ps(beta2,rsq22);
526 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
527 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
528 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
529 felec = _mm_mul_ps(qq22,felec);
530 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
531 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
532 velec = _mm_mul_ps(qq22,velec);
534 /* Update potential sum for this i atom from the interaction with this j atom. */
535 velecsum = _mm_add_ps(velecsum,velec);
539 /* Update vectorial force */
540 fix2 = _mm_macc_ps(dx22,fscal,fix2);
541 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
542 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
544 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
545 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
546 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
548 /**************************
549 * CALCULATE INTERACTIONS *
550 **************************/
552 r23 = _mm_mul_ps(rsq23,rinv23);
554 /* EWALD ELECTROSTATICS */
556 /* Analytical PME correction */
557 zeta2 = _mm_mul_ps(beta2,rsq23);
558 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
559 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
560 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
561 felec = _mm_mul_ps(qq23,felec);
562 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
563 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
564 velec = _mm_mul_ps(qq23,velec);
566 /* Update potential sum for this i atom from the interaction with this j atom. */
567 velecsum = _mm_add_ps(velecsum,velec);
571 /* Update vectorial force */
572 fix2 = _mm_macc_ps(dx23,fscal,fix2);
573 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
574 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
576 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
577 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
578 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
580 /**************************
581 * CALCULATE INTERACTIONS *
582 **************************/
584 r31 = _mm_mul_ps(rsq31,rinv31);
586 /* EWALD ELECTROSTATICS */
588 /* Analytical PME correction */
589 zeta2 = _mm_mul_ps(beta2,rsq31);
590 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
591 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
592 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
593 felec = _mm_mul_ps(qq31,felec);
594 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
595 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
596 velec = _mm_mul_ps(qq31,velec);
598 /* Update potential sum for this i atom from the interaction with this j atom. */
599 velecsum = _mm_add_ps(velecsum,velec);
603 /* Update vectorial force */
604 fix3 = _mm_macc_ps(dx31,fscal,fix3);
605 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
606 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
608 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
609 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
610 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
612 /**************************
613 * CALCULATE INTERACTIONS *
614 **************************/
616 r32 = _mm_mul_ps(rsq32,rinv32);
618 /* EWALD ELECTROSTATICS */
620 /* Analytical PME correction */
621 zeta2 = _mm_mul_ps(beta2,rsq32);
622 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
623 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
624 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
625 felec = _mm_mul_ps(qq32,felec);
626 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
627 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
628 velec = _mm_mul_ps(qq32,velec);
630 /* Update potential sum for this i atom from the interaction with this j atom. */
631 velecsum = _mm_add_ps(velecsum,velec);
635 /* Update vectorial force */
636 fix3 = _mm_macc_ps(dx32,fscal,fix3);
637 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
638 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
640 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
641 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
642 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
644 /**************************
645 * CALCULATE INTERACTIONS *
646 **************************/
648 r33 = _mm_mul_ps(rsq33,rinv33);
650 /* EWALD ELECTROSTATICS */
652 /* Analytical PME correction */
653 zeta2 = _mm_mul_ps(beta2,rsq33);
654 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
655 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
656 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
657 felec = _mm_mul_ps(qq33,felec);
658 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
659 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
660 velec = _mm_mul_ps(qq33,velec);
662 /* Update potential sum for this i atom from the interaction with this j atom. */
663 velecsum = _mm_add_ps(velecsum,velec);
667 /* Update vectorial force */
668 fix3 = _mm_macc_ps(dx33,fscal,fix3);
669 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
670 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
672 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
673 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
674 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
676 fjptrA = f+j_coord_offsetA;
677 fjptrB = f+j_coord_offsetB;
678 fjptrC = f+j_coord_offsetC;
679 fjptrD = f+j_coord_offsetD;
681 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
682 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
683 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
685 /* Inner loop uses 323 flops */
691 /* Get j neighbor index, and coordinate index */
692 jnrlistA = jjnr[jidx];
693 jnrlistB = jjnr[jidx+1];
694 jnrlistC = jjnr[jidx+2];
695 jnrlistD = jjnr[jidx+3];
696 /* Sign of each element will be negative for non-real atoms.
697 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
698 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
700 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
701 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
702 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
703 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
704 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
705 j_coord_offsetA = DIM*jnrA;
706 j_coord_offsetB = DIM*jnrB;
707 j_coord_offsetC = DIM*jnrC;
708 j_coord_offsetD = DIM*jnrD;
710 /* load j atom coordinates */
711 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
712 x+j_coord_offsetC,x+j_coord_offsetD,
713 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
714 &jy2,&jz2,&jx3,&jy3,&jz3);
716 /* Calculate displacement vector */
717 dx00 = _mm_sub_ps(ix0,jx0);
718 dy00 = _mm_sub_ps(iy0,jy0);
719 dz00 = _mm_sub_ps(iz0,jz0);
720 dx11 = _mm_sub_ps(ix1,jx1);
721 dy11 = _mm_sub_ps(iy1,jy1);
722 dz11 = _mm_sub_ps(iz1,jz1);
723 dx12 = _mm_sub_ps(ix1,jx2);
724 dy12 = _mm_sub_ps(iy1,jy2);
725 dz12 = _mm_sub_ps(iz1,jz2);
726 dx13 = _mm_sub_ps(ix1,jx3);
727 dy13 = _mm_sub_ps(iy1,jy3);
728 dz13 = _mm_sub_ps(iz1,jz3);
729 dx21 = _mm_sub_ps(ix2,jx1);
730 dy21 = _mm_sub_ps(iy2,jy1);
731 dz21 = _mm_sub_ps(iz2,jz1);
732 dx22 = _mm_sub_ps(ix2,jx2);
733 dy22 = _mm_sub_ps(iy2,jy2);
734 dz22 = _mm_sub_ps(iz2,jz2);
735 dx23 = _mm_sub_ps(ix2,jx3);
736 dy23 = _mm_sub_ps(iy2,jy3);
737 dz23 = _mm_sub_ps(iz2,jz3);
738 dx31 = _mm_sub_ps(ix3,jx1);
739 dy31 = _mm_sub_ps(iy3,jy1);
740 dz31 = _mm_sub_ps(iz3,jz1);
741 dx32 = _mm_sub_ps(ix3,jx2);
742 dy32 = _mm_sub_ps(iy3,jy2);
743 dz32 = _mm_sub_ps(iz3,jz2);
744 dx33 = _mm_sub_ps(ix3,jx3);
745 dy33 = _mm_sub_ps(iy3,jy3);
746 dz33 = _mm_sub_ps(iz3,jz3);
748 /* Calculate squared distance and things based on it */
749 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
750 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
751 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
752 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
753 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
754 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
755 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
756 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
757 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
758 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
760 rinv00 = gmx_mm_invsqrt_ps(rsq00);
761 rinv11 = gmx_mm_invsqrt_ps(rsq11);
762 rinv12 = gmx_mm_invsqrt_ps(rsq12);
763 rinv13 = gmx_mm_invsqrt_ps(rsq13);
764 rinv21 = gmx_mm_invsqrt_ps(rsq21);
765 rinv22 = gmx_mm_invsqrt_ps(rsq22);
766 rinv23 = gmx_mm_invsqrt_ps(rsq23);
767 rinv31 = gmx_mm_invsqrt_ps(rsq31);
768 rinv32 = gmx_mm_invsqrt_ps(rsq32);
769 rinv33 = gmx_mm_invsqrt_ps(rsq33);
771 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
772 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
773 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
774 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
775 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
776 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
777 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
778 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
779 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
781 fjx0 = _mm_setzero_ps();
782 fjy0 = _mm_setzero_ps();
783 fjz0 = _mm_setzero_ps();
784 fjx1 = _mm_setzero_ps();
785 fjy1 = _mm_setzero_ps();
786 fjz1 = _mm_setzero_ps();
787 fjx2 = _mm_setzero_ps();
788 fjy2 = _mm_setzero_ps();
789 fjz2 = _mm_setzero_ps();
790 fjx3 = _mm_setzero_ps();
791 fjy3 = _mm_setzero_ps();
792 fjz3 = _mm_setzero_ps();
794 /**************************
795 * CALCULATE INTERACTIONS *
796 **************************/
798 r00 = _mm_mul_ps(rsq00,rinv00);
799 r00 = _mm_andnot_ps(dummy_mask,r00);
801 /* Calculate table index by multiplying r with table scale and truncate to integer */
802 rt = _mm_mul_ps(r00,vftabscale);
803 vfitab = _mm_cvttps_epi32(rt);
805 vfeps = _mm_frcz_ps(rt);
807 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
809 twovfeps = _mm_add_ps(vfeps,vfeps);
810 vfitab = _mm_slli_epi32(vfitab,3);
812 /* CUBIC SPLINE TABLE DISPERSION */
813 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
814 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
815 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
816 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
817 _MM_TRANSPOSE4_PS(Y,F,G,H);
818 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
819 VV = _mm_macc_ps(vfeps,Fp,Y);
820 vvdw6 = _mm_mul_ps(c6_00,VV);
821 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
822 fvdw6 = _mm_mul_ps(c6_00,FF);
824 /* CUBIC SPLINE TABLE REPULSION */
825 vfitab = _mm_add_epi32(vfitab,ifour);
826 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
827 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
828 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
829 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
830 _MM_TRANSPOSE4_PS(Y,F,G,H);
831 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
832 VV = _mm_macc_ps(vfeps,Fp,Y);
833 vvdw12 = _mm_mul_ps(c12_00,VV);
834 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
835 fvdw12 = _mm_mul_ps(c12_00,FF);
836 vvdw = _mm_add_ps(vvdw12,vvdw6);
837 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
839 /* Update potential sum for this i atom from the interaction with this j atom. */
840 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
841 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
845 fscal = _mm_andnot_ps(dummy_mask,fscal);
847 /* Update vectorial force */
848 fix0 = _mm_macc_ps(dx00,fscal,fix0);
849 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
850 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
852 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
853 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
854 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
856 /**************************
857 * CALCULATE INTERACTIONS *
858 **************************/
860 r11 = _mm_mul_ps(rsq11,rinv11);
861 r11 = _mm_andnot_ps(dummy_mask,r11);
863 /* EWALD ELECTROSTATICS */
865 /* Analytical PME correction */
866 zeta2 = _mm_mul_ps(beta2,rsq11);
867 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
868 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
869 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
870 felec = _mm_mul_ps(qq11,felec);
871 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
872 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
873 velec = _mm_mul_ps(qq11,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(dx11,fscal,fix1);
885 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
886 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
888 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
889 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
890 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
892 /**************************
893 * CALCULATE INTERACTIONS *
894 **************************/
896 r12 = _mm_mul_ps(rsq12,rinv12);
897 r12 = _mm_andnot_ps(dummy_mask,r12);
899 /* EWALD ELECTROSTATICS */
901 /* Analytical PME correction */
902 zeta2 = _mm_mul_ps(beta2,rsq12);
903 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
904 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
905 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
906 felec = _mm_mul_ps(qq12,felec);
907 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
908 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
909 velec = _mm_mul_ps(qq12,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 fix1 = _mm_macc_ps(dx12,fscal,fix1);
921 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
922 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
924 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
925 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
926 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
928 /**************************
929 * CALCULATE INTERACTIONS *
930 **************************/
932 r13 = _mm_mul_ps(rsq13,rinv13);
933 r13 = _mm_andnot_ps(dummy_mask,r13);
935 /* EWALD ELECTROSTATICS */
937 /* Analytical PME correction */
938 zeta2 = _mm_mul_ps(beta2,rsq13);
939 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
940 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
941 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
942 felec = _mm_mul_ps(qq13,felec);
943 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
944 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
945 velec = _mm_mul_ps(qq13,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 fix1 = _mm_macc_ps(dx13,fscal,fix1);
957 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
958 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
960 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
961 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
962 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
964 /**************************
965 * CALCULATE INTERACTIONS *
966 **************************/
968 r21 = _mm_mul_ps(rsq21,rinv21);
969 r21 = _mm_andnot_ps(dummy_mask,r21);
971 /* EWALD ELECTROSTATICS */
973 /* Analytical PME correction */
974 zeta2 = _mm_mul_ps(beta2,rsq21);
975 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
976 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
977 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
978 felec = _mm_mul_ps(qq21,felec);
979 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
980 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
981 velec = _mm_mul_ps(qq21,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(dx21,fscal,fix2);
993 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
994 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
996 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
997 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
998 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1000 /**************************
1001 * CALCULATE INTERACTIONS *
1002 **************************/
1004 r22 = _mm_mul_ps(rsq22,rinv22);
1005 r22 = _mm_andnot_ps(dummy_mask,r22);
1007 /* EWALD ELECTROSTATICS */
1009 /* Analytical PME correction */
1010 zeta2 = _mm_mul_ps(beta2,rsq22);
1011 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1012 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1013 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1014 felec = _mm_mul_ps(qq22,felec);
1015 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1016 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
1017 velec = _mm_mul_ps(qq22,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 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1029 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1030 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1032 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1033 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1034 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1036 /**************************
1037 * CALCULATE INTERACTIONS *
1038 **************************/
1040 r23 = _mm_mul_ps(rsq23,rinv23);
1041 r23 = _mm_andnot_ps(dummy_mask,r23);
1043 /* EWALD ELECTROSTATICS */
1045 /* Analytical PME correction */
1046 zeta2 = _mm_mul_ps(beta2,rsq23);
1047 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1048 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1049 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1050 felec = _mm_mul_ps(qq23,felec);
1051 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1052 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
1053 velec = _mm_mul_ps(qq23,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 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1065 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1066 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1068 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1069 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1070 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1072 /**************************
1073 * CALCULATE INTERACTIONS *
1074 **************************/
1076 r31 = _mm_mul_ps(rsq31,rinv31);
1077 r31 = _mm_andnot_ps(dummy_mask,r31);
1079 /* EWALD ELECTROSTATICS */
1081 /* Analytical PME correction */
1082 zeta2 = _mm_mul_ps(beta2,rsq31);
1083 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1084 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1085 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1086 felec = _mm_mul_ps(qq31,felec);
1087 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1088 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
1089 velec = _mm_mul_ps(qq31,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(dx31,fscal,fix3);
1101 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1102 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1104 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1105 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1106 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1108 /**************************
1109 * CALCULATE INTERACTIONS *
1110 **************************/
1112 r32 = _mm_mul_ps(rsq32,rinv32);
1113 r32 = _mm_andnot_ps(dummy_mask,r32);
1115 /* EWALD ELECTROSTATICS */
1117 /* Analytical PME correction */
1118 zeta2 = _mm_mul_ps(beta2,rsq32);
1119 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1120 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1121 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1122 felec = _mm_mul_ps(qq32,felec);
1123 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1124 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
1125 velec = _mm_mul_ps(qq32,velec);
1127 /* Update potential sum for this i atom from the interaction with this j atom. */
1128 velec = _mm_andnot_ps(dummy_mask,velec);
1129 velecsum = _mm_add_ps(velecsum,velec);
1133 fscal = _mm_andnot_ps(dummy_mask,fscal);
1135 /* Update vectorial force */
1136 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1137 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1138 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1140 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1141 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1142 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1144 /**************************
1145 * CALCULATE INTERACTIONS *
1146 **************************/
1148 r33 = _mm_mul_ps(rsq33,rinv33);
1149 r33 = _mm_andnot_ps(dummy_mask,r33);
1151 /* EWALD ELECTROSTATICS */
1153 /* Analytical PME correction */
1154 zeta2 = _mm_mul_ps(beta2,rsq33);
1155 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1156 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1157 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1158 felec = _mm_mul_ps(qq33,felec);
1159 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1160 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
1161 velec = _mm_mul_ps(qq33,velec);
1163 /* Update potential sum for this i atom from the interaction with this j atom. */
1164 velec = _mm_andnot_ps(dummy_mask,velec);
1165 velecsum = _mm_add_ps(velecsum,velec);
1169 fscal = _mm_andnot_ps(dummy_mask,fscal);
1171 /* Update vectorial force */
1172 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1173 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1174 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1176 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1177 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1178 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1180 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1181 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1182 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1183 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1185 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1186 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1187 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1189 /* Inner loop uses 333 flops */
1192 /* End of innermost loop */
1194 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1195 f+i_coord_offset,fshift+i_shift_offset);
1198 /* Update potential energies */
1199 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1200 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1202 /* Increment number of inner iterations */
1203 inneriter += j_index_end - j_index_start;
1205 /* Outer loop uses 26 flops */
1208 /* Increment number of outer iterations */
1211 /* Update outer/inner flops */
1213 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*333);
1216 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1217 * Electrostatics interaction: Ewald
1218 * VdW interaction: CubicSplineTable
1219 * Geometry: Water4-Water4
1220 * Calculate force/pot: Force
1223 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1224 (t_nblist * gmx_restrict nlist,
1225 rvec * gmx_restrict xx,
1226 rvec * gmx_restrict ff,
1227 t_forcerec * gmx_restrict fr,
1228 t_mdatoms * gmx_restrict mdatoms,
1229 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1230 t_nrnb * gmx_restrict nrnb)
1232 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1233 * just 0 for non-waters.
1234 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1235 * jnr indices corresponding to data put in the four positions in the SIMD register.
1237 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1238 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1239 int jnrA,jnrB,jnrC,jnrD;
1240 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1241 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1242 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1243 real rcutoff_scalar;
1244 real *shiftvec,*fshift,*x,*f;
1245 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1246 real scratch[4*DIM];
1247 __m128 fscal,rcutoff,rcutoff2,jidxall;
1249 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1251 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1253 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1255 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1256 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1257 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1258 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1259 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1260 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1261 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1262 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1263 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1264 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1265 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1266 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1267 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1268 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1269 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1270 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1271 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1272 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1273 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1274 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1277 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1280 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1281 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1283 __m128i ifour = _mm_set1_epi32(4);
1284 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1287 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1288 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1290 __m128 dummy_mask,cutoff_mask;
1291 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1292 __m128 one = _mm_set1_ps(1.0);
1293 __m128 two = _mm_set1_ps(2.0);
1299 jindex = nlist->jindex;
1301 shiftidx = nlist->shift;
1303 shiftvec = fr->shift_vec[0];
1304 fshift = fr->fshift[0];
1305 facel = _mm_set1_ps(fr->epsfac);
1306 charge = mdatoms->chargeA;
1307 nvdwtype = fr->ntype;
1308 vdwparam = fr->nbfp;
1309 vdwtype = mdatoms->typeA;
1311 vftab = kernel_data->table_vdw->data;
1312 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1314 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1315 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
1316 beta2 = _mm_mul_ps(beta,beta);
1317 beta3 = _mm_mul_ps(beta,beta2);
1318 ewtab = fr->ic->tabq_coul_F;
1319 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1320 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1322 /* Setup water-specific parameters */
1323 inr = nlist->iinr[0];
1324 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1325 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1326 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1327 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1329 jq1 = _mm_set1_ps(charge[inr+1]);
1330 jq2 = _mm_set1_ps(charge[inr+2]);
1331 jq3 = _mm_set1_ps(charge[inr+3]);
1332 vdwjidx0A = 2*vdwtype[inr+0];
1333 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1334 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1335 qq11 = _mm_mul_ps(iq1,jq1);
1336 qq12 = _mm_mul_ps(iq1,jq2);
1337 qq13 = _mm_mul_ps(iq1,jq3);
1338 qq21 = _mm_mul_ps(iq2,jq1);
1339 qq22 = _mm_mul_ps(iq2,jq2);
1340 qq23 = _mm_mul_ps(iq2,jq3);
1341 qq31 = _mm_mul_ps(iq3,jq1);
1342 qq32 = _mm_mul_ps(iq3,jq2);
1343 qq33 = _mm_mul_ps(iq3,jq3);
1345 /* Avoid stupid compiler warnings */
1346 jnrA = jnrB = jnrC = jnrD = 0;
1347 j_coord_offsetA = 0;
1348 j_coord_offsetB = 0;
1349 j_coord_offsetC = 0;
1350 j_coord_offsetD = 0;
1355 for(iidx=0;iidx<4*DIM;iidx++)
1357 scratch[iidx] = 0.0;
1360 /* Start outer loop over neighborlists */
1361 for(iidx=0; iidx<nri; iidx++)
1363 /* Load shift vector for this list */
1364 i_shift_offset = DIM*shiftidx[iidx];
1366 /* Load limits for loop over neighbors */
1367 j_index_start = jindex[iidx];
1368 j_index_end = jindex[iidx+1];
1370 /* Get outer coordinate index */
1372 i_coord_offset = DIM*inr;
1374 /* Load i particle coords and add shift vector */
1375 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1376 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1378 fix0 = _mm_setzero_ps();
1379 fiy0 = _mm_setzero_ps();
1380 fiz0 = _mm_setzero_ps();
1381 fix1 = _mm_setzero_ps();
1382 fiy1 = _mm_setzero_ps();
1383 fiz1 = _mm_setzero_ps();
1384 fix2 = _mm_setzero_ps();
1385 fiy2 = _mm_setzero_ps();
1386 fiz2 = _mm_setzero_ps();
1387 fix3 = _mm_setzero_ps();
1388 fiy3 = _mm_setzero_ps();
1389 fiz3 = _mm_setzero_ps();
1391 /* Start inner kernel loop */
1392 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1395 /* Get j neighbor index, and coordinate index */
1397 jnrB = jjnr[jidx+1];
1398 jnrC = jjnr[jidx+2];
1399 jnrD = jjnr[jidx+3];
1400 j_coord_offsetA = DIM*jnrA;
1401 j_coord_offsetB = DIM*jnrB;
1402 j_coord_offsetC = DIM*jnrC;
1403 j_coord_offsetD = DIM*jnrD;
1405 /* load j atom coordinates */
1406 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1407 x+j_coord_offsetC,x+j_coord_offsetD,
1408 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1409 &jy2,&jz2,&jx3,&jy3,&jz3);
1411 /* Calculate displacement vector */
1412 dx00 = _mm_sub_ps(ix0,jx0);
1413 dy00 = _mm_sub_ps(iy0,jy0);
1414 dz00 = _mm_sub_ps(iz0,jz0);
1415 dx11 = _mm_sub_ps(ix1,jx1);
1416 dy11 = _mm_sub_ps(iy1,jy1);
1417 dz11 = _mm_sub_ps(iz1,jz1);
1418 dx12 = _mm_sub_ps(ix1,jx2);
1419 dy12 = _mm_sub_ps(iy1,jy2);
1420 dz12 = _mm_sub_ps(iz1,jz2);
1421 dx13 = _mm_sub_ps(ix1,jx3);
1422 dy13 = _mm_sub_ps(iy1,jy3);
1423 dz13 = _mm_sub_ps(iz1,jz3);
1424 dx21 = _mm_sub_ps(ix2,jx1);
1425 dy21 = _mm_sub_ps(iy2,jy1);
1426 dz21 = _mm_sub_ps(iz2,jz1);
1427 dx22 = _mm_sub_ps(ix2,jx2);
1428 dy22 = _mm_sub_ps(iy2,jy2);
1429 dz22 = _mm_sub_ps(iz2,jz2);
1430 dx23 = _mm_sub_ps(ix2,jx3);
1431 dy23 = _mm_sub_ps(iy2,jy3);
1432 dz23 = _mm_sub_ps(iz2,jz3);
1433 dx31 = _mm_sub_ps(ix3,jx1);
1434 dy31 = _mm_sub_ps(iy3,jy1);
1435 dz31 = _mm_sub_ps(iz3,jz1);
1436 dx32 = _mm_sub_ps(ix3,jx2);
1437 dy32 = _mm_sub_ps(iy3,jy2);
1438 dz32 = _mm_sub_ps(iz3,jz2);
1439 dx33 = _mm_sub_ps(ix3,jx3);
1440 dy33 = _mm_sub_ps(iy3,jy3);
1441 dz33 = _mm_sub_ps(iz3,jz3);
1443 /* Calculate squared distance and things based on it */
1444 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1445 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1446 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1447 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1448 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1449 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1450 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1451 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1452 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1453 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1455 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1456 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1457 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1458 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1459 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1460 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1461 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1462 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1463 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1464 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1466 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1467 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1468 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1469 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1470 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1471 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1472 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1473 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1474 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1476 fjx0 = _mm_setzero_ps();
1477 fjy0 = _mm_setzero_ps();
1478 fjz0 = _mm_setzero_ps();
1479 fjx1 = _mm_setzero_ps();
1480 fjy1 = _mm_setzero_ps();
1481 fjz1 = _mm_setzero_ps();
1482 fjx2 = _mm_setzero_ps();
1483 fjy2 = _mm_setzero_ps();
1484 fjz2 = _mm_setzero_ps();
1485 fjx3 = _mm_setzero_ps();
1486 fjy3 = _mm_setzero_ps();
1487 fjz3 = _mm_setzero_ps();
1489 /**************************
1490 * CALCULATE INTERACTIONS *
1491 **************************/
1493 r00 = _mm_mul_ps(rsq00,rinv00);
1495 /* Calculate table index by multiplying r with table scale and truncate to integer */
1496 rt = _mm_mul_ps(r00,vftabscale);
1497 vfitab = _mm_cvttps_epi32(rt);
1499 vfeps = _mm_frcz_ps(rt);
1501 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1503 twovfeps = _mm_add_ps(vfeps,vfeps);
1504 vfitab = _mm_slli_epi32(vfitab,3);
1506 /* CUBIC SPLINE TABLE DISPERSION */
1507 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1508 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1509 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1510 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1511 _MM_TRANSPOSE4_PS(Y,F,G,H);
1512 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1513 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1514 fvdw6 = _mm_mul_ps(c6_00,FF);
1516 /* CUBIC SPLINE TABLE REPULSION */
1517 vfitab = _mm_add_epi32(vfitab,ifour);
1518 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1519 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1520 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1521 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1522 _MM_TRANSPOSE4_PS(Y,F,G,H);
1523 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1524 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1525 fvdw12 = _mm_mul_ps(c12_00,FF);
1526 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1530 /* Update vectorial force */
1531 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1532 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1533 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1535 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1536 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1537 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1539 /**************************
1540 * CALCULATE INTERACTIONS *
1541 **************************/
1543 r11 = _mm_mul_ps(rsq11,rinv11);
1545 /* EWALD ELECTROSTATICS */
1547 /* Analytical PME correction */
1548 zeta2 = _mm_mul_ps(beta2,rsq11);
1549 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1550 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1551 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1552 felec = _mm_mul_ps(qq11,felec);
1556 /* Update vectorial force */
1557 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1558 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1559 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1561 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1562 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1563 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1565 /**************************
1566 * CALCULATE INTERACTIONS *
1567 **************************/
1569 r12 = _mm_mul_ps(rsq12,rinv12);
1571 /* EWALD ELECTROSTATICS */
1573 /* Analytical PME correction */
1574 zeta2 = _mm_mul_ps(beta2,rsq12);
1575 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1576 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1577 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1578 felec = _mm_mul_ps(qq12,felec);
1582 /* Update vectorial force */
1583 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1584 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1585 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1587 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1588 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1589 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1591 /**************************
1592 * CALCULATE INTERACTIONS *
1593 **************************/
1595 r13 = _mm_mul_ps(rsq13,rinv13);
1597 /* EWALD ELECTROSTATICS */
1599 /* Analytical PME correction */
1600 zeta2 = _mm_mul_ps(beta2,rsq13);
1601 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1602 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1603 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1604 felec = _mm_mul_ps(qq13,felec);
1608 /* Update vectorial force */
1609 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1610 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1611 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1613 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1614 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1615 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1617 /**************************
1618 * CALCULATE INTERACTIONS *
1619 **************************/
1621 r21 = _mm_mul_ps(rsq21,rinv21);
1623 /* EWALD ELECTROSTATICS */
1625 /* Analytical PME correction */
1626 zeta2 = _mm_mul_ps(beta2,rsq21);
1627 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1628 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1629 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1630 felec = _mm_mul_ps(qq21,felec);
1634 /* Update vectorial force */
1635 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1636 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1637 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1639 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1640 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1641 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1643 /**************************
1644 * CALCULATE INTERACTIONS *
1645 **************************/
1647 r22 = _mm_mul_ps(rsq22,rinv22);
1649 /* EWALD ELECTROSTATICS */
1651 /* Analytical PME correction */
1652 zeta2 = _mm_mul_ps(beta2,rsq22);
1653 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1654 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1655 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1656 felec = _mm_mul_ps(qq22,felec);
1660 /* Update vectorial force */
1661 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1662 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1663 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1665 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1666 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1667 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1669 /**************************
1670 * CALCULATE INTERACTIONS *
1671 **************************/
1673 r23 = _mm_mul_ps(rsq23,rinv23);
1675 /* EWALD ELECTROSTATICS */
1677 /* Analytical PME correction */
1678 zeta2 = _mm_mul_ps(beta2,rsq23);
1679 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1680 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1681 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1682 felec = _mm_mul_ps(qq23,felec);
1686 /* Update vectorial force */
1687 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1688 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1689 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1691 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1692 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1693 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1695 /**************************
1696 * CALCULATE INTERACTIONS *
1697 **************************/
1699 r31 = _mm_mul_ps(rsq31,rinv31);
1701 /* EWALD ELECTROSTATICS */
1703 /* Analytical PME correction */
1704 zeta2 = _mm_mul_ps(beta2,rsq31);
1705 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1706 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1707 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1708 felec = _mm_mul_ps(qq31,felec);
1712 /* Update vectorial force */
1713 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1714 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1715 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1717 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1718 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1719 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1721 /**************************
1722 * CALCULATE INTERACTIONS *
1723 **************************/
1725 r32 = _mm_mul_ps(rsq32,rinv32);
1727 /* EWALD ELECTROSTATICS */
1729 /* Analytical PME correction */
1730 zeta2 = _mm_mul_ps(beta2,rsq32);
1731 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1732 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1733 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1734 felec = _mm_mul_ps(qq32,felec);
1738 /* Update vectorial force */
1739 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1740 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1741 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1743 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1744 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1745 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1747 /**************************
1748 * CALCULATE INTERACTIONS *
1749 **************************/
1751 r33 = _mm_mul_ps(rsq33,rinv33);
1753 /* EWALD ELECTROSTATICS */
1755 /* Analytical PME correction */
1756 zeta2 = _mm_mul_ps(beta2,rsq33);
1757 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1758 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1759 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1760 felec = _mm_mul_ps(qq33,felec);
1764 /* Update vectorial force */
1765 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1766 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1767 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1769 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1770 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1771 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1773 fjptrA = f+j_coord_offsetA;
1774 fjptrB = f+j_coord_offsetB;
1775 fjptrC = f+j_coord_offsetC;
1776 fjptrD = f+j_coord_offsetD;
1778 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1779 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1780 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1782 /* Inner loop uses 306 flops */
1785 if(jidx<j_index_end)
1788 /* Get j neighbor index, and coordinate index */
1789 jnrlistA = jjnr[jidx];
1790 jnrlistB = jjnr[jidx+1];
1791 jnrlistC = jjnr[jidx+2];
1792 jnrlistD = jjnr[jidx+3];
1793 /* Sign of each element will be negative for non-real atoms.
1794 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1795 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1797 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1798 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1799 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1800 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1801 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1802 j_coord_offsetA = DIM*jnrA;
1803 j_coord_offsetB = DIM*jnrB;
1804 j_coord_offsetC = DIM*jnrC;
1805 j_coord_offsetD = DIM*jnrD;
1807 /* load j atom coordinates */
1808 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1809 x+j_coord_offsetC,x+j_coord_offsetD,
1810 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1811 &jy2,&jz2,&jx3,&jy3,&jz3);
1813 /* Calculate displacement vector */
1814 dx00 = _mm_sub_ps(ix0,jx0);
1815 dy00 = _mm_sub_ps(iy0,jy0);
1816 dz00 = _mm_sub_ps(iz0,jz0);
1817 dx11 = _mm_sub_ps(ix1,jx1);
1818 dy11 = _mm_sub_ps(iy1,jy1);
1819 dz11 = _mm_sub_ps(iz1,jz1);
1820 dx12 = _mm_sub_ps(ix1,jx2);
1821 dy12 = _mm_sub_ps(iy1,jy2);
1822 dz12 = _mm_sub_ps(iz1,jz2);
1823 dx13 = _mm_sub_ps(ix1,jx3);
1824 dy13 = _mm_sub_ps(iy1,jy3);
1825 dz13 = _mm_sub_ps(iz1,jz3);
1826 dx21 = _mm_sub_ps(ix2,jx1);
1827 dy21 = _mm_sub_ps(iy2,jy1);
1828 dz21 = _mm_sub_ps(iz2,jz1);
1829 dx22 = _mm_sub_ps(ix2,jx2);
1830 dy22 = _mm_sub_ps(iy2,jy2);
1831 dz22 = _mm_sub_ps(iz2,jz2);
1832 dx23 = _mm_sub_ps(ix2,jx3);
1833 dy23 = _mm_sub_ps(iy2,jy3);
1834 dz23 = _mm_sub_ps(iz2,jz3);
1835 dx31 = _mm_sub_ps(ix3,jx1);
1836 dy31 = _mm_sub_ps(iy3,jy1);
1837 dz31 = _mm_sub_ps(iz3,jz1);
1838 dx32 = _mm_sub_ps(ix3,jx2);
1839 dy32 = _mm_sub_ps(iy3,jy2);
1840 dz32 = _mm_sub_ps(iz3,jz2);
1841 dx33 = _mm_sub_ps(ix3,jx3);
1842 dy33 = _mm_sub_ps(iy3,jy3);
1843 dz33 = _mm_sub_ps(iz3,jz3);
1845 /* Calculate squared distance and things based on it */
1846 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1847 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1848 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1849 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1850 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1851 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1852 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1853 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1854 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1855 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1857 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1858 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1859 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1860 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1861 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1862 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1863 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1864 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1865 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1866 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1868 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1869 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1870 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1871 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1872 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1873 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1874 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1875 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1876 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1878 fjx0 = _mm_setzero_ps();
1879 fjy0 = _mm_setzero_ps();
1880 fjz0 = _mm_setzero_ps();
1881 fjx1 = _mm_setzero_ps();
1882 fjy1 = _mm_setzero_ps();
1883 fjz1 = _mm_setzero_ps();
1884 fjx2 = _mm_setzero_ps();
1885 fjy2 = _mm_setzero_ps();
1886 fjz2 = _mm_setzero_ps();
1887 fjx3 = _mm_setzero_ps();
1888 fjy3 = _mm_setzero_ps();
1889 fjz3 = _mm_setzero_ps();
1891 /**************************
1892 * CALCULATE INTERACTIONS *
1893 **************************/
1895 r00 = _mm_mul_ps(rsq00,rinv00);
1896 r00 = _mm_andnot_ps(dummy_mask,r00);
1898 /* Calculate table index by multiplying r with table scale and truncate to integer */
1899 rt = _mm_mul_ps(r00,vftabscale);
1900 vfitab = _mm_cvttps_epi32(rt);
1902 vfeps = _mm_frcz_ps(rt);
1904 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1906 twovfeps = _mm_add_ps(vfeps,vfeps);
1907 vfitab = _mm_slli_epi32(vfitab,3);
1909 /* CUBIC SPLINE TABLE DISPERSION */
1910 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1911 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1912 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1913 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1914 _MM_TRANSPOSE4_PS(Y,F,G,H);
1915 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1916 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1917 fvdw6 = _mm_mul_ps(c6_00,FF);
1919 /* CUBIC SPLINE TABLE REPULSION */
1920 vfitab = _mm_add_epi32(vfitab,ifour);
1921 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1922 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1923 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1924 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1925 _MM_TRANSPOSE4_PS(Y,F,G,H);
1926 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1927 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1928 fvdw12 = _mm_mul_ps(c12_00,FF);
1929 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1933 fscal = _mm_andnot_ps(dummy_mask,fscal);
1935 /* Update vectorial force */
1936 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1937 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1938 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1940 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1941 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1942 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1944 /**************************
1945 * CALCULATE INTERACTIONS *
1946 **************************/
1948 r11 = _mm_mul_ps(rsq11,rinv11);
1949 r11 = _mm_andnot_ps(dummy_mask,r11);
1951 /* EWALD ELECTROSTATICS */
1953 /* Analytical PME correction */
1954 zeta2 = _mm_mul_ps(beta2,rsq11);
1955 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1956 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1957 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1958 felec = _mm_mul_ps(qq11,felec);
1962 fscal = _mm_andnot_ps(dummy_mask,fscal);
1964 /* Update vectorial force */
1965 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1966 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1967 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1969 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1970 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1971 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1973 /**************************
1974 * CALCULATE INTERACTIONS *
1975 **************************/
1977 r12 = _mm_mul_ps(rsq12,rinv12);
1978 r12 = _mm_andnot_ps(dummy_mask,r12);
1980 /* EWALD ELECTROSTATICS */
1982 /* Analytical PME correction */
1983 zeta2 = _mm_mul_ps(beta2,rsq12);
1984 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1985 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1986 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1987 felec = _mm_mul_ps(qq12,felec);
1991 fscal = _mm_andnot_ps(dummy_mask,fscal);
1993 /* Update vectorial force */
1994 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1995 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1996 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1998 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1999 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
2000 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
2002 /**************************
2003 * CALCULATE INTERACTIONS *
2004 **************************/
2006 r13 = _mm_mul_ps(rsq13,rinv13);
2007 r13 = _mm_andnot_ps(dummy_mask,r13);
2009 /* EWALD ELECTROSTATICS */
2011 /* Analytical PME correction */
2012 zeta2 = _mm_mul_ps(beta2,rsq13);
2013 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
2014 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2015 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2016 felec = _mm_mul_ps(qq13,felec);
2020 fscal = _mm_andnot_ps(dummy_mask,fscal);
2022 /* Update vectorial force */
2023 fix1 = _mm_macc_ps(dx13,fscal,fix1);
2024 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
2025 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
2027 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
2028 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
2029 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
2031 /**************************
2032 * CALCULATE INTERACTIONS *
2033 **************************/
2035 r21 = _mm_mul_ps(rsq21,rinv21);
2036 r21 = _mm_andnot_ps(dummy_mask,r21);
2038 /* EWALD ELECTROSTATICS */
2040 /* Analytical PME correction */
2041 zeta2 = _mm_mul_ps(beta2,rsq21);
2042 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
2043 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2044 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2045 felec = _mm_mul_ps(qq21,felec);
2049 fscal = _mm_andnot_ps(dummy_mask,fscal);
2051 /* Update vectorial force */
2052 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2053 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2054 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2056 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2057 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2058 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2060 /**************************
2061 * CALCULATE INTERACTIONS *
2062 **************************/
2064 r22 = _mm_mul_ps(rsq22,rinv22);
2065 r22 = _mm_andnot_ps(dummy_mask,r22);
2067 /* EWALD ELECTROSTATICS */
2069 /* Analytical PME correction */
2070 zeta2 = _mm_mul_ps(beta2,rsq22);
2071 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
2072 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2073 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2074 felec = _mm_mul_ps(qq22,felec);
2078 fscal = _mm_andnot_ps(dummy_mask,fscal);
2080 /* Update vectorial force */
2081 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2082 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2083 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2085 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2086 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2087 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2089 /**************************
2090 * CALCULATE INTERACTIONS *
2091 **************************/
2093 r23 = _mm_mul_ps(rsq23,rinv23);
2094 r23 = _mm_andnot_ps(dummy_mask,r23);
2096 /* EWALD ELECTROSTATICS */
2098 /* Analytical PME correction */
2099 zeta2 = _mm_mul_ps(beta2,rsq23);
2100 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
2101 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2102 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2103 felec = _mm_mul_ps(qq23,felec);
2107 fscal = _mm_andnot_ps(dummy_mask,fscal);
2109 /* Update vectorial force */
2110 fix2 = _mm_macc_ps(dx23,fscal,fix2);
2111 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
2112 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
2114 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
2115 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
2116 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
2118 /**************************
2119 * CALCULATE INTERACTIONS *
2120 **************************/
2122 r31 = _mm_mul_ps(rsq31,rinv31);
2123 r31 = _mm_andnot_ps(dummy_mask,r31);
2125 /* EWALD ELECTROSTATICS */
2127 /* Analytical PME correction */
2128 zeta2 = _mm_mul_ps(beta2,rsq31);
2129 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
2130 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2131 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2132 felec = _mm_mul_ps(qq31,felec);
2136 fscal = _mm_andnot_ps(dummy_mask,fscal);
2138 /* Update vectorial force */
2139 fix3 = _mm_macc_ps(dx31,fscal,fix3);
2140 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
2141 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
2143 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
2144 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
2145 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
2147 /**************************
2148 * CALCULATE INTERACTIONS *
2149 **************************/
2151 r32 = _mm_mul_ps(rsq32,rinv32);
2152 r32 = _mm_andnot_ps(dummy_mask,r32);
2154 /* EWALD ELECTROSTATICS */
2156 /* Analytical PME correction */
2157 zeta2 = _mm_mul_ps(beta2,rsq32);
2158 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
2159 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2160 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2161 felec = _mm_mul_ps(qq32,felec);
2165 fscal = _mm_andnot_ps(dummy_mask,fscal);
2167 /* Update vectorial force */
2168 fix3 = _mm_macc_ps(dx32,fscal,fix3);
2169 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
2170 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2172 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2173 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2174 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2176 /**************************
2177 * CALCULATE INTERACTIONS *
2178 **************************/
2180 r33 = _mm_mul_ps(rsq33,rinv33);
2181 r33 = _mm_andnot_ps(dummy_mask,r33);
2183 /* EWALD ELECTROSTATICS */
2185 /* Analytical PME correction */
2186 zeta2 = _mm_mul_ps(beta2,rsq33);
2187 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
2188 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2189 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2190 felec = _mm_mul_ps(qq33,felec);
2194 fscal = _mm_andnot_ps(dummy_mask,fscal);
2196 /* Update vectorial force */
2197 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2198 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2199 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2201 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2202 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2203 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2205 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2206 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2207 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2208 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2210 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2211 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2212 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2214 /* Inner loop uses 316 flops */
2217 /* End of innermost loop */
2219 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2220 f+i_coord_offset,fshift+i_shift_offset);
2222 /* Increment number of inner iterations */
2223 inneriter += j_index_end - j_index_start;
2225 /* Outer loop uses 24 flops */
2228 /* Increment number of outer iterations */
2231 /* Update outer/inner flops */
2233 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*316);