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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_avx_128_fma_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_avx_128_fma_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
94 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
95 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
96 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
97 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
98 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
99 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
100 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
101 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
102 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
103 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
104 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
105 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
106 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
107 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
108 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
109 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
112 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
115 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
116 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
117 __m128 dummy_mask,cutoff_mask;
118 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
119 __m128 one = _mm_set1_ps(1.0);
120 __m128 two = _mm_set1_ps(2.0);
126 jindex = nlist->jindex;
128 shiftidx = nlist->shift;
130 shiftvec = fr->shift_vec[0];
131 fshift = fr->fshift[0];
132 facel = _mm_set1_ps(fr->epsfac);
133 charge = mdatoms->chargeA;
134 krf = _mm_set1_ps(fr->ic->k_rf);
135 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
136 crf = _mm_set1_ps(fr->ic->c_rf);
137 nvdwtype = fr->ntype;
139 vdwtype = mdatoms->typeA;
141 /* Setup water-specific parameters */
142 inr = nlist->iinr[0];
143 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
144 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
145 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
146 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
148 jq1 = _mm_set1_ps(charge[inr+1]);
149 jq2 = _mm_set1_ps(charge[inr+2]);
150 jq3 = _mm_set1_ps(charge[inr+3]);
151 vdwjidx0A = 2*vdwtype[inr+0];
152 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
153 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
154 qq11 = _mm_mul_ps(iq1,jq1);
155 qq12 = _mm_mul_ps(iq1,jq2);
156 qq13 = _mm_mul_ps(iq1,jq3);
157 qq21 = _mm_mul_ps(iq2,jq1);
158 qq22 = _mm_mul_ps(iq2,jq2);
159 qq23 = _mm_mul_ps(iq2,jq3);
160 qq31 = _mm_mul_ps(iq3,jq1);
161 qq32 = _mm_mul_ps(iq3,jq2);
162 qq33 = _mm_mul_ps(iq3,jq3);
164 /* Avoid stupid compiler warnings */
165 jnrA = jnrB = jnrC = jnrD = 0;
174 for(iidx=0;iidx<4*DIM;iidx++)
179 /* Start outer loop over neighborlists */
180 for(iidx=0; iidx<nri; iidx++)
182 /* Load shift vector for this list */
183 i_shift_offset = DIM*shiftidx[iidx];
185 /* Load limits for loop over neighbors */
186 j_index_start = jindex[iidx];
187 j_index_end = jindex[iidx+1];
189 /* Get outer coordinate index */
191 i_coord_offset = DIM*inr;
193 /* Load i particle coords and add shift vector */
194 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
195 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
197 fix0 = _mm_setzero_ps();
198 fiy0 = _mm_setzero_ps();
199 fiz0 = _mm_setzero_ps();
200 fix1 = _mm_setzero_ps();
201 fiy1 = _mm_setzero_ps();
202 fiz1 = _mm_setzero_ps();
203 fix2 = _mm_setzero_ps();
204 fiy2 = _mm_setzero_ps();
205 fiz2 = _mm_setzero_ps();
206 fix3 = _mm_setzero_ps();
207 fiy3 = _mm_setzero_ps();
208 fiz3 = _mm_setzero_ps();
210 /* Reset potential sums */
211 velecsum = _mm_setzero_ps();
212 vvdwsum = _mm_setzero_ps();
214 /* Start inner kernel loop */
215 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
218 /* Get j neighbor index, and coordinate index */
223 j_coord_offsetA = DIM*jnrA;
224 j_coord_offsetB = DIM*jnrB;
225 j_coord_offsetC = DIM*jnrC;
226 j_coord_offsetD = DIM*jnrD;
228 /* load j atom coordinates */
229 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
230 x+j_coord_offsetC,x+j_coord_offsetD,
231 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
232 &jy2,&jz2,&jx3,&jy3,&jz3);
234 /* Calculate displacement vector */
235 dx00 = _mm_sub_ps(ix0,jx0);
236 dy00 = _mm_sub_ps(iy0,jy0);
237 dz00 = _mm_sub_ps(iz0,jz0);
238 dx11 = _mm_sub_ps(ix1,jx1);
239 dy11 = _mm_sub_ps(iy1,jy1);
240 dz11 = _mm_sub_ps(iz1,jz1);
241 dx12 = _mm_sub_ps(ix1,jx2);
242 dy12 = _mm_sub_ps(iy1,jy2);
243 dz12 = _mm_sub_ps(iz1,jz2);
244 dx13 = _mm_sub_ps(ix1,jx3);
245 dy13 = _mm_sub_ps(iy1,jy3);
246 dz13 = _mm_sub_ps(iz1,jz3);
247 dx21 = _mm_sub_ps(ix2,jx1);
248 dy21 = _mm_sub_ps(iy2,jy1);
249 dz21 = _mm_sub_ps(iz2,jz1);
250 dx22 = _mm_sub_ps(ix2,jx2);
251 dy22 = _mm_sub_ps(iy2,jy2);
252 dz22 = _mm_sub_ps(iz2,jz2);
253 dx23 = _mm_sub_ps(ix2,jx3);
254 dy23 = _mm_sub_ps(iy2,jy3);
255 dz23 = _mm_sub_ps(iz2,jz3);
256 dx31 = _mm_sub_ps(ix3,jx1);
257 dy31 = _mm_sub_ps(iy3,jy1);
258 dz31 = _mm_sub_ps(iz3,jz1);
259 dx32 = _mm_sub_ps(ix3,jx2);
260 dy32 = _mm_sub_ps(iy3,jy2);
261 dz32 = _mm_sub_ps(iz3,jz2);
262 dx33 = _mm_sub_ps(ix3,jx3);
263 dy33 = _mm_sub_ps(iy3,jy3);
264 dz33 = _mm_sub_ps(iz3,jz3);
266 /* Calculate squared distance and things based on it */
267 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
268 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
269 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
270 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
271 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
272 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
273 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
274 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
275 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
276 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
278 rinv11 = gmx_mm_invsqrt_ps(rsq11);
279 rinv12 = gmx_mm_invsqrt_ps(rsq12);
280 rinv13 = gmx_mm_invsqrt_ps(rsq13);
281 rinv21 = gmx_mm_invsqrt_ps(rsq21);
282 rinv22 = gmx_mm_invsqrt_ps(rsq22);
283 rinv23 = gmx_mm_invsqrt_ps(rsq23);
284 rinv31 = gmx_mm_invsqrt_ps(rsq31);
285 rinv32 = gmx_mm_invsqrt_ps(rsq32);
286 rinv33 = gmx_mm_invsqrt_ps(rsq33);
288 rinvsq00 = gmx_mm_inv_ps(rsq00);
289 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
290 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
291 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
292 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
293 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
294 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
295 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
296 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
297 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
299 fjx0 = _mm_setzero_ps();
300 fjy0 = _mm_setzero_ps();
301 fjz0 = _mm_setzero_ps();
302 fjx1 = _mm_setzero_ps();
303 fjy1 = _mm_setzero_ps();
304 fjz1 = _mm_setzero_ps();
305 fjx2 = _mm_setzero_ps();
306 fjy2 = _mm_setzero_ps();
307 fjz2 = _mm_setzero_ps();
308 fjx3 = _mm_setzero_ps();
309 fjy3 = _mm_setzero_ps();
310 fjz3 = _mm_setzero_ps();
312 /**************************
313 * CALCULATE INTERACTIONS *
314 **************************/
316 /* LENNARD-JONES DISPERSION/REPULSION */
318 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
319 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
320 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
321 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
322 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
324 /* Update potential sum for this i atom from the interaction with this j atom. */
325 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
329 /* Update vectorial force */
330 fix0 = _mm_macc_ps(dx00,fscal,fix0);
331 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
332 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
334 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
335 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
336 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
338 /**************************
339 * CALCULATE INTERACTIONS *
340 **************************/
342 /* REACTION-FIELD ELECTROSTATICS */
343 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
344 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
346 /* Update potential sum for this i atom from the interaction with this j atom. */
347 velecsum = _mm_add_ps(velecsum,velec);
351 /* Update vectorial force */
352 fix1 = _mm_macc_ps(dx11,fscal,fix1);
353 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
354 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
356 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
357 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
358 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
360 /**************************
361 * CALCULATE INTERACTIONS *
362 **************************/
364 /* REACTION-FIELD ELECTROSTATICS */
365 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
366 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
368 /* Update potential sum for this i atom from the interaction with this j atom. */
369 velecsum = _mm_add_ps(velecsum,velec);
373 /* Update vectorial force */
374 fix1 = _mm_macc_ps(dx12,fscal,fix1);
375 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
376 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
378 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
379 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
380 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
382 /**************************
383 * CALCULATE INTERACTIONS *
384 **************************/
386 /* REACTION-FIELD ELECTROSTATICS */
387 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
388 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
390 /* Update potential sum for this i atom from the interaction with this j atom. */
391 velecsum = _mm_add_ps(velecsum,velec);
395 /* Update vectorial force */
396 fix1 = _mm_macc_ps(dx13,fscal,fix1);
397 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
398 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
400 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
401 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
402 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
404 /**************************
405 * CALCULATE INTERACTIONS *
406 **************************/
408 /* REACTION-FIELD ELECTROSTATICS */
409 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
410 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
412 /* Update potential sum for this i atom from the interaction with this j atom. */
413 velecsum = _mm_add_ps(velecsum,velec);
417 /* Update vectorial force */
418 fix2 = _mm_macc_ps(dx21,fscal,fix2);
419 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
420 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
422 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
423 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
424 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
426 /**************************
427 * CALCULATE INTERACTIONS *
428 **************************/
430 /* REACTION-FIELD ELECTROSTATICS */
431 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
432 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
434 /* Update potential sum for this i atom from the interaction with this j atom. */
435 velecsum = _mm_add_ps(velecsum,velec);
439 /* Update vectorial force */
440 fix2 = _mm_macc_ps(dx22,fscal,fix2);
441 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
442 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
444 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
445 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
446 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
448 /**************************
449 * CALCULATE INTERACTIONS *
450 **************************/
452 /* REACTION-FIELD ELECTROSTATICS */
453 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
454 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
456 /* Update potential sum for this i atom from the interaction with this j atom. */
457 velecsum = _mm_add_ps(velecsum,velec);
461 /* Update vectorial force */
462 fix2 = _mm_macc_ps(dx23,fscal,fix2);
463 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
464 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
466 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
467 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
468 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
470 /**************************
471 * CALCULATE INTERACTIONS *
472 **************************/
474 /* REACTION-FIELD ELECTROSTATICS */
475 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
476 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
478 /* Update potential sum for this i atom from the interaction with this j atom. */
479 velecsum = _mm_add_ps(velecsum,velec);
483 /* Update vectorial force */
484 fix3 = _mm_macc_ps(dx31,fscal,fix3);
485 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
486 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
488 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
489 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
490 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
492 /**************************
493 * CALCULATE INTERACTIONS *
494 **************************/
496 /* REACTION-FIELD ELECTROSTATICS */
497 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
498 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
500 /* Update potential sum for this i atom from the interaction with this j atom. */
501 velecsum = _mm_add_ps(velecsum,velec);
505 /* Update vectorial force */
506 fix3 = _mm_macc_ps(dx32,fscal,fix3);
507 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
508 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
510 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
511 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
512 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
514 /**************************
515 * CALCULATE INTERACTIONS *
516 **************************/
518 /* REACTION-FIELD ELECTROSTATICS */
519 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
520 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
522 /* Update potential sum for this i atom from the interaction with this j atom. */
523 velecsum = _mm_add_ps(velecsum,velec);
527 /* Update vectorial force */
528 fix3 = _mm_macc_ps(dx33,fscal,fix3);
529 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
530 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
532 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
533 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
534 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
536 fjptrA = f+j_coord_offsetA;
537 fjptrB = f+j_coord_offsetB;
538 fjptrC = f+j_coord_offsetC;
539 fjptrD = f+j_coord_offsetD;
541 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
542 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
543 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
545 /* Inner loop uses 353 flops */
551 /* Get j neighbor index, and coordinate index */
552 jnrlistA = jjnr[jidx];
553 jnrlistB = jjnr[jidx+1];
554 jnrlistC = jjnr[jidx+2];
555 jnrlistD = jjnr[jidx+3];
556 /* Sign of each element will be negative for non-real atoms.
557 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
558 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
560 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
561 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
562 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
563 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
564 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
565 j_coord_offsetA = DIM*jnrA;
566 j_coord_offsetB = DIM*jnrB;
567 j_coord_offsetC = DIM*jnrC;
568 j_coord_offsetD = DIM*jnrD;
570 /* load j atom coordinates */
571 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
572 x+j_coord_offsetC,x+j_coord_offsetD,
573 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
574 &jy2,&jz2,&jx3,&jy3,&jz3);
576 /* Calculate displacement vector */
577 dx00 = _mm_sub_ps(ix0,jx0);
578 dy00 = _mm_sub_ps(iy0,jy0);
579 dz00 = _mm_sub_ps(iz0,jz0);
580 dx11 = _mm_sub_ps(ix1,jx1);
581 dy11 = _mm_sub_ps(iy1,jy1);
582 dz11 = _mm_sub_ps(iz1,jz1);
583 dx12 = _mm_sub_ps(ix1,jx2);
584 dy12 = _mm_sub_ps(iy1,jy2);
585 dz12 = _mm_sub_ps(iz1,jz2);
586 dx13 = _mm_sub_ps(ix1,jx3);
587 dy13 = _mm_sub_ps(iy1,jy3);
588 dz13 = _mm_sub_ps(iz1,jz3);
589 dx21 = _mm_sub_ps(ix2,jx1);
590 dy21 = _mm_sub_ps(iy2,jy1);
591 dz21 = _mm_sub_ps(iz2,jz1);
592 dx22 = _mm_sub_ps(ix2,jx2);
593 dy22 = _mm_sub_ps(iy2,jy2);
594 dz22 = _mm_sub_ps(iz2,jz2);
595 dx23 = _mm_sub_ps(ix2,jx3);
596 dy23 = _mm_sub_ps(iy2,jy3);
597 dz23 = _mm_sub_ps(iz2,jz3);
598 dx31 = _mm_sub_ps(ix3,jx1);
599 dy31 = _mm_sub_ps(iy3,jy1);
600 dz31 = _mm_sub_ps(iz3,jz1);
601 dx32 = _mm_sub_ps(ix3,jx2);
602 dy32 = _mm_sub_ps(iy3,jy2);
603 dz32 = _mm_sub_ps(iz3,jz2);
604 dx33 = _mm_sub_ps(ix3,jx3);
605 dy33 = _mm_sub_ps(iy3,jy3);
606 dz33 = _mm_sub_ps(iz3,jz3);
608 /* Calculate squared distance and things based on it */
609 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
610 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
611 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
612 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
613 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
614 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
615 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
616 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
617 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
618 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
620 rinv11 = gmx_mm_invsqrt_ps(rsq11);
621 rinv12 = gmx_mm_invsqrt_ps(rsq12);
622 rinv13 = gmx_mm_invsqrt_ps(rsq13);
623 rinv21 = gmx_mm_invsqrt_ps(rsq21);
624 rinv22 = gmx_mm_invsqrt_ps(rsq22);
625 rinv23 = gmx_mm_invsqrt_ps(rsq23);
626 rinv31 = gmx_mm_invsqrt_ps(rsq31);
627 rinv32 = gmx_mm_invsqrt_ps(rsq32);
628 rinv33 = gmx_mm_invsqrt_ps(rsq33);
630 rinvsq00 = gmx_mm_inv_ps(rsq00);
631 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
632 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
633 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
634 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
635 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
636 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
637 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
638 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
639 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
641 fjx0 = _mm_setzero_ps();
642 fjy0 = _mm_setzero_ps();
643 fjz0 = _mm_setzero_ps();
644 fjx1 = _mm_setzero_ps();
645 fjy1 = _mm_setzero_ps();
646 fjz1 = _mm_setzero_ps();
647 fjx2 = _mm_setzero_ps();
648 fjy2 = _mm_setzero_ps();
649 fjz2 = _mm_setzero_ps();
650 fjx3 = _mm_setzero_ps();
651 fjy3 = _mm_setzero_ps();
652 fjz3 = _mm_setzero_ps();
654 /**************************
655 * CALCULATE INTERACTIONS *
656 **************************/
658 /* LENNARD-JONES DISPERSION/REPULSION */
660 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
661 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
662 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
663 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
664 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
666 /* Update potential sum for this i atom from the interaction with this j atom. */
667 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
668 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
672 fscal = _mm_andnot_ps(dummy_mask,fscal);
674 /* Update vectorial force */
675 fix0 = _mm_macc_ps(dx00,fscal,fix0);
676 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
677 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
679 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
680 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
681 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
683 /**************************
684 * CALCULATE INTERACTIONS *
685 **************************/
687 /* REACTION-FIELD ELECTROSTATICS */
688 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
689 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
691 /* Update potential sum for this i atom from the interaction with this j atom. */
692 velec = _mm_andnot_ps(dummy_mask,velec);
693 velecsum = _mm_add_ps(velecsum,velec);
697 fscal = _mm_andnot_ps(dummy_mask,fscal);
699 /* Update vectorial force */
700 fix1 = _mm_macc_ps(dx11,fscal,fix1);
701 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
702 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
704 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
705 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
706 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
708 /**************************
709 * CALCULATE INTERACTIONS *
710 **************************/
712 /* REACTION-FIELD ELECTROSTATICS */
713 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
714 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
716 /* Update potential sum for this i atom from the interaction with this j atom. */
717 velec = _mm_andnot_ps(dummy_mask,velec);
718 velecsum = _mm_add_ps(velecsum,velec);
722 fscal = _mm_andnot_ps(dummy_mask,fscal);
724 /* Update vectorial force */
725 fix1 = _mm_macc_ps(dx12,fscal,fix1);
726 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
727 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
729 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
730 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
731 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
733 /**************************
734 * CALCULATE INTERACTIONS *
735 **************************/
737 /* REACTION-FIELD ELECTROSTATICS */
738 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
739 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
741 /* Update potential sum for this i atom from the interaction with this j atom. */
742 velec = _mm_andnot_ps(dummy_mask,velec);
743 velecsum = _mm_add_ps(velecsum,velec);
747 fscal = _mm_andnot_ps(dummy_mask,fscal);
749 /* Update vectorial force */
750 fix1 = _mm_macc_ps(dx13,fscal,fix1);
751 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
752 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
754 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
755 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
756 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
758 /**************************
759 * CALCULATE INTERACTIONS *
760 **************************/
762 /* REACTION-FIELD ELECTROSTATICS */
763 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
764 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
766 /* Update potential sum for this i atom from the interaction with this j atom. */
767 velec = _mm_andnot_ps(dummy_mask,velec);
768 velecsum = _mm_add_ps(velecsum,velec);
772 fscal = _mm_andnot_ps(dummy_mask,fscal);
774 /* Update vectorial force */
775 fix2 = _mm_macc_ps(dx21,fscal,fix2);
776 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
777 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
779 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
780 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
781 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
783 /**************************
784 * CALCULATE INTERACTIONS *
785 **************************/
787 /* REACTION-FIELD ELECTROSTATICS */
788 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
789 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
791 /* Update potential sum for this i atom from the interaction with this j atom. */
792 velec = _mm_andnot_ps(dummy_mask,velec);
793 velecsum = _mm_add_ps(velecsum,velec);
797 fscal = _mm_andnot_ps(dummy_mask,fscal);
799 /* Update vectorial force */
800 fix2 = _mm_macc_ps(dx22,fscal,fix2);
801 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
802 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
804 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
805 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
806 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
808 /**************************
809 * CALCULATE INTERACTIONS *
810 **************************/
812 /* REACTION-FIELD ELECTROSTATICS */
813 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
814 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
816 /* Update potential sum for this i atom from the interaction with this j atom. */
817 velec = _mm_andnot_ps(dummy_mask,velec);
818 velecsum = _mm_add_ps(velecsum,velec);
822 fscal = _mm_andnot_ps(dummy_mask,fscal);
824 /* Update vectorial force */
825 fix2 = _mm_macc_ps(dx23,fscal,fix2);
826 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
827 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
829 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
830 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
831 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
833 /**************************
834 * CALCULATE INTERACTIONS *
835 **************************/
837 /* REACTION-FIELD ELECTROSTATICS */
838 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
839 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
841 /* Update potential sum for this i atom from the interaction with this j atom. */
842 velec = _mm_andnot_ps(dummy_mask,velec);
843 velecsum = _mm_add_ps(velecsum,velec);
847 fscal = _mm_andnot_ps(dummy_mask,fscal);
849 /* Update vectorial force */
850 fix3 = _mm_macc_ps(dx31,fscal,fix3);
851 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
852 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
854 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
855 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
856 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
858 /**************************
859 * CALCULATE INTERACTIONS *
860 **************************/
862 /* REACTION-FIELD ELECTROSTATICS */
863 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
864 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
866 /* Update potential sum for this i atom from the interaction with this j atom. */
867 velec = _mm_andnot_ps(dummy_mask,velec);
868 velecsum = _mm_add_ps(velecsum,velec);
872 fscal = _mm_andnot_ps(dummy_mask,fscal);
874 /* Update vectorial force */
875 fix3 = _mm_macc_ps(dx32,fscal,fix3);
876 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
877 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
879 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
880 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
881 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
883 /**************************
884 * CALCULATE INTERACTIONS *
885 **************************/
887 /* REACTION-FIELD ELECTROSTATICS */
888 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
889 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
891 /* Update potential sum for this i atom from the interaction with this j atom. */
892 velec = _mm_andnot_ps(dummy_mask,velec);
893 velecsum = _mm_add_ps(velecsum,velec);
897 fscal = _mm_andnot_ps(dummy_mask,fscal);
899 /* Update vectorial force */
900 fix3 = _mm_macc_ps(dx33,fscal,fix3);
901 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
902 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
904 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
905 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
906 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
908 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
909 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
910 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
911 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
913 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
914 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
915 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
917 /* Inner loop uses 353 flops */
920 /* End of innermost loop */
922 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
923 f+i_coord_offset,fshift+i_shift_offset);
926 /* Update potential energies */
927 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
928 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
930 /* Increment number of inner iterations */
931 inneriter += j_index_end - j_index_start;
933 /* Outer loop uses 26 flops */
936 /* Increment number of outer iterations */
939 /* Update outer/inner flops */
941 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*353);
944 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_avx_128_fma_single
945 * Electrostatics interaction: ReactionField
946 * VdW interaction: LennardJones
947 * Geometry: Water4-Water4
948 * Calculate force/pot: Force
951 nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_avx_128_fma_single
952 (t_nblist * gmx_restrict nlist,
953 rvec * gmx_restrict xx,
954 rvec * gmx_restrict ff,
955 t_forcerec * gmx_restrict fr,
956 t_mdatoms * gmx_restrict mdatoms,
957 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
958 t_nrnb * gmx_restrict nrnb)
960 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
961 * just 0 for non-waters.
962 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
963 * jnr indices corresponding to data put in the four positions in the SIMD register.
965 int i_shift_offset,i_coord_offset,outeriter,inneriter;
966 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
967 int jnrA,jnrB,jnrC,jnrD;
968 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
969 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
970 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
972 real *shiftvec,*fshift,*x,*f;
973 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
975 __m128 fscal,rcutoff,rcutoff2,jidxall;
977 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
979 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
981 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
983 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
984 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
985 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
986 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
987 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
988 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
989 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
990 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
991 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
992 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
993 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
994 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
995 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
996 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
997 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
998 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
999 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1000 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1001 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1002 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1005 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1008 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1009 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1010 __m128 dummy_mask,cutoff_mask;
1011 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1012 __m128 one = _mm_set1_ps(1.0);
1013 __m128 two = _mm_set1_ps(2.0);
1019 jindex = nlist->jindex;
1021 shiftidx = nlist->shift;
1023 shiftvec = fr->shift_vec[0];
1024 fshift = fr->fshift[0];
1025 facel = _mm_set1_ps(fr->epsfac);
1026 charge = mdatoms->chargeA;
1027 krf = _mm_set1_ps(fr->ic->k_rf);
1028 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1029 crf = _mm_set1_ps(fr->ic->c_rf);
1030 nvdwtype = fr->ntype;
1031 vdwparam = fr->nbfp;
1032 vdwtype = mdatoms->typeA;
1034 /* Setup water-specific parameters */
1035 inr = nlist->iinr[0];
1036 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1037 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1038 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1039 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1041 jq1 = _mm_set1_ps(charge[inr+1]);
1042 jq2 = _mm_set1_ps(charge[inr+2]);
1043 jq3 = _mm_set1_ps(charge[inr+3]);
1044 vdwjidx0A = 2*vdwtype[inr+0];
1045 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1046 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1047 qq11 = _mm_mul_ps(iq1,jq1);
1048 qq12 = _mm_mul_ps(iq1,jq2);
1049 qq13 = _mm_mul_ps(iq1,jq3);
1050 qq21 = _mm_mul_ps(iq2,jq1);
1051 qq22 = _mm_mul_ps(iq2,jq2);
1052 qq23 = _mm_mul_ps(iq2,jq3);
1053 qq31 = _mm_mul_ps(iq3,jq1);
1054 qq32 = _mm_mul_ps(iq3,jq2);
1055 qq33 = _mm_mul_ps(iq3,jq3);
1057 /* Avoid stupid compiler warnings */
1058 jnrA = jnrB = jnrC = jnrD = 0;
1059 j_coord_offsetA = 0;
1060 j_coord_offsetB = 0;
1061 j_coord_offsetC = 0;
1062 j_coord_offsetD = 0;
1067 for(iidx=0;iidx<4*DIM;iidx++)
1069 scratch[iidx] = 0.0;
1072 /* Start outer loop over neighborlists */
1073 for(iidx=0; iidx<nri; iidx++)
1075 /* Load shift vector for this list */
1076 i_shift_offset = DIM*shiftidx[iidx];
1078 /* Load limits for loop over neighbors */
1079 j_index_start = jindex[iidx];
1080 j_index_end = jindex[iidx+1];
1082 /* Get outer coordinate index */
1084 i_coord_offset = DIM*inr;
1086 /* Load i particle coords and add shift vector */
1087 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1088 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1090 fix0 = _mm_setzero_ps();
1091 fiy0 = _mm_setzero_ps();
1092 fiz0 = _mm_setzero_ps();
1093 fix1 = _mm_setzero_ps();
1094 fiy1 = _mm_setzero_ps();
1095 fiz1 = _mm_setzero_ps();
1096 fix2 = _mm_setzero_ps();
1097 fiy2 = _mm_setzero_ps();
1098 fiz2 = _mm_setzero_ps();
1099 fix3 = _mm_setzero_ps();
1100 fiy3 = _mm_setzero_ps();
1101 fiz3 = _mm_setzero_ps();
1103 /* Start inner kernel loop */
1104 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1107 /* Get j neighbor index, and coordinate index */
1109 jnrB = jjnr[jidx+1];
1110 jnrC = jjnr[jidx+2];
1111 jnrD = jjnr[jidx+3];
1112 j_coord_offsetA = DIM*jnrA;
1113 j_coord_offsetB = DIM*jnrB;
1114 j_coord_offsetC = DIM*jnrC;
1115 j_coord_offsetD = DIM*jnrD;
1117 /* load j atom coordinates */
1118 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1119 x+j_coord_offsetC,x+j_coord_offsetD,
1120 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1121 &jy2,&jz2,&jx3,&jy3,&jz3);
1123 /* Calculate displacement vector */
1124 dx00 = _mm_sub_ps(ix0,jx0);
1125 dy00 = _mm_sub_ps(iy0,jy0);
1126 dz00 = _mm_sub_ps(iz0,jz0);
1127 dx11 = _mm_sub_ps(ix1,jx1);
1128 dy11 = _mm_sub_ps(iy1,jy1);
1129 dz11 = _mm_sub_ps(iz1,jz1);
1130 dx12 = _mm_sub_ps(ix1,jx2);
1131 dy12 = _mm_sub_ps(iy1,jy2);
1132 dz12 = _mm_sub_ps(iz1,jz2);
1133 dx13 = _mm_sub_ps(ix1,jx3);
1134 dy13 = _mm_sub_ps(iy1,jy3);
1135 dz13 = _mm_sub_ps(iz1,jz3);
1136 dx21 = _mm_sub_ps(ix2,jx1);
1137 dy21 = _mm_sub_ps(iy2,jy1);
1138 dz21 = _mm_sub_ps(iz2,jz1);
1139 dx22 = _mm_sub_ps(ix2,jx2);
1140 dy22 = _mm_sub_ps(iy2,jy2);
1141 dz22 = _mm_sub_ps(iz2,jz2);
1142 dx23 = _mm_sub_ps(ix2,jx3);
1143 dy23 = _mm_sub_ps(iy2,jy3);
1144 dz23 = _mm_sub_ps(iz2,jz3);
1145 dx31 = _mm_sub_ps(ix3,jx1);
1146 dy31 = _mm_sub_ps(iy3,jy1);
1147 dz31 = _mm_sub_ps(iz3,jz1);
1148 dx32 = _mm_sub_ps(ix3,jx2);
1149 dy32 = _mm_sub_ps(iy3,jy2);
1150 dz32 = _mm_sub_ps(iz3,jz2);
1151 dx33 = _mm_sub_ps(ix3,jx3);
1152 dy33 = _mm_sub_ps(iy3,jy3);
1153 dz33 = _mm_sub_ps(iz3,jz3);
1155 /* Calculate squared distance and things based on it */
1156 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1157 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1158 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1159 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1160 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1161 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1162 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1163 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1164 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1165 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1167 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1168 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1169 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1170 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1171 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1172 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1173 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1174 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1175 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1177 rinvsq00 = gmx_mm_inv_ps(rsq00);
1178 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1179 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1180 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1181 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1182 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1183 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1184 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1185 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1186 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1188 fjx0 = _mm_setzero_ps();
1189 fjy0 = _mm_setzero_ps();
1190 fjz0 = _mm_setzero_ps();
1191 fjx1 = _mm_setzero_ps();
1192 fjy1 = _mm_setzero_ps();
1193 fjz1 = _mm_setzero_ps();
1194 fjx2 = _mm_setzero_ps();
1195 fjy2 = _mm_setzero_ps();
1196 fjz2 = _mm_setzero_ps();
1197 fjx3 = _mm_setzero_ps();
1198 fjy3 = _mm_setzero_ps();
1199 fjz3 = _mm_setzero_ps();
1201 /**************************
1202 * CALCULATE INTERACTIONS *
1203 **************************/
1205 /* LENNARD-JONES DISPERSION/REPULSION */
1207 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1208 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1212 /* Update vectorial force */
1213 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1214 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1215 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1217 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1218 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1219 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1221 /**************************
1222 * CALCULATE INTERACTIONS *
1223 **************************/
1225 /* REACTION-FIELD ELECTROSTATICS */
1226 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1230 /* Update vectorial force */
1231 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1232 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1233 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1235 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1236 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1237 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1239 /**************************
1240 * CALCULATE INTERACTIONS *
1241 **************************/
1243 /* REACTION-FIELD ELECTROSTATICS */
1244 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1248 /* Update vectorial force */
1249 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1250 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1251 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1253 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1254 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1255 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1257 /**************************
1258 * CALCULATE INTERACTIONS *
1259 **************************/
1261 /* REACTION-FIELD ELECTROSTATICS */
1262 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1266 /* Update vectorial force */
1267 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1268 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1269 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1271 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1272 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1273 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1275 /**************************
1276 * CALCULATE INTERACTIONS *
1277 **************************/
1279 /* REACTION-FIELD ELECTROSTATICS */
1280 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1284 /* Update vectorial force */
1285 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1286 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1287 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1289 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1290 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1291 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1293 /**************************
1294 * CALCULATE INTERACTIONS *
1295 **************************/
1297 /* REACTION-FIELD ELECTROSTATICS */
1298 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1302 /* Update vectorial force */
1303 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1304 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1305 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1307 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1308 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1309 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1311 /**************************
1312 * CALCULATE INTERACTIONS *
1313 **************************/
1315 /* REACTION-FIELD ELECTROSTATICS */
1316 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1320 /* Update vectorial force */
1321 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1322 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1323 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1325 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1326 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1327 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1329 /**************************
1330 * CALCULATE INTERACTIONS *
1331 **************************/
1333 /* REACTION-FIELD ELECTROSTATICS */
1334 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1338 /* Update vectorial force */
1339 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1340 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1341 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1343 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1344 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1345 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1347 /**************************
1348 * CALCULATE INTERACTIONS *
1349 **************************/
1351 /* REACTION-FIELD ELECTROSTATICS */
1352 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1356 /* Update vectorial force */
1357 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1358 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1359 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1361 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1362 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1363 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1365 /**************************
1366 * CALCULATE INTERACTIONS *
1367 **************************/
1369 /* REACTION-FIELD ELECTROSTATICS */
1370 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1374 /* Update vectorial force */
1375 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1376 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1377 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1379 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1380 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1381 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1383 fjptrA = f+j_coord_offsetA;
1384 fjptrB = f+j_coord_offsetB;
1385 fjptrC = f+j_coord_offsetC;
1386 fjptrD = f+j_coord_offsetD;
1388 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1389 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1390 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1392 /* Inner loop uses 303 flops */
1395 if(jidx<j_index_end)
1398 /* Get j neighbor index, and coordinate index */
1399 jnrlistA = jjnr[jidx];
1400 jnrlistB = jjnr[jidx+1];
1401 jnrlistC = jjnr[jidx+2];
1402 jnrlistD = jjnr[jidx+3];
1403 /* Sign of each element will be negative for non-real atoms.
1404 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1405 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1407 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1408 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1409 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1410 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1411 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1412 j_coord_offsetA = DIM*jnrA;
1413 j_coord_offsetB = DIM*jnrB;
1414 j_coord_offsetC = DIM*jnrC;
1415 j_coord_offsetD = DIM*jnrD;
1417 /* load j atom coordinates */
1418 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1419 x+j_coord_offsetC,x+j_coord_offsetD,
1420 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1421 &jy2,&jz2,&jx3,&jy3,&jz3);
1423 /* Calculate displacement vector */
1424 dx00 = _mm_sub_ps(ix0,jx0);
1425 dy00 = _mm_sub_ps(iy0,jy0);
1426 dz00 = _mm_sub_ps(iz0,jz0);
1427 dx11 = _mm_sub_ps(ix1,jx1);
1428 dy11 = _mm_sub_ps(iy1,jy1);
1429 dz11 = _mm_sub_ps(iz1,jz1);
1430 dx12 = _mm_sub_ps(ix1,jx2);
1431 dy12 = _mm_sub_ps(iy1,jy2);
1432 dz12 = _mm_sub_ps(iz1,jz2);
1433 dx13 = _mm_sub_ps(ix1,jx3);
1434 dy13 = _mm_sub_ps(iy1,jy3);
1435 dz13 = _mm_sub_ps(iz1,jz3);
1436 dx21 = _mm_sub_ps(ix2,jx1);
1437 dy21 = _mm_sub_ps(iy2,jy1);
1438 dz21 = _mm_sub_ps(iz2,jz1);
1439 dx22 = _mm_sub_ps(ix2,jx2);
1440 dy22 = _mm_sub_ps(iy2,jy2);
1441 dz22 = _mm_sub_ps(iz2,jz2);
1442 dx23 = _mm_sub_ps(ix2,jx3);
1443 dy23 = _mm_sub_ps(iy2,jy3);
1444 dz23 = _mm_sub_ps(iz2,jz3);
1445 dx31 = _mm_sub_ps(ix3,jx1);
1446 dy31 = _mm_sub_ps(iy3,jy1);
1447 dz31 = _mm_sub_ps(iz3,jz1);
1448 dx32 = _mm_sub_ps(ix3,jx2);
1449 dy32 = _mm_sub_ps(iy3,jy2);
1450 dz32 = _mm_sub_ps(iz3,jz2);
1451 dx33 = _mm_sub_ps(ix3,jx3);
1452 dy33 = _mm_sub_ps(iy3,jy3);
1453 dz33 = _mm_sub_ps(iz3,jz3);
1455 /* Calculate squared distance and things based on it */
1456 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1457 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1458 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1459 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1460 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1461 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1462 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1463 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1464 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1465 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1467 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1468 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1469 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1470 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1471 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1472 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1473 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1474 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1475 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1477 rinvsq00 = gmx_mm_inv_ps(rsq00);
1478 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1479 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1480 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1481 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1482 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1483 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1484 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1485 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1486 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1488 fjx0 = _mm_setzero_ps();
1489 fjy0 = _mm_setzero_ps();
1490 fjz0 = _mm_setzero_ps();
1491 fjx1 = _mm_setzero_ps();
1492 fjy1 = _mm_setzero_ps();
1493 fjz1 = _mm_setzero_ps();
1494 fjx2 = _mm_setzero_ps();
1495 fjy2 = _mm_setzero_ps();
1496 fjz2 = _mm_setzero_ps();
1497 fjx3 = _mm_setzero_ps();
1498 fjy3 = _mm_setzero_ps();
1499 fjz3 = _mm_setzero_ps();
1501 /**************************
1502 * CALCULATE INTERACTIONS *
1503 **************************/
1505 /* LENNARD-JONES DISPERSION/REPULSION */
1507 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1508 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1512 fscal = _mm_andnot_ps(dummy_mask,fscal);
1514 /* Update vectorial force */
1515 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1516 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1517 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1519 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1520 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1521 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1523 /**************************
1524 * CALCULATE INTERACTIONS *
1525 **************************/
1527 /* REACTION-FIELD ELECTROSTATICS */
1528 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1532 fscal = _mm_andnot_ps(dummy_mask,fscal);
1534 /* Update vectorial force */
1535 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1536 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1537 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1539 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1540 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1541 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1543 /**************************
1544 * CALCULATE INTERACTIONS *
1545 **************************/
1547 /* REACTION-FIELD ELECTROSTATICS */
1548 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1552 fscal = _mm_andnot_ps(dummy_mask,fscal);
1554 /* Update vectorial force */
1555 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1556 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1557 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1559 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1560 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1561 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1563 /**************************
1564 * CALCULATE INTERACTIONS *
1565 **************************/
1567 /* REACTION-FIELD ELECTROSTATICS */
1568 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1572 fscal = _mm_andnot_ps(dummy_mask,fscal);
1574 /* Update vectorial force */
1575 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1576 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1577 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1579 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1580 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1581 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1583 /**************************
1584 * CALCULATE INTERACTIONS *
1585 **************************/
1587 /* REACTION-FIELD ELECTROSTATICS */
1588 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1592 fscal = _mm_andnot_ps(dummy_mask,fscal);
1594 /* Update vectorial force */
1595 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1596 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1597 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1599 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1600 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1601 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1603 /**************************
1604 * CALCULATE INTERACTIONS *
1605 **************************/
1607 /* REACTION-FIELD ELECTROSTATICS */
1608 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1612 fscal = _mm_andnot_ps(dummy_mask,fscal);
1614 /* Update vectorial force */
1615 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1616 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1617 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1619 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1620 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1621 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1623 /**************************
1624 * CALCULATE INTERACTIONS *
1625 **************************/
1627 /* REACTION-FIELD ELECTROSTATICS */
1628 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1632 fscal = _mm_andnot_ps(dummy_mask,fscal);
1634 /* Update vectorial force */
1635 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1636 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1637 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1639 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1640 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1641 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1643 /**************************
1644 * CALCULATE INTERACTIONS *
1645 **************************/
1647 /* REACTION-FIELD ELECTROSTATICS */
1648 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1652 fscal = _mm_andnot_ps(dummy_mask,fscal);
1654 /* Update vectorial force */
1655 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1656 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1657 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1659 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1660 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1661 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1663 /**************************
1664 * CALCULATE INTERACTIONS *
1665 **************************/
1667 /* REACTION-FIELD ELECTROSTATICS */
1668 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1672 fscal = _mm_andnot_ps(dummy_mask,fscal);
1674 /* Update vectorial force */
1675 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1676 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1677 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1679 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1680 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1681 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1683 /**************************
1684 * CALCULATE INTERACTIONS *
1685 **************************/
1687 /* REACTION-FIELD ELECTROSTATICS */
1688 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1692 fscal = _mm_andnot_ps(dummy_mask,fscal);
1694 /* Update vectorial force */
1695 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1696 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1697 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1699 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1700 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1701 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1703 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1704 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1705 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1706 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1708 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1709 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1710 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1712 /* Inner loop uses 303 flops */
1715 /* End of innermost loop */
1717 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1718 f+i_coord_offset,fshift+i_shift_offset);
1720 /* Increment number of inner iterations */
1721 inneriter += j_index_end - j_index_start;
1723 /* Outer loop uses 24 flops */
1726 /* Increment number of outer iterations */
1729 /* Update outer/inner flops */
1731 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);