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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_ElecRF_VdwLJ_GeomW4W4_VF_avx_128_fma_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_avx_128_fma_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
93 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
94 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
95 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
96 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
97 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
98 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
99 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
100 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
101 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
102 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
103 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
104 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
105 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
106 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
107 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
108 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
109 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
110 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
111 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
114 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
117 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
118 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
119 __m128 dummy_mask,cutoff_mask;
120 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
121 __m128 one = _mm_set1_ps(1.0);
122 __m128 two = _mm_set1_ps(2.0);
128 jindex = nlist->jindex;
130 shiftidx = nlist->shift;
132 shiftvec = fr->shift_vec[0];
133 fshift = fr->fshift[0];
134 facel = _mm_set1_ps(fr->epsfac);
135 charge = mdatoms->chargeA;
136 krf = _mm_set1_ps(fr->ic->k_rf);
137 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
138 crf = _mm_set1_ps(fr->ic->c_rf);
139 nvdwtype = fr->ntype;
141 vdwtype = mdatoms->typeA;
143 /* Setup water-specific parameters */
144 inr = nlist->iinr[0];
145 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
146 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
147 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
148 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
150 jq1 = _mm_set1_ps(charge[inr+1]);
151 jq2 = _mm_set1_ps(charge[inr+2]);
152 jq3 = _mm_set1_ps(charge[inr+3]);
153 vdwjidx0A = 2*vdwtype[inr+0];
154 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
155 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
156 qq11 = _mm_mul_ps(iq1,jq1);
157 qq12 = _mm_mul_ps(iq1,jq2);
158 qq13 = _mm_mul_ps(iq1,jq3);
159 qq21 = _mm_mul_ps(iq2,jq1);
160 qq22 = _mm_mul_ps(iq2,jq2);
161 qq23 = _mm_mul_ps(iq2,jq3);
162 qq31 = _mm_mul_ps(iq3,jq1);
163 qq32 = _mm_mul_ps(iq3,jq2);
164 qq33 = _mm_mul_ps(iq3,jq3);
166 /* Avoid stupid compiler warnings */
167 jnrA = jnrB = jnrC = jnrD = 0;
176 for(iidx=0;iidx<4*DIM;iidx++)
181 /* Start outer loop over neighborlists */
182 for(iidx=0; iidx<nri; iidx++)
184 /* Load shift vector for this list */
185 i_shift_offset = DIM*shiftidx[iidx];
187 /* Load limits for loop over neighbors */
188 j_index_start = jindex[iidx];
189 j_index_end = jindex[iidx+1];
191 /* Get outer coordinate index */
193 i_coord_offset = DIM*inr;
195 /* Load i particle coords and add shift vector */
196 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
197 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
199 fix0 = _mm_setzero_ps();
200 fiy0 = _mm_setzero_ps();
201 fiz0 = _mm_setzero_ps();
202 fix1 = _mm_setzero_ps();
203 fiy1 = _mm_setzero_ps();
204 fiz1 = _mm_setzero_ps();
205 fix2 = _mm_setzero_ps();
206 fiy2 = _mm_setzero_ps();
207 fiz2 = _mm_setzero_ps();
208 fix3 = _mm_setzero_ps();
209 fiy3 = _mm_setzero_ps();
210 fiz3 = _mm_setzero_ps();
212 /* Reset potential sums */
213 velecsum = _mm_setzero_ps();
214 vvdwsum = _mm_setzero_ps();
216 /* Start inner kernel loop */
217 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
220 /* Get j neighbor index, and coordinate index */
225 j_coord_offsetA = DIM*jnrA;
226 j_coord_offsetB = DIM*jnrB;
227 j_coord_offsetC = DIM*jnrC;
228 j_coord_offsetD = DIM*jnrD;
230 /* load j atom coordinates */
231 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
232 x+j_coord_offsetC,x+j_coord_offsetD,
233 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
234 &jy2,&jz2,&jx3,&jy3,&jz3);
236 /* Calculate displacement vector */
237 dx00 = _mm_sub_ps(ix0,jx0);
238 dy00 = _mm_sub_ps(iy0,jy0);
239 dz00 = _mm_sub_ps(iz0,jz0);
240 dx11 = _mm_sub_ps(ix1,jx1);
241 dy11 = _mm_sub_ps(iy1,jy1);
242 dz11 = _mm_sub_ps(iz1,jz1);
243 dx12 = _mm_sub_ps(ix1,jx2);
244 dy12 = _mm_sub_ps(iy1,jy2);
245 dz12 = _mm_sub_ps(iz1,jz2);
246 dx13 = _mm_sub_ps(ix1,jx3);
247 dy13 = _mm_sub_ps(iy1,jy3);
248 dz13 = _mm_sub_ps(iz1,jz3);
249 dx21 = _mm_sub_ps(ix2,jx1);
250 dy21 = _mm_sub_ps(iy2,jy1);
251 dz21 = _mm_sub_ps(iz2,jz1);
252 dx22 = _mm_sub_ps(ix2,jx2);
253 dy22 = _mm_sub_ps(iy2,jy2);
254 dz22 = _mm_sub_ps(iz2,jz2);
255 dx23 = _mm_sub_ps(ix2,jx3);
256 dy23 = _mm_sub_ps(iy2,jy3);
257 dz23 = _mm_sub_ps(iz2,jz3);
258 dx31 = _mm_sub_ps(ix3,jx1);
259 dy31 = _mm_sub_ps(iy3,jy1);
260 dz31 = _mm_sub_ps(iz3,jz1);
261 dx32 = _mm_sub_ps(ix3,jx2);
262 dy32 = _mm_sub_ps(iy3,jy2);
263 dz32 = _mm_sub_ps(iz3,jz2);
264 dx33 = _mm_sub_ps(ix3,jx3);
265 dy33 = _mm_sub_ps(iy3,jy3);
266 dz33 = _mm_sub_ps(iz3,jz3);
268 /* Calculate squared distance and things based on it */
269 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
270 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
271 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
272 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
273 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
274 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
275 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
276 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
277 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
278 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
280 rinv11 = gmx_mm_invsqrt_ps(rsq11);
281 rinv12 = gmx_mm_invsqrt_ps(rsq12);
282 rinv13 = gmx_mm_invsqrt_ps(rsq13);
283 rinv21 = gmx_mm_invsqrt_ps(rsq21);
284 rinv22 = gmx_mm_invsqrt_ps(rsq22);
285 rinv23 = gmx_mm_invsqrt_ps(rsq23);
286 rinv31 = gmx_mm_invsqrt_ps(rsq31);
287 rinv32 = gmx_mm_invsqrt_ps(rsq32);
288 rinv33 = gmx_mm_invsqrt_ps(rsq33);
290 rinvsq00 = gmx_mm_inv_ps(rsq00);
291 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
292 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
293 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
294 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
295 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
296 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
297 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
298 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
299 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
301 fjx0 = _mm_setzero_ps();
302 fjy0 = _mm_setzero_ps();
303 fjz0 = _mm_setzero_ps();
304 fjx1 = _mm_setzero_ps();
305 fjy1 = _mm_setzero_ps();
306 fjz1 = _mm_setzero_ps();
307 fjx2 = _mm_setzero_ps();
308 fjy2 = _mm_setzero_ps();
309 fjz2 = _mm_setzero_ps();
310 fjx3 = _mm_setzero_ps();
311 fjy3 = _mm_setzero_ps();
312 fjz3 = _mm_setzero_ps();
314 /**************************
315 * CALCULATE INTERACTIONS *
316 **************************/
318 /* LENNARD-JONES DISPERSION/REPULSION */
320 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
321 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
322 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
323 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
324 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
326 /* Update potential sum for this i atom from the interaction with this j atom. */
327 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
331 /* Update vectorial force */
332 fix0 = _mm_macc_ps(dx00,fscal,fix0);
333 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
334 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
336 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
337 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
338 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
340 /**************************
341 * CALCULATE INTERACTIONS *
342 **************************/
344 /* REACTION-FIELD ELECTROSTATICS */
345 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
346 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
348 /* Update potential sum for this i atom from the interaction with this j atom. */
349 velecsum = _mm_add_ps(velecsum,velec);
353 /* Update vectorial force */
354 fix1 = _mm_macc_ps(dx11,fscal,fix1);
355 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
356 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
358 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
359 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
360 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
362 /**************************
363 * CALCULATE INTERACTIONS *
364 **************************/
366 /* REACTION-FIELD ELECTROSTATICS */
367 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
368 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
370 /* Update potential sum for this i atom from the interaction with this j atom. */
371 velecsum = _mm_add_ps(velecsum,velec);
375 /* Update vectorial force */
376 fix1 = _mm_macc_ps(dx12,fscal,fix1);
377 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
378 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
380 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
381 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
382 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
384 /**************************
385 * CALCULATE INTERACTIONS *
386 **************************/
388 /* REACTION-FIELD ELECTROSTATICS */
389 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
390 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
392 /* Update potential sum for this i atom from the interaction with this j atom. */
393 velecsum = _mm_add_ps(velecsum,velec);
397 /* Update vectorial force */
398 fix1 = _mm_macc_ps(dx13,fscal,fix1);
399 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
400 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
402 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
403 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
404 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
406 /**************************
407 * CALCULATE INTERACTIONS *
408 **************************/
410 /* REACTION-FIELD ELECTROSTATICS */
411 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
412 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
414 /* Update potential sum for this i atom from the interaction with this j atom. */
415 velecsum = _mm_add_ps(velecsum,velec);
419 /* Update vectorial force */
420 fix2 = _mm_macc_ps(dx21,fscal,fix2);
421 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
422 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
424 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
425 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
426 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
428 /**************************
429 * CALCULATE INTERACTIONS *
430 **************************/
432 /* REACTION-FIELD ELECTROSTATICS */
433 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
434 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
436 /* Update potential sum for this i atom from the interaction with this j atom. */
437 velecsum = _mm_add_ps(velecsum,velec);
441 /* Update vectorial force */
442 fix2 = _mm_macc_ps(dx22,fscal,fix2);
443 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
444 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
446 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
447 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
448 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
450 /**************************
451 * CALCULATE INTERACTIONS *
452 **************************/
454 /* REACTION-FIELD ELECTROSTATICS */
455 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
456 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
458 /* Update potential sum for this i atom from the interaction with this j atom. */
459 velecsum = _mm_add_ps(velecsum,velec);
463 /* Update vectorial force */
464 fix2 = _mm_macc_ps(dx23,fscal,fix2);
465 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
466 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
468 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
469 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
470 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
472 /**************************
473 * CALCULATE INTERACTIONS *
474 **************************/
476 /* REACTION-FIELD ELECTROSTATICS */
477 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
478 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
480 /* Update potential sum for this i atom from the interaction with this j atom. */
481 velecsum = _mm_add_ps(velecsum,velec);
485 /* Update vectorial force */
486 fix3 = _mm_macc_ps(dx31,fscal,fix3);
487 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
488 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
490 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
491 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
492 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
494 /**************************
495 * CALCULATE INTERACTIONS *
496 **************************/
498 /* REACTION-FIELD ELECTROSTATICS */
499 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
500 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
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 fix3 = _mm_macc_ps(dx32,fscal,fix3);
509 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
510 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
512 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
513 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
514 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
516 /**************************
517 * CALCULATE INTERACTIONS *
518 **************************/
520 /* REACTION-FIELD ELECTROSTATICS */
521 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
522 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
524 /* Update potential sum for this i atom from the interaction with this j atom. */
525 velecsum = _mm_add_ps(velecsum,velec);
529 /* Update vectorial force */
530 fix3 = _mm_macc_ps(dx33,fscal,fix3);
531 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
532 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
534 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
535 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
536 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
538 fjptrA = f+j_coord_offsetA;
539 fjptrB = f+j_coord_offsetB;
540 fjptrC = f+j_coord_offsetC;
541 fjptrD = f+j_coord_offsetD;
543 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
544 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
545 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
547 /* Inner loop uses 353 flops */
553 /* Get j neighbor index, and coordinate index */
554 jnrlistA = jjnr[jidx];
555 jnrlistB = jjnr[jidx+1];
556 jnrlistC = jjnr[jidx+2];
557 jnrlistD = jjnr[jidx+3];
558 /* Sign of each element will be negative for non-real atoms.
559 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
560 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
562 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
563 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
564 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
565 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
566 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
567 j_coord_offsetA = DIM*jnrA;
568 j_coord_offsetB = DIM*jnrB;
569 j_coord_offsetC = DIM*jnrC;
570 j_coord_offsetD = DIM*jnrD;
572 /* load j atom coordinates */
573 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
574 x+j_coord_offsetC,x+j_coord_offsetD,
575 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
576 &jy2,&jz2,&jx3,&jy3,&jz3);
578 /* Calculate displacement vector */
579 dx00 = _mm_sub_ps(ix0,jx0);
580 dy00 = _mm_sub_ps(iy0,jy0);
581 dz00 = _mm_sub_ps(iz0,jz0);
582 dx11 = _mm_sub_ps(ix1,jx1);
583 dy11 = _mm_sub_ps(iy1,jy1);
584 dz11 = _mm_sub_ps(iz1,jz1);
585 dx12 = _mm_sub_ps(ix1,jx2);
586 dy12 = _mm_sub_ps(iy1,jy2);
587 dz12 = _mm_sub_ps(iz1,jz2);
588 dx13 = _mm_sub_ps(ix1,jx3);
589 dy13 = _mm_sub_ps(iy1,jy3);
590 dz13 = _mm_sub_ps(iz1,jz3);
591 dx21 = _mm_sub_ps(ix2,jx1);
592 dy21 = _mm_sub_ps(iy2,jy1);
593 dz21 = _mm_sub_ps(iz2,jz1);
594 dx22 = _mm_sub_ps(ix2,jx2);
595 dy22 = _mm_sub_ps(iy2,jy2);
596 dz22 = _mm_sub_ps(iz2,jz2);
597 dx23 = _mm_sub_ps(ix2,jx3);
598 dy23 = _mm_sub_ps(iy2,jy3);
599 dz23 = _mm_sub_ps(iz2,jz3);
600 dx31 = _mm_sub_ps(ix3,jx1);
601 dy31 = _mm_sub_ps(iy3,jy1);
602 dz31 = _mm_sub_ps(iz3,jz1);
603 dx32 = _mm_sub_ps(ix3,jx2);
604 dy32 = _mm_sub_ps(iy3,jy2);
605 dz32 = _mm_sub_ps(iz3,jz2);
606 dx33 = _mm_sub_ps(ix3,jx3);
607 dy33 = _mm_sub_ps(iy3,jy3);
608 dz33 = _mm_sub_ps(iz3,jz3);
610 /* Calculate squared distance and things based on it */
611 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
612 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
613 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
614 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
615 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
616 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
617 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
618 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
619 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
620 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
622 rinv11 = gmx_mm_invsqrt_ps(rsq11);
623 rinv12 = gmx_mm_invsqrt_ps(rsq12);
624 rinv13 = gmx_mm_invsqrt_ps(rsq13);
625 rinv21 = gmx_mm_invsqrt_ps(rsq21);
626 rinv22 = gmx_mm_invsqrt_ps(rsq22);
627 rinv23 = gmx_mm_invsqrt_ps(rsq23);
628 rinv31 = gmx_mm_invsqrt_ps(rsq31);
629 rinv32 = gmx_mm_invsqrt_ps(rsq32);
630 rinv33 = gmx_mm_invsqrt_ps(rsq33);
632 rinvsq00 = gmx_mm_inv_ps(rsq00);
633 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
634 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
635 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
636 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
637 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
638 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
639 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
640 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
641 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
643 fjx0 = _mm_setzero_ps();
644 fjy0 = _mm_setzero_ps();
645 fjz0 = _mm_setzero_ps();
646 fjx1 = _mm_setzero_ps();
647 fjy1 = _mm_setzero_ps();
648 fjz1 = _mm_setzero_ps();
649 fjx2 = _mm_setzero_ps();
650 fjy2 = _mm_setzero_ps();
651 fjz2 = _mm_setzero_ps();
652 fjx3 = _mm_setzero_ps();
653 fjy3 = _mm_setzero_ps();
654 fjz3 = _mm_setzero_ps();
656 /**************************
657 * CALCULATE INTERACTIONS *
658 **************************/
660 /* LENNARD-JONES DISPERSION/REPULSION */
662 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
663 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
664 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
665 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
666 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
668 /* Update potential sum for this i atom from the interaction with this j atom. */
669 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
670 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
674 fscal = _mm_andnot_ps(dummy_mask,fscal);
676 /* Update vectorial force */
677 fix0 = _mm_macc_ps(dx00,fscal,fix0);
678 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
679 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
681 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
682 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
683 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
685 /**************************
686 * CALCULATE INTERACTIONS *
687 **************************/
689 /* REACTION-FIELD ELECTROSTATICS */
690 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
691 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
693 /* Update potential sum for this i atom from the interaction with this j atom. */
694 velec = _mm_andnot_ps(dummy_mask,velec);
695 velecsum = _mm_add_ps(velecsum,velec);
699 fscal = _mm_andnot_ps(dummy_mask,fscal);
701 /* Update vectorial force */
702 fix1 = _mm_macc_ps(dx11,fscal,fix1);
703 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
704 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
706 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
707 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
708 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
710 /**************************
711 * CALCULATE INTERACTIONS *
712 **************************/
714 /* REACTION-FIELD ELECTROSTATICS */
715 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
716 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
718 /* Update potential sum for this i atom from the interaction with this j atom. */
719 velec = _mm_andnot_ps(dummy_mask,velec);
720 velecsum = _mm_add_ps(velecsum,velec);
724 fscal = _mm_andnot_ps(dummy_mask,fscal);
726 /* Update vectorial force */
727 fix1 = _mm_macc_ps(dx12,fscal,fix1);
728 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
729 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
731 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
732 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
733 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
735 /**************************
736 * CALCULATE INTERACTIONS *
737 **************************/
739 /* REACTION-FIELD ELECTROSTATICS */
740 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
741 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
743 /* Update potential sum for this i atom from the interaction with this j atom. */
744 velec = _mm_andnot_ps(dummy_mask,velec);
745 velecsum = _mm_add_ps(velecsum,velec);
749 fscal = _mm_andnot_ps(dummy_mask,fscal);
751 /* Update vectorial force */
752 fix1 = _mm_macc_ps(dx13,fscal,fix1);
753 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
754 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
756 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
757 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
758 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
760 /**************************
761 * CALCULATE INTERACTIONS *
762 **************************/
764 /* REACTION-FIELD ELECTROSTATICS */
765 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
766 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
768 /* Update potential sum for this i atom from the interaction with this j atom. */
769 velec = _mm_andnot_ps(dummy_mask,velec);
770 velecsum = _mm_add_ps(velecsum,velec);
774 fscal = _mm_andnot_ps(dummy_mask,fscal);
776 /* Update vectorial force */
777 fix2 = _mm_macc_ps(dx21,fscal,fix2);
778 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
779 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
781 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
782 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
783 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
785 /**************************
786 * CALCULATE INTERACTIONS *
787 **************************/
789 /* REACTION-FIELD ELECTROSTATICS */
790 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
791 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
793 /* Update potential sum for this i atom from the interaction with this j atom. */
794 velec = _mm_andnot_ps(dummy_mask,velec);
795 velecsum = _mm_add_ps(velecsum,velec);
799 fscal = _mm_andnot_ps(dummy_mask,fscal);
801 /* Update vectorial force */
802 fix2 = _mm_macc_ps(dx22,fscal,fix2);
803 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
804 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
806 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
807 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
808 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
810 /**************************
811 * CALCULATE INTERACTIONS *
812 **************************/
814 /* REACTION-FIELD ELECTROSTATICS */
815 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
816 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
818 /* Update potential sum for this i atom from the interaction with this j atom. */
819 velec = _mm_andnot_ps(dummy_mask,velec);
820 velecsum = _mm_add_ps(velecsum,velec);
824 fscal = _mm_andnot_ps(dummy_mask,fscal);
826 /* Update vectorial force */
827 fix2 = _mm_macc_ps(dx23,fscal,fix2);
828 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
829 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
831 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
832 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
833 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
835 /**************************
836 * CALCULATE INTERACTIONS *
837 **************************/
839 /* REACTION-FIELD ELECTROSTATICS */
840 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
841 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
843 /* Update potential sum for this i atom from the interaction with this j atom. */
844 velec = _mm_andnot_ps(dummy_mask,velec);
845 velecsum = _mm_add_ps(velecsum,velec);
849 fscal = _mm_andnot_ps(dummy_mask,fscal);
851 /* Update vectorial force */
852 fix3 = _mm_macc_ps(dx31,fscal,fix3);
853 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
854 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
856 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
857 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
858 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
860 /**************************
861 * CALCULATE INTERACTIONS *
862 **************************/
864 /* REACTION-FIELD ELECTROSTATICS */
865 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
866 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
868 /* Update potential sum for this i atom from the interaction with this j atom. */
869 velec = _mm_andnot_ps(dummy_mask,velec);
870 velecsum = _mm_add_ps(velecsum,velec);
874 fscal = _mm_andnot_ps(dummy_mask,fscal);
876 /* Update vectorial force */
877 fix3 = _mm_macc_ps(dx32,fscal,fix3);
878 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
879 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
881 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
882 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
883 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
885 /**************************
886 * CALCULATE INTERACTIONS *
887 **************************/
889 /* REACTION-FIELD ELECTROSTATICS */
890 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
891 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
893 /* Update potential sum for this i atom from the interaction with this j atom. */
894 velec = _mm_andnot_ps(dummy_mask,velec);
895 velecsum = _mm_add_ps(velecsum,velec);
899 fscal = _mm_andnot_ps(dummy_mask,fscal);
901 /* Update vectorial force */
902 fix3 = _mm_macc_ps(dx33,fscal,fix3);
903 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
904 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
906 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
907 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
908 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
910 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
911 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
912 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
913 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
915 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
916 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
917 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
919 /* Inner loop uses 353 flops */
922 /* End of innermost loop */
924 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
925 f+i_coord_offset,fshift+i_shift_offset);
928 /* Update potential energies */
929 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
930 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
932 /* Increment number of inner iterations */
933 inneriter += j_index_end - j_index_start;
935 /* Outer loop uses 26 flops */
938 /* Increment number of outer iterations */
941 /* Update outer/inner flops */
943 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*353);
946 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_avx_128_fma_single
947 * Electrostatics interaction: ReactionField
948 * VdW interaction: LennardJones
949 * Geometry: Water4-Water4
950 * Calculate force/pot: Force
953 nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_avx_128_fma_single
954 (t_nblist * gmx_restrict nlist,
955 rvec * gmx_restrict xx,
956 rvec * gmx_restrict ff,
957 t_forcerec * gmx_restrict fr,
958 t_mdatoms * gmx_restrict mdatoms,
959 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
960 t_nrnb * gmx_restrict nrnb)
962 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
963 * just 0 for non-waters.
964 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
965 * jnr indices corresponding to data put in the four positions in the SIMD register.
967 int i_shift_offset,i_coord_offset,outeriter,inneriter;
968 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
969 int jnrA,jnrB,jnrC,jnrD;
970 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
971 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
972 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
974 real *shiftvec,*fshift,*x,*f;
975 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
977 __m128 fscal,rcutoff,rcutoff2,jidxall;
979 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
981 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
983 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
985 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
986 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
987 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
988 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
989 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
990 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
991 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
992 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
993 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
994 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
995 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
996 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
997 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
998 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
999 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1000 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1001 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1002 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1003 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1004 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1007 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1010 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1011 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1012 __m128 dummy_mask,cutoff_mask;
1013 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1014 __m128 one = _mm_set1_ps(1.0);
1015 __m128 two = _mm_set1_ps(2.0);
1021 jindex = nlist->jindex;
1023 shiftidx = nlist->shift;
1025 shiftvec = fr->shift_vec[0];
1026 fshift = fr->fshift[0];
1027 facel = _mm_set1_ps(fr->epsfac);
1028 charge = mdatoms->chargeA;
1029 krf = _mm_set1_ps(fr->ic->k_rf);
1030 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1031 crf = _mm_set1_ps(fr->ic->c_rf);
1032 nvdwtype = fr->ntype;
1033 vdwparam = fr->nbfp;
1034 vdwtype = mdatoms->typeA;
1036 /* Setup water-specific parameters */
1037 inr = nlist->iinr[0];
1038 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1039 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1040 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1041 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1043 jq1 = _mm_set1_ps(charge[inr+1]);
1044 jq2 = _mm_set1_ps(charge[inr+2]);
1045 jq3 = _mm_set1_ps(charge[inr+3]);
1046 vdwjidx0A = 2*vdwtype[inr+0];
1047 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1048 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1049 qq11 = _mm_mul_ps(iq1,jq1);
1050 qq12 = _mm_mul_ps(iq1,jq2);
1051 qq13 = _mm_mul_ps(iq1,jq3);
1052 qq21 = _mm_mul_ps(iq2,jq1);
1053 qq22 = _mm_mul_ps(iq2,jq2);
1054 qq23 = _mm_mul_ps(iq2,jq3);
1055 qq31 = _mm_mul_ps(iq3,jq1);
1056 qq32 = _mm_mul_ps(iq3,jq2);
1057 qq33 = _mm_mul_ps(iq3,jq3);
1059 /* Avoid stupid compiler warnings */
1060 jnrA = jnrB = jnrC = jnrD = 0;
1061 j_coord_offsetA = 0;
1062 j_coord_offsetB = 0;
1063 j_coord_offsetC = 0;
1064 j_coord_offsetD = 0;
1069 for(iidx=0;iidx<4*DIM;iidx++)
1071 scratch[iidx] = 0.0;
1074 /* Start outer loop over neighborlists */
1075 for(iidx=0; iidx<nri; iidx++)
1077 /* Load shift vector for this list */
1078 i_shift_offset = DIM*shiftidx[iidx];
1080 /* Load limits for loop over neighbors */
1081 j_index_start = jindex[iidx];
1082 j_index_end = jindex[iidx+1];
1084 /* Get outer coordinate index */
1086 i_coord_offset = DIM*inr;
1088 /* Load i particle coords and add shift vector */
1089 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1090 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1092 fix0 = _mm_setzero_ps();
1093 fiy0 = _mm_setzero_ps();
1094 fiz0 = _mm_setzero_ps();
1095 fix1 = _mm_setzero_ps();
1096 fiy1 = _mm_setzero_ps();
1097 fiz1 = _mm_setzero_ps();
1098 fix2 = _mm_setzero_ps();
1099 fiy2 = _mm_setzero_ps();
1100 fiz2 = _mm_setzero_ps();
1101 fix3 = _mm_setzero_ps();
1102 fiy3 = _mm_setzero_ps();
1103 fiz3 = _mm_setzero_ps();
1105 /* Start inner kernel loop */
1106 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1109 /* Get j neighbor index, and coordinate index */
1111 jnrB = jjnr[jidx+1];
1112 jnrC = jjnr[jidx+2];
1113 jnrD = jjnr[jidx+3];
1114 j_coord_offsetA = DIM*jnrA;
1115 j_coord_offsetB = DIM*jnrB;
1116 j_coord_offsetC = DIM*jnrC;
1117 j_coord_offsetD = DIM*jnrD;
1119 /* load j atom coordinates */
1120 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1121 x+j_coord_offsetC,x+j_coord_offsetD,
1122 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1123 &jy2,&jz2,&jx3,&jy3,&jz3);
1125 /* Calculate displacement vector */
1126 dx00 = _mm_sub_ps(ix0,jx0);
1127 dy00 = _mm_sub_ps(iy0,jy0);
1128 dz00 = _mm_sub_ps(iz0,jz0);
1129 dx11 = _mm_sub_ps(ix1,jx1);
1130 dy11 = _mm_sub_ps(iy1,jy1);
1131 dz11 = _mm_sub_ps(iz1,jz1);
1132 dx12 = _mm_sub_ps(ix1,jx2);
1133 dy12 = _mm_sub_ps(iy1,jy2);
1134 dz12 = _mm_sub_ps(iz1,jz2);
1135 dx13 = _mm_sub_ps(ix1,jx3);
1136 dy13 = _mm_sub_ps(iy1,jy3);
1137 dz13 = _mm_sub_ps(iz1,jz3);
1138 dx21 = _mm_sub_ps(ix2,jx1);
1139 dy21 = _mm_sub_ps(iy2,jy1);
1140 dz21 = _mm_sub_ps(iz2,jz1);
1141 dx22 = _mm_sub_ps(ix2,jx2);
1142 dy22 = _mm_sub_ps(iy2,jy2);
1143 dz22 = _mm_sub_ps(iz2,jz2);
1144 dx23 = _mm_sub_ps(ix2,jx3);
1145 dy23 = _mm_sub_ps(iy2,jy3);
1146 dz23 = _mm_sub_ps(iz2,jz3);
1147 dx31 = _mm_sub_ps(ix3,jx1);
1148 dy31 = _mm_sub_ps(iy3,jy1);
1149 dz31 = _mm_sub_ps(iz3,jz1);
1150 dx32 = _mm_sub_ps(ix3,jx2);
1151 dy32 = _mm_sub_ps(iy3,jy2);
1152 dz32 = _mm_sub_ps(iz3,jz2);
1153 dx33 = _mm_sub_ps(ix3,jx3);
1154 dy33 = _mm_sub_ps(iy3,jy3);
1155 dz33 = _mm_sub_ps(iz3,jz3);
1157 /* Calculate squared distance and things based on it */
1158 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1159 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1160 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1161 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1162 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1163 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1164 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1165 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1166 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1167 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1169 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1170 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1171 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1172 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1173 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1174 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1175 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1176 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1177 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1179 rinvsq00 = gmx_mm_inv_ps(rsq00);
1180 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1181 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1182 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1183 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1184 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1185 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1186 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1187 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1188 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1190 fjx0 = _mm_setzero_ps();
1191 fjy0 = _mm_setzero_ps();
1192 fjz0 = _mm_setzero_ps();
1193 fjx1 = _mm_setzero_ps();
1194 fjy1 = _mm_setzero_ps();
1195 fjz1 = _mm_setzero_ps();
1196 fjx2 = _mm_setzero_ps();
1197 fjy2 = _mm_setzero_ps();
1198 fjz2 = _mm_setzero_ps();
1199 fjx3 = _mm_setzero_ps();
1200 fjy3 = _mm_setzero_ps();
1201 fjz3 = _mm_setzero_ps();
1203 /**************************
1204 * CALCULATE INTERACTIONS *
1205 **************************/
1207 /* LENNARD-JONES DISPERSION/REPULSION */
1209 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1210 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1214 /* Update vectorial force */
1215 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1216 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1217 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1219 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1220 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1221 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1223 /**************************
1224 * CALCULATE INTERACTIONS *
1225 **************************/
1227 /* REACTION-FIELD ELECTROSTATICS */
1228 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1232 /* Update vectorial force */
1233 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1234 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1235 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1237 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1238 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1239 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1241 /**************************
1242 * CALCULATE INTERACTIONS *
1243 **************************/
1245 /* REACTION-FIELD ELECTROSTATICS */
1246 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1250 /* Update vectorial force */
1251 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1252 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1253 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1255 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1256 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1257 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1259 /**************************
1260 * CALCULATE INTERACTIONS *
1261 **************************/
1263 /* REACTION-FIELD ELECTROSTATICS */
1264 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1268 /* Update vectorial force */
1269 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1270 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1271 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1273 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1274 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1275 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1277 /**************************
1278 * CALCULATE INTERACTIONS *
1279 **************************/
1281 /* REACTION-FIELD ELECTROSTATICS */
1282 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1286 /* Update vectorial force */
1287 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1288 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1289 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1291 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1292 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1293 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1295 /**************************
1296 * CALCULATE INTERACTIONS *
1297 **************************/
1299 /* REACTION-FIELD ELECTROSTATICS */
1300 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1304 /* Update vectorial force */
1305 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1306 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1307 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1309 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1310 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1311 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1313 /**************************
1314 * CALCULATE INTERACTIONS *
1315 **************************/
1317 /* REACTION-FIELD ELECTROSTATICS */
1318 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1322 /* Update vectorial force */
1323 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1324 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1325 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1327 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1328 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1329 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1331 /**************************
1332 * CALCULATE INTERACTIONS *
1333 **************************/
1335 /* REACTION-FIELD ELECTROSTATICS */
1336 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1340 /* Update vectorial force */
1341 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1342 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1343 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1345 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1346 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1347 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1349 /**************************
1350 * CALCULATE INTERACTIONS *
1351 **************************/
1353 /* REACTION-FIELD ELECTROSTATICS */
1354 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1358 /* Update vectorial force */
1359 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1360 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1361 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1363 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1364 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1365 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1367 /**************************
1368 * CALCULATE INTERACTIONS *
1369 **************************/
1371 /* REACTION-FIELD ELECTROSTATICS */
1372 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1376 /* Update vectorial force */
1377 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1378 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1379 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1381 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1382 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1383 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1385 fjptrA = f+j_coord_offsetA;
1386 fjptrB = f+j_coord_offsetB;
1387 fjptrC = f+j_coord_offsetC;
1388 fjptrD = f+j_coord_offsetD;
1390 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1391 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1392 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1394 /* Inner loop uses 303 flops */
1397 if(jidx<j_index_end)
1400 /* Get j neighbor index, and coordinate index */
1401 jnrlistA = jjnr[jidx];
1402 jnrlistB = jjnr[jidx+1];
1403 jnrlistC = jjnr[jidx+2];
1404 jnrlistD = jjnr[jidx+3];
1405 /* Sign of each element will be negative for non-real atoms.
1406 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1407 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1409 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1410 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1411 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1412 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1413 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1414 j_coord_offsetA = DIM*jnrA;
1415 j_coord_offsetB = DIM*jnrB;
1416 j_coord_offsetC = DIM*jnrC;
1417 j_coord_offsetD = DIM*jnrD;
1419 /* load j atom coordinates */
1420 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1421 x+j_coord_offsetC,x+j_coord_offsetD,
1422 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1423 &jy2,&jz2,&jx3,&jy3,&jz3);
1425 /* Calculate displacement vector */
1426 dx00 = _mm_sub_ps(ix0,jx0);
1427 dy00 = _mm_sub_ps(iy0,jy0);
1428 dz00 = _mm_sub_ps(iz0,jz0);
1429 dx11 = _mm_sub_ps(ix1,jx1);
1430 dy11 = _mm_sub_ps(iy1,jy1);
1431 dz11 = _mm_sub_ps(iz1,jz1);
1432 dx12 = _mm_sub_ps(ix1,jx2);
1433 dy12 = _mm_sub_ps(iy1,jy2);
1434 dz12 = _mm_sub_ps(iz1,jz2);
1435 dx13 = _mm_sub_ps(ix1,jx3);
1436 dy13 = _mm_sub_ps(iy1,jy3);
1437 dz13 = _mm_sub_ps(iz1,jz3);
1438 dx21 = _mm_sub_ps(ix2,jx1);
1439 dy21 = _mm_sub_ps(iy2,jy1);
1440 dz21 = _mm_sub_ps(iz2,jz1);
1441 dx22 = _mm_sub_ps(ix2,jx2);
1442 dy22 = _mm_sub_ps(iy2,jy2);
1443 dz22 = _mm_sub_ps(iz2,jz2);
1444 dx23 = _mm_sub_ps(ix2,jx3);
1445 dy23 = _mm_sub_ps(iy2,jy3);
1446 dz23 = _mm_sub_ps(iz2,jz3);
1447 dx31 = _mm_sub_ps(ix3,jx1);
1448 dy31 = _mm_sub_ps(iy3,jy1);
1449 dz31 = _mm_sub_ps(iz3,jz1);
1450 dx32 = _mm_sub_ps(ix3,jx2);
1451 dy32 = _mm_sub_ps(iy3,jy2);
1452 dz32 = _mm_sub_ps(iz3,jz2);
1453 dx33 = _mm_sub_ps(ix3,jx3);
1454 dy33 = _mm_sub_ps(iy3,jy3);
1455 dz33 = _mm_sub_ps(iz3,jz3);
1457 /* Calculate squared distance and things based on it */
1458 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1459 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1460 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1461 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1462 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1463 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1464 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1465 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1466 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1467 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1469 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1470 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1471 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1472 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1473 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1474 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1475 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1476 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1477 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1479 rinvsq00 = gmx_mm_inv_ps(rsq00);
1480 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1481 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1482 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1483 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1484 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1485 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1486 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1487 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1488 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1490 fjx0 = _mm_setzero_ps();
1491 fjy0 = _mm_setzero_ps();
1492 fjz0 = _mm_setzero_ps();
1493 fjx1 = _mm_setzero_ps();
1494 fjy1 = _mm_setzero_ps();
1495 fjz1 = _mm_setzero_ps();
1496 fjx2 = _mm_setzero_ps();
1497 fjy2 = _mm_setzero_ps();
1498 fjz2 = _mm_setzero_ps();
1499 fjx3 = _mm_setzero_ps();
1500 fjy3 = _mm_setzero_ps();
1501 fjz3 = _mm_setzero_ps();
1503 /**************************
1504 * CALCULATE INTERACTIONS *
1505 **************************/
1507 /* LENNARD-JONES DISPERSION/REPULSION */
1509 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1510 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1514 fscal = _mm_andnot_ps(dummy_mask,fscal);
1516 /* Update vectorial force */
1517 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1518 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1519 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1521 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1522 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1523 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1525 /**************************
1526 * CALCULATE INTERACTIONS *
1527 **************************/
1529 /* REACTION-FIELD ELECTROSTATICS */
1530 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1534 fscal = _mm_andnot_ps(dummy_mask,fscal);
1536 /* Update vectorial force */
1537 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1538 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1539 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1541 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1542 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1543 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1545 /**************************
1546 * CALCULATE INTERACTIONS *
1547 **************************/
1549 /* REACTION-FIELD ELECTROSTATICS */
1550 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1554 fscal = _mm_andnot_ps(dummy_mask,fscal);
1556 /* Update vectorial force */
1557 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1558 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1559 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1561 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1562 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1563 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1565 /**************************
1566 * CALCULATE INTERACTIONS *
1567 **************************/
1569 /* REACTION-FIELD ELECTROSTATICS */
1570 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1574 fscal = _mm_andnot_ps(dummy_mask,fscal);
1576 /* Update vectorial force */
1577 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1578 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1579 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1581 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1582 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1583 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1585 /**************************
1586 * CALCULATE INTERACTIONS *
1587 **************************/
1589 /* REACTION-FIELD ELECTROSTATICS */
1590 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1594 fscal = _mm_andnot_ps(dummy_mask,fscal);
1596 /* Update vectorial force */
1597 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1598 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1599 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1601 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1602 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1603 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1605 /**************************
1606 * CALCULATE INTERACTIONS *
1607 **************************/
1609 /* REACTION-FIELD ELECTROSTATICS */
1610 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1614 fscal = _mm_andnot_ps(dummy_mask,fscal);
1616 /* Update vectorial force */
1617 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1618 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1619 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1621 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1622 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1623 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1625 /**************************
1626 * CALCULATE INTERACTIONS *
1627 **************************/
1629 /* REACTION-FIELD ELECTROSTATICS */
1630 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1634 fscal = _mm_andnot_ps(dummy_mask,fscal);
1636 /* Update vectorial force */
1637 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1638 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1639 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1641 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1642 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1643 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1645 /**************************
1646 * CALCULATE INTERACTIONS *
1647 **************************/
1649 /* REACTION-FIELD ELECTROSTATICS */
1650 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1654 fscal = _mm_andnot_ps(dummy_mask,fscal);
1656 /* Update vectorial force */
1657 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1658 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1659 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1661 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1662 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1663 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1665 /**************************
1666 * CALCULATE INTERACTIONS *
1667 **************************/
1669 /* REACTION-FIELD ELECTROSTATICS */
1670 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1674 fscal = _mm_andnot_ps(dummy_mask,fscal);
1676 /* Update vectorial force */
1677 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1678 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1679 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1681 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1682 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1683 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1685 /**************************
1686 * CALCULATE INTERACTIONS *
1687 **************************/
1689 /* REACTION-FIELD ELECTROSTATICS */
1690 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1694 fscal = _mm_andnot_ps(dummy_mask,fscal);
1696 /* Update vectorial force */
1697 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1698 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1699 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1701 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1702 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1703 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1705 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1706 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1707 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1708 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1710 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1711 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1712 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1714 /* Inner loop uses 303 flops */
1717 /* End of innermost loop */
1719 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1720 f+i_coord_offset,fshift+i_shift_offset);
1722 /* Increment number of inner iterations */
1723 inneriter += j_index_end - j_index_start;
1725 /* Outer loop uses 24 flops */
1728 /* Increment number of outer iterations */
1731 /* Update outer/inner flops */
1733 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);