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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
46 #include "gromacs/math/vec.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_VF_avx_128_fma_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LJEwald
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwLJEwSh_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);
130 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
131 __m128 one_half = _mm_set1_ps(0.5);
132 __m128 minus_one = _mm_set1_ps(-1.0);
134 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
135 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
137 __m128 dummy_mask,cutoff_mask;
138 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
139 __m128 one = _mm_set1_ps(1.0);
140 __m128 two = _mm_set1_ps(2.0);
146 jindex = nlist->jindex;
148 shiftidx = nlist->shift;
150 shiftvec = fr->shift_vec[0];
151 fshift = fr->fshift[0];
152 facel = _mm_set1_ps(fr->epsfac);
153 charge = mdatoms->chargeA;
154 nvdwtype = fr->ntype;
156 vdwtype = mdatoms->typeA;
157 vdwgridparam = fr->ljpme_c6grid;
158 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
159 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
160 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
162 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
163 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
164 beta2 = _mm_mul_ps(beta,beta);
165 beta3 = _mm_mul_ps(beta,beta2);
166 ewtab = fr->ic->tabq_coul_FDV0;
167 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
168 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
170 /* Setup water-specific parameters */
171 inr = nlist->iinr[0];
172 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
173 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
174 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
175 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
177 jq1 = _mm_set1_ps(charge[inr+1]);
178 jq2 = _mm_set1_ps(charge[inr+2]);
179 jq3 = _mm_set1_ps(charge[inr+3]);
180 vdwjidx0A = 2*vdwtype[inr+0];
181 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
182 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
183 c6grid_00 = _mm_set1_ps(vdwgridparam[vdwioffset0+vdwjidx0A]);
184 qq11 = _mm_mul_ps(iq1,jq1);
185 qq12 = _mm_mul_ps(iq1,jq2);
186 qq13 = _mm_mul_ps(iq1,jq3);
187 qq21 = _mm_mul_ps(iq2,jq1);
188 qq22 = _mm_mul_ps(iq2,jq2);
189 qq23 = _mm_mul_ps(iq2,jq3);
190 qq31 = _mm_mul_ps(iq3,jq1);
191 qq32 = _mm_mul_ps(iq3,jq2);
192 qq33 = _mm_mul_ps(iq3,jq3);
194 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
195 rcutoff_scalar = fr->rcoulomb;
196 rcutoff = _mm_set1_ps(rcutoff_scalar);
197 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
199 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
200 rvdw = _mm_set1_ps(fr->rvdw);
202 /* Avoid stupid compiler warnings */
203 jnrA = jnrB = jnrC = jnrD = 0;
212 for(iidx=0;iidx<4*DIM;iidx++)
217 /* Start outer loop over neighborlists */
218 for(iidx=0; iidx<nri; iidx++)
220 /* Load shift vector for this list */
221 i_shift_offset = DIM*shiftidx[iidx];
223 /* Load limits for loop over neighbors */
224 j_index_start = jindex[iidx];
225 j_index_end = jindex[iidx+1];
227 /* Get outer coordinate index */
229 i_coord_offset = DIM*inr;
231 /* Load i particle coords and add shift vector */
232 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
233 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
235 fix0 = _mm_setzero_ps();
236 fiy0 = _mm_setzero_ps();
237 fiz0 = _mm_setzero_ps();
238 fix1 = _mm_setzero_ps();
239 fiy1 = _mm_setzero_ps();
240 fiz1 = _mm_setzero_ps();
241 fix2 = _mm_setzero_ps();
242 fiy2 = _mm_setzero_ps();
243 fiz2 = _mm_setzero_ps();
244 fix3 = _mm_setzero_ps();
245 fiy3 = _mm_setzero_ps();
246 fiz3 = _mm_setzero_ps();
248 /* Reset potential sums */
249 velecsum = _mm_setzero_ps();
250 vvdwsum = _mm_setzero_ps();
252 /* Start inner kernel loop */
253 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
256 /* Get j neighbor index, and coordinate index */
261 j_coord_offsetA = DIM*jnrA;
262 j_coord_offsetB = DIM*jnrB;
263 j_coord_offsetC = DIM*jnrC;
264 j_coord_offsetD = DIM*jnrD;
266 /* load j atom coordinates */
267 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
268 x+j_coord_offsetC,x+j_coord_offsetD,
269 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
270 &jy2,&jz2,&jx3,&jy3,&jz3);
272 /* Calculate displacement vector */
273 dx00 = _mm_sub_ps(ix0,jx0);
274 dy00 = _mm_sub_ps(iy0,jy0);
275 dz00 = _mm_sub_ps(iz0,jz0);
276 dx11 = _mm_sub_ps(ix1,jx1);
277 dy11 = _mm_sub_ps(iy1,jy1);
278 dz11 = _mm_sub_ps(iz1,jz1);
279 dx12 = _mm_sub_ps(ix1,jx2);
280 dy12 = _mm_sub_ps(iy1,jy2);
281 dz12 = _mm_sub_ps(iz1,jz2);
282 dx13 = _mm_sub_ps(ix1,jx3);
283 dy13 = _mm_sub_ps(iy1,jy3);
284 dz13 = _mm_sub_ps(iz1,jz3);
285 dx21 = _mm_sub_ps(ix2,jx1);
286 dy21 = _mm_sub_ps(iy2,jy1);
287 dz21 = _mm_sub_ps(iz2,jz1);
288 dx22 = _mm_sub_ps(ix2,jx2);
289 dy22 = _mm_sub_ps(iy2,jy2);
290 dz22 = _mm_sub_ps(iz2,jz2);
291 dx23 = _mm_sub_ps(ix2,jx3);
292 dy23 = _mm_sub_ps(iy2,jy3);
293 dz23 = _mm_sub_ps(iz2,jz3);
294 dx31 = _mm_sub_ps(ix3,jx1);
295 dy31 = _mm_sub_ps(iy3,jy1);
296 dz31 = _mm_sub_ps(iz3,jz1);
297 dx32 = _mm_sub_ps(ix3,jx2);
298 dy32 = _mm_sub_ps(iy3,jy2);
299 dz32 = _mm_sub_ps(iz3,jz2);
300 dx33 = _mm_sub_ps(ix3,jx3);
301 dy33 = _mm_sub_ps(iy3,jy3);
302 dz33 = _mm_sub_ps(iz3,jz3);
304 /* Calculate squared distance and things based on it */
305 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
306 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
307 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
308 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
309 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
310 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
311 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
312 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
313 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
314 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
316 rinv00 = gmx_mm_invsqrt_ps(rsq00);
317 rinv11 = gmx_mm_invsqrt_ps(rsq11);
318 rinv12 = gmx_mm_invsqrt_ps(rsq12);
319 rinv13 = gmx_mm_invsqrt_ps(rsq13);
320 rinv21 = gmx_mm_invsqrt_ps(rsq21);
321 rinv22 = gmx_mm_invsqrt_ps(rsq22);
322 rinv23 = gmx_mm_invsqrt_ps(rsq23);
323 rinv31 = gmx_mm_invsqrt_ps(rsq31);
324 rinv32 = gmx_mm_invsqrt_ps(rsq32);
325 rinv33 = gmx_mm_invsqrt_ps(rsq33);
327 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
328 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
329 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
330 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
331 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
332 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
333 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
334 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
335 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
336 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
338 fjx0 = _mm_setzero_ps();
339 fjy0 = _mm_setzero_ps();
340 fjz0 = _mm_setzero_ps();
341 fjx1 = _mm_setzero_ps();
342 fjy1 = _mm_setzero_ps();
343 fjz1 = _mm_setzero_ps();
344 fjx2 = _mm_setzero_ps();
345 fjy2 = _mm_setzero_ps();
346 fjz2 = _mm_setzero_ps();
347 fjx3 = _mm_setzero_ps();
348 fjy3 = _mm_setzero_ps();
349 fjz3 = _mm_setzero_ps();
351 /**************************
352 * CALCULATE INTERACTIONS *
353 **************************/
355 if (gmx_mm_any_lt(rsq00,rcutoff2))
358 r00 = _mm_mul_ps(rsq00,rinv00);
360 /* Analytical LJ-PME */
361 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
362 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
363 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
364 exponent = gmx_simd_exp_r(ewcljrsq);
365 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
366 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
367 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
368 vvdw6 = _mm_mul_ps(_mm_macc_ps(-c6grid_00,_mm_sub_ps(one,poly),c6_00),rinvsix);
369 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
370 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
371 _mm_mul_ps(_mm_sub_ps(vvdw6,_mm_macc_ps(c6grid_00,sh_lj_ewald,_mm_mul_ps(c6_00,sh_vdw_invrcut6))),one_sixth));
372 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
373 fvdw = _mm_mul_ps(_mm_add_ps(vvdw12,_mm_msub_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6),vvdw6)),rinvsq00);
375 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
377 /* Update potential sum for this i atom from the interaction with this j atom. */
378 vvdw = _mm_and_ps(vvdw,cutoff_mask);
379 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
383 fscal = _mm_and_ps(fscal,cutoff_mask);
385 /* Update vectorial force */
386 fix0 = _mm_macc_ps(dx00,fscal,fix0);
387 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
388 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
390 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
391 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
392 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
396 /**************************
397 * CALCULATE INTERACTIONS *
398 **************************/
400 if (gmx_mm_any_lt(rsq11,rcutoff2))
403 r11 = _mm_mul_ps(rsq11,rinv11);
405 /* EWALD ELECTROSTATICS */
407 /* Analytical PME correction */
408 zeta2 = _mm_mul_ps(beta2,rsq11);
409 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
410 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
411 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
412 felec = _mm_mul_ps(qq11,felec);
413 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
414 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv11,sh_ewald));
415 velec = _mm_mul_ps(qq11,velec);
417 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
419 /* Update potential sum for this i atom from the interaction with this j atom. */
420 velec = _mm_and_ps(velec,cutoff_mask);
421 velecsum = _mm_add_ps(velecsum,velec);
425 fscal = _mm_and_ps(fscal,cutoff_mask);
427 /* Update vectorial force */
428 fix1 = _mm_macc_ps(dx11,fscal,fix1);
429 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
430 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
432 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
433 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
434 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
438 /**************************
439 * CALCULATE INTERACTIONS *
440 **************************/
442 if (gmx_mm_any_lt(rsq12,rcutoff2))
445 r12 = _mm_mul_ps(rsq12,rinv12);
447 /* EWALD ELECTROSTATICS */
449 /* Analytical PME correction */
450 zeta2 = _mm_mul_ps(beta2,rsq12);
451 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
452 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
453 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
454 felec = _mm_mul_ps(qq12,felec);
455 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
456 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv12,sh_ewald));
457 velec = _mm_mul_ps(qq12,velec);
459 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
461 /* Update potential sum for this i atom from the interaction with this j atom. */
462 velec = _mm_and_ps(velec,cutoff_mask);
463 velecsum = _mm_add_ps(velecsum,velec);
467 fscal = _mm_and_ps(fscal,cutoff_mask);
469 /* Update vectorial force */
470 fix1 = _mm_macc_ps(dx12,fscal,fix1);
471 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
472 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
474 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
475 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
476 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
480 /**************************
481 * CALCULATE INTERACTIONS *
482 **************************/
484 if (gmx_mm_any_lt(rsq13,rcutoff2))
487 r13 = _mm_mul_ps(rsq13,rinv13);
489 /* EWALD ELECTROSTATICS */
491 /* Analytical PME correction */
492 zeta2 = _mm_mul_ps(beta2,rsq13);
493 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
494 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
495 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
496 felec = _mm_mul_ps(qq13,felec);
497 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
498 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv13,sh_ewald));
499 velec = _mm_mul_ps(qq13,velec);
501 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
503 /* Update potential sum for this i atom from the interaction with this j atom. */
504 velec = _mm_and_ps(velec,cutoff_mask);
505 velecsum = _mm_add_ps(velecsum,velec);
509 fscal = _mm_and_ps(fscal,cutoff_mask);
511 /* Update vectorial force */
512 fix1 = _mm_macc_ps(dx13,fscal,fix1);
513 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
514 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
516 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
517 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
518 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
522 /**************************
523 * CALCULATE INTERACTIONS *
524 **************************/
526 if (gmx_mm_any_lt(rsq21,rcutoff2))
529 r21 = _mm_mul_ps(rsq21,rinv21);
531 /* EWALD ELECTROSTATICS */
533 /* Analytical PME correction */
534 zeta2 = _mm_mul_ps(beta2,rsq21);
535 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
536 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
537 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
538 felec = _mm_mul_ps(qq21,felec);
539 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
540 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv21,sh_ewald));
541 velec = _mm_mul_ps(qq21,velec);
543 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
545 /* Update potential sum for this i atom from the interaction with this j atom. */
546 velec = _mm_and_ps(velec,cutoff_mask);
547 velecsum = _mm_add_ps(velecsum,velec);
551 fscal = _mm_and_ps(fscal,cutoff_mask);
553 /* Update vectorial force */
554 fix2 = _mm_macc_ps(dx21,fscal,fix2);
555 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
556 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
558 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
559 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
560 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
564 /**************************
565 * CALCULATE INTERACTIONS *
566 **************************/
568 if (gmx_mm_any_lt(rsq22,rcutoff2))
571 r22 = _mm_mul_ps(rsq22,rinv22);
573 /* EWALD ELECTROSTATICS */
575 /* Analytical PME correction */
576 zeta2 = _mm_mul_ps(beta2,rsq22);
577 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
578 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
579 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
580 felec = _mm_mul_ps(qq22,felec);
581 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
582 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv22,sh_ewald));
583 velec = _mm_mul_ps(qq22,velec);
585 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
587 /* Update potential sum for this i atom from the interaction with this j atom. */
588 velec = _mm_and_ps(velec,cutoff_mask);
589 velecsum = _mm_add_ps(velecsum,velec);
593 fscal = _mm_and_ps(fscal,cutoff_mask);
595 /* Update vectorial force */
596 fix2 = _mm_macc_ps(dx22,fscal,fix2);
597 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
598 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
600 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
601 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
602 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
606 /**************************
607 * CALCULATE INTERACTIONS *
608 **************************/
610 if (gmx_mm_any_lt(rsq23,rcutoff2))
613 r23 = _mm_mul_ps(rsq23,rinv23);
615 /* EWALD ELECTROSTATICS */
617 /* Analytical PME correction */
618 zeta2 = _mm_mul_ps(beta2,rsq23);
619 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
620 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
621 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
622 felec = _mm_mul_ps(qq23,felec);
623 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
624 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv23,sh_ewald));
625 velec = _mm_mul_ps(qq23,velec);
627 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
629 /* Update potential sum for this i atom from the interaction with this j atom. */
630 velec = _mm_and_ps(velec,cutoff_mask);
631 velecsum = _mm_add_ps(velecsum,velec);
635 fscal = _mm_and_ps(fscal,cutoff_mask);
637 /* Update vectorial force */
638 fix2 = _mm_macc_ps(dx23,fscal,fix2);
639 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
640 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
642 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
643 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
644 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
648 /**************************
649 * CALCULATE INTERACTIONS *
650 **************************/
652 if (gmx_mm_any_lt(rsq31,rcutoff2))
655 r31 = _mm_mul_ps(rsq31,rinv31);
657 /* EWALD ELECTROSTATICS */
659 /* Analytical PME correction */
660 zeta2 = _mm_mul_ps(beta2,rsq31);
661 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
662 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
663 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
664 felec = _mm_mul_ps(qq31,felec);
665 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
666 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv31,sh_ewald));
667 velec = _mm_mul_ps(qq31,velec);
669 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
671 /* Update potential sum for this i atom from the interaction with this j atom. */
672 velec = _mm_and_ps(velec,cutoff_mask);
673 velecsum = _mm_add_ps(velecsum,velec);
677 fscal = _mm_and_ps(fscal,cutoff_mask);
679 /* Update vectorial force */
680 fix3 = _mm_macc_ps(dx31,fscal,fix3);
681 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
682 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
684 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
685 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
686 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
690 /**************************
691 * CALCULATE INTERACTIONS *
692 **************************/
694 if (gmx_mm_any_lt(rsq32,rcutoff2))
697 r32 = _mm_mul_ps(rsq32,rinv32);
699 /* EWALD ELECTROSTATICS */
701 /* Analytical PME correction */
702 zeta2 = _mm_mul_ps(beta2,rsq32);
703 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
704 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
705 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
706 felec = _mm_mul_ps(qq32,felec);
707 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
708 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv32,sh_ewald));
709 velec = _mm_mul_ps(qq32,velec);
711 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
713 /* Update potential sum for this i atom from the interaction with this j atom. */
714 velec = _mm_and_ps(velec,cutoff_mask);
715 velecsum = _mm_add_ps(velecsum,velec);
719 fscal = _mm_and_ps(fscal,cutoff_mask);
721 /* Update vectorial force */
722 fix3 = _mm_macc_ps(dx32,fscal,fix3);
723 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
724 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
726 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
727 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
728 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
732 /**************************
733 * CALCULATE INTERACTIONS *
734 **************************/
736 if (gmx_mm_any_lt(rsq33,rcutoff2))
739 r33 = _mm_mul_ps(rsq33,rinv33);
741 /* EWALD ELECTROSTATICS */
743 /* Analytical PME correction */
744 zeta2 = _mm_mul_ps(beta2,rsq33);
745 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
746 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
747 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
748 felec = _mm_mul_ps(qq33,felec);
749 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
750 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv33,sh_ewald));
751 velec = _mm_mul_ps(qq33,velec);
753 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
755 /* Update potential sum for this i atom from the interaction with this j atom. */
756 velec = _mm_and_ps(velec,cutoff_mask);
757 velecsum = _mm_add_ps(velecsum,velec);
761 fscal = _mm_and_ps(fscal,cutoff_mask);
763 /* Update vectorial force */
764 fix3 = _mm_macc_ps(dx33,fscal,fix3);
765 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
766 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
768 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
769 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
770 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
774 fjptrA = f+j_coord_offsetA;
775 fjptrB = f+j_coord_offsetB;
776 fjptrC = f+j_coord_offsetC;
777 fjptrD = f+j_coord_offsetD;
779 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
780 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
781 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
783 /* Inner loop uses 359 flops */
789 /* Get j neighbor index, and coordinate index */
790 jnrlistA = jjnr[jidx];
791 jnrlistB = jjnr[jidx+1];
792 jnrlistC = jjnr[jidx+2];
793 jnrlistD = jjnr[jidx+3];
794 /* Sign of each element will be negative for non-real atoms.
795 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
796 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
798 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
799 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
800 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
801 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
802 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
803 j_coord_offsetA = DIM*jnrA;
804 j_coord_offsetB = DIM*jnrB;
805 j_coord_offsetC = DIM*jnrC;
806 j_coord_offsetD = DIM*jnrD;
808 /* load j atom coordinates */
809 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
810 x+j_coord_offsetC,x+j_coord_offsetD,
811 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
812 &jy2,&jz2,&jx3,&jy3,&jz3);
814 /* Calculate displacement vector */
815 dx00 = _mm_sub_ps(ix0,jx0);
816 dy00 = _mm_sub_ps(iy0,jy0);
817 dz00 = _mm_sub_ps(iz0,jz0);
818 dx11 = _mm_sub_ps(ix1,jx1);
819 dy11 = _mm_sub_ps(iy1,jy1);
820 dz11 = _mm_sub_ps(iz1,jz1);
821 dx12 = _mm_sub_ps(ix1,jx2);
822 dy12 = _mm_sub_ps(iy1,jy2);
823 dz12 = _mm_sub_ps(iz1,jz2);
824 dx13 = _mm_sub_ps(ix1,jx3);
825 dy13 = _mm_sub_ps(iy1,jy3);
826 dz13 = _mm_sub_ps(iz1,jz3);
827 dx21 = _mm_sub_ps(ix2,jx1);
828 dy21 = _mm_sub_ps(iy2,jy1);
829 dz21 = _mm_sub_ps(iz2,jz1);
830 dx22 = _mm_sub_ps(ix2,jx2);
831 dy22 = _mm_sub_ps(iy2,jy2);
832 dz22 = _mm_sub_ps(iz2,jz2);
833 dx23 = _mm_sub_ps(ix2,jx3);
834 dy23 = _mm_sub_ps(iy2,jy3);
835 dz23 = _mm_sub_ps(iz2,jz3);
836 dx31 = _mm_sub_ps(ix3,jx1);
837 dy31 = _mm_sub_ps(iy3,jy1);
838 dz31 = _mm_sub_ps(iz3,jz1);
839 dx32 = _mm_sub_ps(ix3,jx2);
840 dy32 = _mm_sub_ps(iy3,jy2);
841 dz32 = _mm_sub_ps(iz3,jz2);
842 dx33 = _mm_sub_ps(ix3,jx3);
843 dy33 = _mm_sub_ps(iy3,jy3);
844 dz33 = _mm_sub_ps(iz3,jz3);
846 /* Calculate squared distance and things based on it */
847 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
848 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
849 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
850 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
851 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
852 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
853 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
854 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
855 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
856 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
858 rinv00 = gmx_mm_invsqrt_ps(rsq00);
859 rinv11 = gmx_mm_invsqrt_ps(rsq11);
860 rinv12 = gmx_mm_invsqrt_ps(rsq12);
861 rinv13 = gmx_mm_invsqrt_ps(rsq13);
862 rinv21 = gmx_mm_invsqrt_ps(rsq21);
863 rinv22 = gmx_mm_invsqrt_ps(rsq22);
864 rinv23 = gmx_mm_invsqrt_ps(rsq23);
865 rinv31 = gmx_mm_invsqrt_ps(rsq31);
866 rinv32 = gmx_mm_invsqrt_ps(rsq32);
867 rinv33 = gmx_mm_invsqrt_ps(rsq33);
869 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
870 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
871 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
872 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
873 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
874 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
875 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
876 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
877 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
878 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
880 fjx0 = _mm_setzero_ps();
881 fjy0 = _mm_setzero_ps();
882 fjz0 = _mm_setzero_ps();
883 fjx1 = _mm_setzero_ps();
884 fjy1 = _mm_setzero_ps();
885 fjz1 = _mm_setzero_ps();
886 fjx2 = _mm_setzero_ps();
887 fjy2 = _mm_setzero_ps();
888 fjz2 = _mm_setzero_ps();
889 fjx3 = _mm_setzero_ps();
890 fjy3 = _mm_setzero_ps();
891 fjz3 = _mm_setzero_ps();
893 /**************************
894 * CALCULATE INTERACTIONS *
895 **************************/
897 if (gmx_mm_any_lt(rsq00,rcutoff2))
900 r00 = _mm_mul_ps(rsq00,rinv00);
901 r00 = _mm_andnot_ps(dummy_mask,r00);
903 /* Analytical LJ-PME */
904 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
905 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
906 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
907 exponent = gmx_simd_exp_r(ewcljrsq);
908 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
909 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
910 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
911 vvdw6 = _mm_mul_ps(_mm_macc_ps(-c6grid_00,_mm_sub_ps(one,poly),c6_00),rinvsix);
912 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
913 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
914 _mm_mul_ps(_mm_sub_ps(vvdw6,_mm_macc_ps(c6grid_00,sh_lj_ewald,_mm_mul_ps(c6_00,sh_vdw_invrcut6))),one_sixth));
915 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
916 fvdw = _mm_mul_ps(_mm_add_ps(vvdw12,_mm_msub_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6),vvdw6)),rinvsq00);
918 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
920 /* Update potential sum for this i atom from the interaction with this j atom. */
921 vvdw = _mm_and_ps(vvdw,cutoff_mask);
922 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
923 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
927 fscal = _mm_and_ps(fscal,cutoff_mask);
929 fscal = _mm_andnot_ps(dummy_mask,fscal);
931 /* Update vectorial force */
932 fix0 = _mm_macc_ps(dx00,fscal,fix0);
933 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
934 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
936 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
937 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
938 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
942 /**************************
943 * CALCULATE INTERACTIONS *
944 **************************/
946 if (gmx_mm_any_lt(rsq11,rcutoff2))
949 r11 = _mm_mul_ps(rsq11,rinv11);
950 r11 = _mm_andnot_ps(dummy_mask,r11);
952 /* EWALD ELECTROSTATICS */
954 /* Analytical PME correction */
955 zeta2 = _mm_mul_ps(beta2,rsq11);
956 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
957 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
958 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
959 felec = _mm_mul_ps(qq11,felec);
960 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
961 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv11,sh_ewald));
962 velec = _mm_mul_ps(qq11,velec);
964 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
966 /* Update potential sum for this i atom from the interaction with this j atom. */
967 velec = _mm_and_ps(velec,cutoff_mask);
968 velec = _mm_andnot_ps(dummy_mask,velec);
969 velecsum = _mm_add_ps(velecsum,velec);
973 fscal = _mm_and_ps(fscal,cutoff_mask);
975 fscal = _mm_andnot_ps(dummy_mask,fscal);
977 /* Update vectorial force */
978 fix1 = _mm_macc_ps(dx11,fscal,fix1);
979 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
980 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
982 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
983 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
984 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
988 /**************************
989 * CALCULATE INTERACTIONS *
990 **************************/
992 if (gmx_mm_any_lt(rsq12,rcutoff2))
995 r12 = _mm_mul_ps(rsq12,rinv12);
996 r12 = _mm_andnot_ps(dummy_mask,r12);
998 /* EWALD ELECTROSTATICS */
1000 /* Analytical PME correction */
1001 zeta2 = _mm_mul_ps(beta2,rsq12);
1002 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1003 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1004 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1005 felec = _mm_mul_ps(qq12,felec);
1006 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1007 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv12,sh_ewald));
1008 velec = _mm_mul_ps(qq12,velec);
1010 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1012 /* Update potential sum for this i atom from the interaction with this j atom. */
1013 velec = _mm_and_ps(velec,cutoff_mask);
1014 velec = _mm_andnot_ps(dummy_mask,velec);
1015 velecsum = _mm_add_ps(velecsum,velec);
1019 fscal = _mm_and_ps(fscal,cutoff_mask);
1021 fscal = _mm_andnot_ps(dummy_mask,fscal);
1023 /* Update vectorial force */
1024 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1025 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1026 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1028 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1029 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1030 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1034 /**************************
1035 * CALCULATE INTERACTIONS *
1036 **************************/
1038 if (gmx_mm_any_lt(rsq13,rcutoff2))
1041 r13 = _mm_mul_ps(rsq13,rinv13);
1042 r13 = _mm_andnot_ps(dummy_mask,r13);
1044 /* EWALD ELECTROSTATICS */
1046 /* Analytical PME correction */
1047 zeta2 = _mm_mul_ps(beta2,rsq13);
1048 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1049 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1050 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1051 felec = _mm_mul_ps(qq13,felec);
1052 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1053 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv13,sh_ewald));
1054 velec = _mm_mul_ps(qq13,velec);
1056 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1058 /* Update potential sum for this i atom from the interaction with this j atom. */
1059 velec = _mm_and_ps(velec,cutoff_mask);
1060 velec = _mm_andnot_ps(dummy_mask,velec);
1061 velecsum = _mm_add_ps(velecsum,velec);
1065 fscal = _mm_and_ps(fscal,cutoff_mask);
1067 fscal = _mm_andnot_ps(dummy_mask,fscal);
1069 /* Update vectorial force */
1070 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1071 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1072 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1074 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1075 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1076 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1080 /**************************
1081 * CALCULATE INTERACTIONS *
1082 **************************/
1084 if (gmx_mm_any_lt(rsq21,rcutoff2))
1087 r21 = _mm_mul_ps(rsq21,rinv21);
1088 r21 = _mm_andnot_ps(dummy_mask,r21);
1090 /* EWALD ELECTROSTATICS */
1092 /* Analytical PME correction */
1093 zeta2 = _mm_mul_ps(beta2,rsq21);
1094 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1095 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1096 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1097 felec = _mm_mul_ps(qq21,felec);
1098 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1099 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv21,sh_ewald));
1100 velec = _mm_mul_ps(qq21,velec);
1102 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1104 /* Update potential sum for this i atom from the interaction with this j atom. */
1105 velec = _mm_and_ps(velec,cutoff_mask);
1106 velec = _mm_andnot_ps(dummy_mask,velec);
1107 velecsum = _mm_add_ps(velecsum,velec);
1111 fscal = _mm_and_ps(fscal,cutoff_mask);
1113 fscal = _mm_andnot_ps(dummy_mask,fscal);
1115 /* Update vectorial force */
1116 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1117 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1118 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1120 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1121 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1122 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1126 /**************************
1127 * CALCULATE INTERACTIONS *
1128 **************************/
1130 if (gmx_mm_any_lt(rsq22,rcutoff2))
1133 r22 = _mm_mul_ps(rsq22,rinv22);
1134 r22 = _mm_andnot_ps(dummy_mask,r22);
1136 /* EWALD ELECTROSTATICS */
1138 /* Analytical PME correction */
1139 zeta2 = _mm_mul_ps(beta2,rsq22);
1140 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1141 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1142 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1143 felec = _mm_mul_ps(qq22,felec);
1144 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1145 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv22,sh_ewald));
1146 velec = _mm_mul_ps(qq22,velec);
1148 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1150 /* Update potential sum for this i atom from the interaction with this j atom. */
1151 velec = _mm_and_ps(velec,cutoff_mask);
1152 velec = _mm_andnot_ps(dummy_mask,velec);
1153 velecsum = _mm_add_ps(velecsum,velec);
1157 fscal = _mm_and_ps(fscal,cutoff_mask);
1159 fscal = _mm_andnot_ps(dummy_mask,fscal);
1161 /* Update vectorial force */
1162 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1163 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1164 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1166 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1167 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1168 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1172 /**************************
1173 * CALCULATE INTERACTIONS *
1174 **************************/
1176 if (gmx_mm_any_lt(rsq23,rcutoff2))
1179 r23 = _mm_mul_ps(rsq23,rinv23);
1180 r23 = _mm_andnot_ps(dummy_mask,r23);
1182 /* EWALD ELECTROSTATICS */
1184 /* Analytical PME correction */
1185 zeta2 = _mm_mul_ps(beta2,rsq23);
1186 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1187 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1188 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1189 felec = _mm_mul_ps(qq23,felec);
1190 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1191 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv23,sh_ewald));
1192 velec = _mm_mul_ps(qq23,velec);
1194 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1196 /* Update potential sum for this i atom from the interaction with this j atom. */
1197 velec = _mm_and_ps(velec,cutoff_mask);
1198 velec = _mm_andnot_ps(dummy_mask,velec);
1199 velecsum = _mm_add_ps(velecsum,velec);
1203 fscal = _mm_and_ps(fscal,cutoff_mask);
1205 fscal = _mm_andnot_ps(dummy_mask,fscal);
1207 /* Update vectorial force */
1208 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1209 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1210 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1212 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1213 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1214 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1218 /**************************
1219 * CALCULATE INTERACTIONS *
1220 **************************/
1222 if (gmx_mm_any_lt(rsq31,rcutoff2))
1225 r31 = _mm_mul_ps(rsq31,rinv31);
1226 r31 = _mm_andnot_ps(dummy_mask,r31);
1228 /* EWALD ELECTROSTATICS */
1230 /* Analytical PME correction */
1231 zeta2 = _mm_mul_ps(beta2,rsq31);
1232 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1233 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1234 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1235 felec = _mm_mul_ps(qq31,felec);
1236 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1237 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv31,sh_ewald));
1238 velec = _mm_mul_ps(qq31,velec);
1240 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1242 /* Update potential sum for this i atom from the interaction with this j atom. */
1243 velec = _mm_and_ps(velec,cutoff_mask);
1244 velec = _mm_andnot_ps(dummy_mask,velec);
1245 velecsum = _mm_add_ps(velecsum,velec);
1249 fscal = _mm_and_ps(fscal,cutoff_mask);
1251 fscal = _mm_andnot_ps(dummy_mask,fscal);
1253 /* Update vectorial force */
1254 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1255 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1256 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1258 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1259 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1260 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1264 /**************************
1265 * CALCULATE INTERACTIONS *
1266 **************************/
1268 if (gmx_mm_any_lt(rsq32,rcutoff2))
1271 r32 = _mm_mul_ps(rsq32,rinv32);
1272 r32 = _mm_andnot_ps(dummy_mask,r32);
1274 /* EWALD ELECTROSTATICS */
1276 /* Analytical PME correction */
1277 zeta2 = _mm_mul_ps(beta2,rsq32);
1278 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1279 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1280 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1281 felec = _mm_mul_ps(qq32,felec);
1282 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1283 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv32,sh_ewald));
1284 velec = _mm_mul_ps(qq32,velec);
1286 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1288 /* Update potential sum for this i atom from the interaction with this j atom. */
1289 velec = _mm_and_ps(velec,cutoff_mask);
1290 velec = _mm_andnot_ps(dummy_mask,velec);
1291 velecsum = _mm_add_ps(velecsum,velec);
1295 fscal = _mm_and_ps(fscal,cutoff_mask);
1297 fscal = _mm_andnot_ps(dummy_mask,fscal);
1299 /* Update vectorial force */
1300 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1301 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1302 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1304 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1305 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1306 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1310 /**************************
1311 * CALCULATE INTERACTIONS *
1312 **************************/
1314 if (gmx_mm_any_lt(rsq33,rcutoff2))
1317 r33 = _mm_mul_ps(rsq33,rinv33);
1318 r33 = _mm_andnot_ps(dummy_mask,r33);
1320 /* EWALD ELECTROSTATICS */
1322 /* Analytical PME correction */
1323 zeta2 = _mm_mul_ps(beta2,rsq33);
1324 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1325 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1326 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1327 felec = _mm_mul_ps(qq33,felec);
1328 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1329 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv33,sh_ewald));
1330 velec = _mm_mul_ps(qq33,velec);
1332 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1334 /* Update potential sum for this i atom from the interaction with this j atom. */
1335 velec = _mm_and_ps(velec,cutoff_mask);
1336 velec = _mm_andnot_ps(dummy_mask,velec);
1337 velecsum = _mm_add_ps(velecsum,velec);
1341 fscal = _mm_and_ps(fscal,cutoff_mask);
1343 fscal = _mm_andnot_ps(dummy_mask,fscal);
1345 /* Update vectorial force */
1346 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1347 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1348 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1350 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1351 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1352 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1356 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1357 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1358 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1359 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1361 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1362 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1363 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1365 /* Inner loop uses 369 flops */
1368 /* End of innermost loop */
1370 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1371 f+i_coord_offset,fshift+i_shift_offset);
1374 /* Update potential energies */
1375 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1376 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1378 /* Increment number of inner iterations */
1379 inneriter += j_index_end - j_index_start;
1381 /* Outer loop uses 26 flops */
1384 /* Increment number of outer iterations */
1387 /* Update outer/inner flops */
1389 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*369);
1392 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_F_avx_128_fma_single
1393 * Electrostatics interaction: Ewald
1394 * VdW interaction: LJEwald
1395 * Geometry: Water4-Water4
1396 * Calculate force/pot: Force
1399 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_F_avx_128_fma_single
1400 (t_nblist * gmx_restrict nlist,
1401 rvec * gmx_restrict xx,
1402 rvec * gmx_restrict ff,
1403 t_forcerec * gmx_restrict fr,
1404 t_mdatoms * gmx_restrict mdatoms,
1405 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1406 t_nrnb * gmx_restrict nrnb)
1408 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1409 * just 0 for non-waters.
1410 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1411 * jnr indices corresponding to data put in the four positions in the SIMD register.
1413 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1414 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1415 int jnrA,jnrB,jnrC,jnrD;
1416 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1417 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1418 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1419 real rcutoff_scalar;
1420 real *shiftvec,*fshift,*x,*f;
1421 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1422 real scratch[4*DIM];
1423 __m128 fscal,rcutoff,rcutoff2,jidxall;
1425 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1427 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1429 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1431 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1432 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1433 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1434 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1435 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1436 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1437 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1438 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1439 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1440 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1441 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1442 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1443 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1444 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1445 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1446 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1447 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1448 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1449 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1450 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1453 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1456 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1457 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1469 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
1470 __m128 one_half = _mm_set1_ps(0.5);
1471 __m128 minus_one = _mm_set1_ps(-1.0);
1473 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1474 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1476 __m128 dummy_mask,cutoff_mask;
1477 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1478 __m128 one = _mm_set1_ps(1.0);
1479 __m128 two = _mm_set1_ps(2.0);
1485 jindex = nlist->jindex;
1487 shiftidx = nlist->shift;
1489 shiftvec = fr->shift_vec[0];
1490 fshift = fr->fshift[0];
1491 facel = _mm_set1_ps(fr->epsfac);
1492 charge = mdatoms->chargeA;
1493 nvdwtype = fr->ntype;
1494 vdwparam = fr->nbfp;
1495 vdwtype = mdatoms->typeA;
1496 vdwgridparam = fr->ljpme_c6grid;
1497 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
1498 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
1499 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
1501 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1502 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
1503 beta2 = _mm_mul_ps(beta,beta);
1504 beta3 = _mm_mul_ps(beta,beta2);
1505 ewtab = fr->ic->tabq_coul_F;
1506 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1507 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1509 /* Setup water-specific parameters */
1510 inr = nlist->iinr[0];
1511 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1512 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1513 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1514 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1516 jq1 = _mm_set1_ps(charge[inr+1]);
1517 jq2 = _mm_set1_ps(charge[inr+2]);
1518 jq3 = _mm_set1_ps(charge[inr+3]);
1519 vdwjidx0A = 2*vdwtype[inr+0];
1520 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1521 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1522 c6grid_00 = _mm_set1_ps(vdwgridparam[vdwioffset0+vdwjidx0A]);
1523 qq11 = _mm_mul_ps(iq1,jq1);
1524 qq12 = _mm_mul_ps(iq1,jq2);
1525 qq13 = _mm_mul_ps(iq1,jq3);
1526 qq21 = _mm_mul_ps(iq2,jq1);
1527 qq22 = _mm_mul_ps(iq2,jq2);
1528 qq23 = _mm_mul_ps(iq2,jq3);
1529 qq31 = _mm_mul_ps(iq3,jq1);
1530 qq32 = _mm_mul_ps(iq3,jq2);
1531 qq33 = _mm_mul_ps(iq3,jq3);
1533 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1534 rcutoff_scalar = fr->rcoulomb;
1535 rcutoff = _mm_set1_ps(rcutoff_scalar);
1536 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1538 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
1539 rvdw = _mm_set1_ps(fr->rvdw);
1541 /* Avoid stupid compiler warnings */
1542 jnrA = jnrB = jnrC = jnrD = 0;
1543 j_coord_offsetA = 0;
1544 j_coord_offsetB = 0;
1545 j_coord_offsetC = 0;
1546 j_coord_offsetD = 0;
1551 for(iidx=0;iidx<4*DIM;iidx++)
1553 scratch[iidx] = 0.0;
1556 /* Start outer loop over neighborlists */
1557 for(iidx=0; iidx<nri; iidx++)
1559 /* Load shift vector for this list */
1560 i_shift_offset = DIM*shiftidx[iidx];
1562 /* Load limits for loop over neighbors */
1563 j_index_start = jindex[iidx];
1564 j_index_end = jindex[iidx+1];
1566 /* Get outer coordinate index */
1568 i_coord_offset = DIM*inr;
1570 /* Load i particle coords and add shift vector */
1571 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1572 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1574 fix0 = _mm_setzero_ps();
1575 fiy0 = _mm_setzero_ps();
1576 fiz0 = _mm_setzero_ps();
1577 fix1 = _mm_setzero_ps();
1578 fiy1 = _mm_setzero_ps();
1579 fiz1 = _mm_setzero_ps();
1580 fix2 = _mm_setzero_ps();
1581 fiy2 = _mm_setzero_ps();
1582 fiz2 = _mm_setzero_ps();
1583 fix3 = _mm_setzero_ps();
1584 fiy3 = _mm_setzero_ps();
1585 fiz3 = _mm_setzero_ps();
1587 /* Start inner kernel loop */
1588 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1591 /* Get j neighbor index, and coordinate index */
1593 jnrB = jjnr[jidx+1];
1594 jnrC = jjnr[jidx+2];
1595 jnrD = jjnr[jidx+3];
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_4rvec_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,
1605 &jy2,&jz2,&jx3,&jy3,&jz3);
1607 /* Calculate displacement vector */
1608 dx00 = _mm_sub_ps(ix0,jx0);
1609 dy00 = _mm_sub_ps(iy0,jy0);
1610 dz00 = _mm_sub_ps(iz0,jz0);
1611 dx11 = _mm_sub_ps(ix1,jx1);
1612 dy11 = _mm_sub_ps(iy1,jy1);
1613 dz11 = _mm_sub_ps(iz1,jz1);
1614 dx12 = _mm_sub_ps(ix1,jx2);
1615 dy12 = _mm_sub_ps(iy1,jy2);
1616 dz12 = _mm_sub_ps(iz1,jz2);
1617 dx13 = _mm_sub_ps(ix1,jx3);
1618 dy13 = _mm_sub_ps(iy1,jy3);
1619 dz13 = _mm_sub_ps(iz1,jz3);
1620 dx21 = _mm_sub_ps(ix2,jx1);
1621 dy21 = _mm_sub_ps(iy2,jy1);
1622 dz21 = _mm_sub_ps(iz2,jz1);
1623 dx22 = _mm_sub_ps(ix2,jx2);
1624 dy22 = _mm_sub_ps(iy2,jy2);
1625 dz22 = _mm_sub_ps(iz2,jz2);
1626 dx23 = _mm_sub_ps(ix2,jx3);
1627 dy23 = _mm_sub_ps(iy2,jy3);
1628 dz23 = _mm_sub_ps(iz2,jz3);
1629 dx31 = _mm_sub_ps(ix3,jx1);
1630 dy31 = _mm_sub_ps(iy3,jy1);
1631 dz31 = _mm_sub_ps(iz3,jz1);
1632 dx32 = _mm_sub_ps(ix3,jx2);
1633 dy32 = _mm_sub_ps(iy3,jy2);
1634 dz32 = _mm_sub_ps(iz3,jz2);
1635 dx33 = _mm_sub_ps(ix3,jx3);
1636 dy33 = _mm_sub_ps(iy3,jy3);
1637 dz33 = _mm_sub_ps(iz3,jz3);
1639 /* Calculate squared distance and things based on it */
1640 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1641 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1642 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1643 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1644 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1645 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1646 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1647 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1648 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1649 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1651 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1652 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1653 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1654 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1655 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1656 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1657 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1658 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1659 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1660 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1662 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1663 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1664 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1665 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1666 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1667 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1668 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1669 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1670 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1671 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1673 fjx0 = _mm_setzero_ps();
1674 fjy0 = _mm_setzero_ps();
1675 fjz0 = _mm_setzero_ps();
1676 fjx1 = _mm_setzero_ps();
1677 fjy1 = _mm_setzero_ps();
1678 fjz1 = _mm_setzero_ps();
1679 fjx2 = _mm_setzero_ps();
1680 fjy2 = _mm_setzero_ps();
1681 fjz2 = _mm_setzero_ps();
1682 fjx3 = _mm_setzero_ps();
1683 fjy3 = _mm_setzero_ps();
1684 fjz3 = _mm_setzero_ps();
1686 /**************************
1687 * CALCULATE INTERACTIONS *
1688 **************************/
1690 if (gmx_mm_any_lt(rsq00,rcutoff2))
1693 r00 = _mm_mul_ps(rsq00,rinv00);
1695 /* Analytical LJ-PME */
1696 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1697 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
1698 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1699 exponent = gmx_simd_exp_r(ewcljrsq);
1700 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1701 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
1702 /* f6A = 6 * C6grid * (1 - poly) */
1703 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1704 /* f6B = C6grid * exponent * beta^6 */
1705 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1706 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1707 fvdw = _mm_mul_ps(_mm_macc_ps(_mm_msub_ps(c12_00,rinvsix,_mm_sub_ps(c6_00,f6A)),rinvsix,f6B),rinvsq00);
1709 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1713 fscal = _mm_and_ps(fscal,cutoff_mask);
1715 /* Update vectorial force */
1716 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1717 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1718 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1720 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1721 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1722 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1726 /**************************
1727 * CALCULATE INTERACTIONS *
1728 **************************/
1730 if (gmx_mm_any_lt(rsq11,rcutoff2))
1733 r11 = _mm_mul_ps(rsq11,rinv11);
1735 /* EWALD ELECTROSTATICS */
1737 /* Analytical PME correction */
1738 zeta2 = _mm_mul_ps(beta2,rsq11);
1739 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1740 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1741 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1742 felec = _mm_mul_ps(qq11,felec);
1744 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1748 fscal = _mm_and_ps(fscal,cutoff_mask);
1750 /* Update vectorial force */
1751 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1752 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1753 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1755 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1756 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1757 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1761 /**************************
1762 * CALCULATE INTERACTIONS *
1763 **************************/
1765 if (gmx_mm_any_lt(rsq12,rcutoff2))
1768 r12 = _mm_mul_ps(rsq12,rinv12);
1770 /* EWALD ELECTROSTATICS */
1772 /* Analytical PME correction */
1773 zeta2 = _mm_mul_ps(beta2,rsq12);
1774 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1775 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1776 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1777 felec = _mm_mul_ps(qq12,felec);
1779 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1783 fscal = _mm_and_ps(fscal,cutoff_mask);
1785 /* Update vectorial force */
1786 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1787 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1788 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1790 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1791 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1792 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1796 /**************************
1797 * CALCULATE INTERACTIONS *
1798 **************************/
1800 if (gmx_mm_any_lt(rsq13,rcutoff2))
1803 r13 = _mm_mul_ps(rsq13,rinv13);
1805 /* EWALD ELECTROSTATICS */
1807 /* Analytical PME correction */
1808 zeta2 = _mm_mul_ps(beta2,rsq13);
1809 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1810 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1811 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1812 felec = _mm_mul_ps(qq13,felec);
1814 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1818 fscal = _mm_and_ps(fscal,cutoff_mask);
1820 /* Update vectorial force */
1821 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1822 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1823 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1825 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1826 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1827 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1831 /**************************
1832 * CALCULATE INTERACTIONS *
1833 **************************/
1835 if (gmx_mm_any_lt(rsq21,rcutoff2))
1838 r21 = _mm_mul_ps(rsq21,rinv21);
1840 /* EWALD ELECTROSTATICS */
1842 /* Analytical PME correction */
1843 zeta2 = _mm_mul_ps(beta2,rsq21);
1844 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1845 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1846 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1847 felec = _mm_mul_ps(qq21,felec);
1849 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1853 fscal = _mm_and_ps(fscal,cutoff_mask);
1855 /* Update vectorial force */
1856 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1857 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1858 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1860 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1861 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1862 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1866 /**************************
1867 * CALCULATE INTERACTIONS *
1868 **************************/
1870 if (gmx_mm_any_lt(rsq22,rcutoff2))
1873 r22 = _mm_mul_ps(rsq22,rinv22);
1875 /* EWALD ELECTROSTATICS */
1877 /* Analytical PME correction */
1878 zeta2 = _mm_mul_ps(beta2,rsq22);
1879 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1880 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1881 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1882 felec = _mm_mul_ps(qq22,felec);
1884 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1888 fscal = _mm_and_ps(fscal,cutoff_mask);
1890 /* Update vectorial force */
1891 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1892 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1893 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1895 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1896 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1897 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1901 /**************************
1902 * CALCULATE INTERACTIONS *
1903 **************************/
1905 if (gmx_mm_any_lt(rsq23,rcutoff2))
1908 r23 = _mm_mul_ps(rsq23,rinv23);
1910 /* EWALD ELECTROSTATICS */
1912 /* Analytical PME correction */
1913 zeta2 = _mm_mul_ps(beta2,rsq23);
1914 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1915 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1916 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1917 felec = _mm_mul_ps(qq23,felec);
1919 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1923 fscal = _mm_and_ps(fscal,cutoff_mask);
1925 /* Update vectorial force */
1926 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1927 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1928 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1930 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1931 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1932 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1936 /**************************
1937 * CALCULATE INTERACTIONS *
1938 **************************/
1940 if (gmx_mm_any_lt(rsq31,rcutoff2))
1943 r31 = _mm_mul_ps(rsq31,rinv31);
1945 /* EWALD ELECTROSTATICS */
1947 /* Analytical PME correction */
1948 zeta2 = _mm_mul_ps(beta2,rsq31);
1949 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1950 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1951 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1952 felec = _mm_mul_ps(qq31,felec);
1954 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1958 fscal = _mm_and_ps(fscal,cutoff_mask);
1960 /* Update vectorial force */
1961 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1962 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1963 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1965 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1966 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1967 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1971 /**************************
1972 * CALCULATE INTERACTIONS *
1973 **************************/
1975 if (gmx_mm_any_lt(rsq32,rcutoff2))
1978 r32 = _mm_mul_ps(rsq32,rinv32);
1980 /* EWALD ELECTROSTATICS */
1982 /* Analytical PME correction */
1983 zeta2 = _mm_mul_ps(beta2,rsq32);
1984 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1985 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1986 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1987 felec = _mm_mul_ps(qq32,felec);
1989 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1993 fscal = _mm_and_ps(fscal,cutoff_mask);
1995 /* Update vectorial force */
1996 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1997 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1998 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2000 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2001 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2002 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2006 /**************************
2007 * CALCULATE INTERACTIONS *
2008 **************************/
2010 if (gmx_mm_any_lt(rsq33,rcutoff2))
2013 r33 = _mm_mul_ps(rsq33,rinv33);
2015 /* EWALD ELECTROSTATICS */
2017 /* Analytical PME correction */
2018 zeta2 = _mm_mul_ps(beta2,rsq33);
2019 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
2020 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2021 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2022 felec = _mm_mul_ps(qq33,felec);
2024 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2028 fscal = _mm_and_ps(fscal,cutoff_mask);
2030 /* Update vectorial force */
2031 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2032 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2033 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2035 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2036 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2037 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2041 fjptrA = f+j_coord_offsetA;
2042 fjptrB = f+j_coord_offsetB;
2043 fjptrC = f+j_coord_offsetC;
2044 fjptrD = f+j_coord_offsetD;
2046 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2047 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2048 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2050 /* Inner loop uses 332 flops */
2053 if(jidx<j_index_end)
2056 /* Get j neighbor index, and coordinate index */
2057 jnrlistA = jjnr[jidx];
2058 jnrlistB = jjnr[jidx+1];
2059 jnrlistC = jjnr[jidx+2];
2060 jnrlistD = jjnr[jidx+3];
2061 /* Sign of each element will be negative for non-real atoms.
2062 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2063 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2065 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2066 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2067 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2068 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2069 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2070 j_coord_offsetA = DIM*jnrA;
2071 j_coord_offsetB = DIM*jnrB;
2072 j_coord_offsetC = DIM*jnrC;
2073 j_coord_offsetD = DIM*jnrD;
2075 /* load j atom coordinates */
2076 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2077 x+j_coord_offsetC,x+j_coord_offsetD,
2078 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2079 &jy2,&jz2,&jx3,&jy3,&jz3);
2081 /* Calculate displacement vector */
2082 dx00 = _mm_sub_ps(ix0,jx0);
2083 dy00 = _mm_sub_ps(iy0,jy0);
2084 dz00 = _mm_sub_ps(iz0,jz0);
2085 dx11 = _mm_sub_ps(ix1,jx1);
2086 dy11 = _mm_sub_ps(iy1,jy1);
2087 dz11 = _mm_sub_ps(iz1,jz1);
2088 dx12 = _mm_sub_ps(ix1,jx2);
2089 dy12 = _mm_sub_ps(iy1,jy2);
2090 dz12 = _mm_sub_ps(iz1,jz2);
2091 dx13 = _mm_sub_ps(ix1,jx3);
2092 dy13 = _mm_sub_ps(iy1,jy3);
2093 dz13 = _mm_sub_ps(iz1,jz3);
2094 dx21 = _mm_sub_ps(ix2,jx1);
2095 dy21 = _mm_sub_ps(iy2,jy1);
2096 dz21 = _mm_sub_ps(iz2,jz1);
2097 dx22 = _mm_sub_ps(ix2,jx2);
2098 dy22 = _mm_sub_ps(iy2,jy2);
2099 dz22 = _mm_sub_ps(iz2,jz2);
2100 dx23 = _mm_sub_ps(ix2,jx3);
2101 dy23 = _mm_sub_ps(iy2,jy3);
2102 dz23 = _mm_sub_ps(iz2,jz3);
2103 dx31 = _mm_sub_ps(ix3,jx1);
2104 dy31 = _mm_sub_ps(iy3,jy1);
2105 dz31 = _mm_sub_ps(iz3,jz1);
2106 dx32 = _mm_sub_ps(ix3,jx2);
2107 dy32 = _mm_sub_ps(iy3,jy2);
2108 dz32 = _mm_sub_ps(iz3,jz2);
2109 dx33 = _mm_sub_ps(ix3,jx3);
2110 dy33 = _mm_sub_ps(iy3,jy3);
2111 dz33 = _mm_sub_ps(iz3,jz3);
2113 /* Calculate squared distance and things based on it */
2114 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2115 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2116 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2117 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2118 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2119 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2120 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2121 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2122 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2123 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2125 rinv00 = gmx_mm_invsqrt_ps(rsq00);
2126 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2127 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2128 rinv13 = gmx_mm_invsqrt_ps(rsq13);
2129 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2130 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2131 rinv23 = gmx_mm_invsqrt_ps(rsq23);
2132 rinv31 = gmx_mm_invsqrt_ps(rsq31);
2133 rinv32 = gmx_mm_invsqrt_ps(rsq32);
2134 rinv33 = gmx_mm_invsqrt_ps(rsq33);
2136 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
2137 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
2138 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2139 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
2140 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2141 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2142 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
2143 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
2144 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
2145 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
2147 fjx0 = _mm_setzero_ps();
2148 fjy0 = _mm_setzero_ps();
2149 fjz0 = _mm_setzero_ps();
2150 fjx1 = _mm_setzero_ps();
2151 fjy1 = _mm_setzero_ps();
2152 fjz1 = _mm_setzero_ps();
2153 fjx2 = _mm_setzero_ps();
2154 fjy2 = _mm_setzero_ps();
2155 fjz2 = _mm_setzero_ps();
2156 fjx3 = _mm_setzero_ps();
2157 fjy3 = _mm_setzero_ps();
2158 fjz3 = _mm_setzero_ps();
2160 /**************************
2161 * CALCULATE INTERACTIONS *
2162 **************************/
2164 if (gmx_mm_any_lt(rsq00,rcutoff2))
2167 r00 = _mm_mul_ps(rsq00,rinv00);
2168 r00 = _mm_andnot_ps(dummy_mask,r00);
2170 /* Analytical LJ-PME */
2171 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2172 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
2173 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
2174 exponent = gmx_simd_exp_r(ewcljrsq);
2175 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
2176 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
2177 /* f6A = 6 * C6grid * (1 - poly) */
2178 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
2179 /* f6B = C6grid * exponent * beta^6 */
2180 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
2181 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
2182 fvdw = _mm_mul_ps(_mm_macc_ps(_mm_msub_ps(c12_00,rinvsix,_mm_sub_ps(c6_00,f6A)),rinvsix,f6B),rinvsq00);
2184 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
2188 fscal = _mm_and_ps(fscal,cutoff_mask);
2190 fscal = _mm_andnot_ps(dummy_mask,fscal);
2192 /* Update vectorial force */
2193 fix0 = _mm_macc_ps(dx00,fscal,fix0);
2194 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
2195 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
2197 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
2198 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
2199 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
2203 /**************************
2204 * CALCULATE INTERACTIONS *
2205 **************************/
2207 if (gmx_mm_any_lt(rsq11,rcutoff2))
2210 r11 = _mm_mul_ps(rsq11,rinv11);
2211 r11 = _mm_andnot_ps(dummy_mask,r11);
2213 /* EWALD ELECTROSTATICS */
2215 /* Analytical PME correction */
2216 zeta2 = _mm_mul_ps(beta2,rsq11);
2217 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
2218 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2219 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2220 felec = _mm_mul_ps(qq11,felec);
2222 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2226 fscal = _mm_and_ps(fscal,cutoff_mask);
2228 fscal = _mm_andnot_ps(dummy_mask,fscal);
2230 /* Update vectorial force */
2231 fix1 = _mm_macc_ps(dx11,fscal,fix1);
2232 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
2233 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
2235 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
2236 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
2237 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
2241 /**************************
2242 * CALCULATE INTERACTIONS *
2243 **************************/
2245 if (gmx_mm_any_lt(rsq12,rcutoff2))
2248 r12 = _mm_mul_ps(rsq12,rinv12);
2249 r12 = _mm_andnot_ps(dummy_mask,r12);
2251 /* EWALD ELECTROSTATICS */
2253 /* Analytical PME correction */
2254 zeta2 = _mm_mul_ps(beta2,rsq12);
2255 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
2256 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2257 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2258 felec = _mm_mul_ps(qq12,felec);
2260 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2264 fscal = _mm_and_ps(fscal,cutoff_mask);
2266 fscal = _mm_andnot_ps(dummy_mask,fscal);
2268 /* Update vectorial force */
2269 fix1 = _mm_macc_ps(dx12,fscal,fix1);
2270 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
2271 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
2273 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
2274 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
2275 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
2279 /**************************
2280 * CALCULATE INTERACTIONS *
2281 **************************/
2283 if (gmx_mm_any_lt(rsq13,rcutoff2))
2286 r13 = _mm_mul_ps(rsq13,rinv13);
2287 r13 = _mm_andnot_ps(dummy_mask,r13);
2289 /* EWALD ELECTROSTATICS */
2291 /* Analytical PME correction */
2292 zeta2 = _mm_mul_ps(beta2,rsq13);
2293 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
2294 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2295 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2296 felec = _mm_mul_ps(qq13,felec);
2298 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
2302 fscal = _mm_and_ps(fscal,cutoff_mask);
2304 fscal = _mm_andnot_ps(dummy_mask,fscal);
2306 /* Update vectorial force */
2307 fix1 = _mm_macc_ps(dx13,fscal,fix1);
2308 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
2309 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
2311 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
2312 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
2313 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
2317 /**************************
2318 * CALCULATE INTERACTIONS *
2319 **************************/
2321 if (gmx_mm_any_lt(rsq21,rcutoff2))
2324 r21 = _mm_mul_ps(rsq21,rinv21);
2325 r21 = _mm_andnot_ps(dummy_mask,r21);
2327 /* EWALD ELECTROSTATICS */
2329 /* Analytical PME correction */
2330 zeta2 = _mm_mul_ps(beta2,rsq21);
2331 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
2332 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2333 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2334 felec = _mm_mul_ps(qq21,felec);
2336 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2340 fscal = _mm_and_ps(fscal,cutoff_mask);
2342 fscal = _mm_andnot_ps(dummy_mask,fscal);
2344 /* Update vectorial force */
2345 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2346 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2347 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2349 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2350 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2351 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2355 /**************************
2356 * CALCULATE INTERACTIONS *
2357 **************************/
2359 if (gmx_mm_any_lt(rsq22,rcutoff2))
2362 r22 = _mm_mul_ps(rsq22,rinv22);
2363 r22 = _mm_andnot_ps(dummy_mask,r22);
2365 /* EWALD ELECTROSTATICS */
2367 /* Analytical PME correction */
2368 zeta2 = _mm_mul_ps(beta2,rsq22);
2369 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
2370 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2371 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2372 felec = _mm_mul_ps(qq22,felec);
2374 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2378 fscal = _mm_and_ps(fscal,cutoff_mask);
2380 fscal = _mm_andnot_ps(dummy_mask,fscal);
2382 /* Update vectorial force */
2383 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2384 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2385 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2387 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2388 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2389 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2393 /**************************
2394 * CALCULATE INTERACTIONS *
2395 **************************/
2397 if (gmx_mm_any_lt(rsq23,rcutoff2))
2400 r23 = _mm_mul_ps(rsq23,rinv23);
2401 r23 = _mm_andnot_ps(dummy_mask,r23);
2403 /* EWALD ELECTROSTATICS */
2405 /* Analytical PME correction */
2406 zeta2 = _mm_mul_ps(beta2,rsq23);
2407 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
2408 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2409 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2410 felec = _mm_mul_ps(qq23,felec);
2412 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2416 fscal = _mm_and_ps(fscal,cutoff_mask);
2418 fscal = _mm_andnot_ps(dummy_mask,fscal);
2420 /* Update vectorial force */
2421 fix2 = _mm_macc_ps(dx23,fscal,fix2);
2422 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
2423 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
2425 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
2426 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
2427 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
2431 /**************************
2432 * CALCULATE INTERACTIONS *
2433 **************************/
2435 if (gmx_mm_any_lt(rsq31,rcutoff2))
2438 r31 = _mm_mul_ps(rsq31,rinv31);
2439 r31 = _mm_andnot_ps(dummy_mask,r31);
2441 /* EWALD ELECTROSTATICS */
2443 /* Analytical PME correction */
2444 zeta2 = _mm_mul_ps(beta2,rsq31);
2445 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
2446 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2447 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2448 felec = _mm_mul_ps(qq31,felec);
2450 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2454 fscal = _mm_and_ps(fscal,cutoff_mask);
2456 fscal = _mm_andnot_ps(dummy_mask,fscal);
2458 /* Update vectorial force */
2459 fix3 = _mm_macc_ps(dx31,fscal,fix3);
2460 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
2461 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
2463 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
2464 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
2465 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
2469 /**************************
2470 * CALCULATE INTERACTIONS *
2471 **************************/
2473 if (gmx_mm_any_lt(rsq32,rcutoff2))
2476 r32 = _mm_mul_ps(rsq32,rinv32);
2477 r32 = _mm_andnot_ps(dummy_mask,r32);
2479 /* EWALD ELECTROSTATICS */
2481 /* Analytical PME correction */
2482 zeta2 = _mm_mul_ps(beta2,rsq32);
2483 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
2484 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2485 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2486 felec = _mm_mul_ps(qq32,felec);
2488 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2492 fscal = _mm_and_ps(fscal,cutoff_mask);
2494 fscal = _mm_andnot_ps(dummy_mask,fscal);
2496 /* Update vectorial force */
2497 fix3 = _mm_macc_ps(dx32,fscal,fix3);
2498 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
2499 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2501 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2502 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2503 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2507 /**************************
2508 * CALCULATE INTERACTIONS *
2509 **************************/
2511 if (gmx_mm_any_lt(rsq33,rcutoff2))
2514 r33 = _mm_mul_ps(rsq33,rinv33);
2515 r33 = _mm_andnot_ps(dummy_mask,r33);
2517 /* EWALD ELECTROSTATICS */
2519 /* Analytical PME correction */
2520 zeta2 = _mm_mul_ps(beta2,rsq33);
2521 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
2522 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2523 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2524 felec = _mm_mul_ps(qq33,felec);
2526 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2530 fscal = _mm_and_ps(fscal,cutoff_mask);
2532 fscal = _mm_andnot_ps(dummy_mask,fscal);
2534 /* Update vectorial force */
2535 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2536 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2537 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2539 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2540 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2541 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2545 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2546 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2547 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2548 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2550 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2551 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2552 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2554 /* Inner loop uses 342 flops */
2557 /* End of innermost loop */
2559 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2560 f+i_coord_offset,fshift+i_shift_offset);
2562 /* Increment number of inner iterations */
2563 inneriter += j_index_end - j_index_start;
2565 /* Outer loop uses 24 flops */
2568 /* Increment number of outer iterations */
2571 /* Update outer/inner flops */
2573 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*342);