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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
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_ElecRFCut_VdwLJSw_GeomW3W3_VF_avx_128_fma_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_VF_avx_128_fma_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
94 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
95 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
96 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
97 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
98 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
99 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
100 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
101 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
102 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
103 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
104 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
105 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
106 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
109 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
112 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
113 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
114 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
115 real rswitch_scalar,d_scalar;
116 __m128 dummy_mask,cutoff_mask;
117 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
118 __m128 one = _mm_set1_ps(1.0);
119 __m128 two = _mm_set1_ps(2.0);
125 jindex = nlist->jindex;
127 shiftidx = nlist->shift;
129 shiftvec = fr->shift_vec[0];
130 fshift = fr->fshift[0];
131 facel = _mm_set1_ps(fr->epsfac);
132 charge = mdatoms->chargeA;
133 krf = _mm_set1_ps(fr->ic->k_rf);
134 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
135 crf = _mm_set1_ps(fr->ic->c_rf);
136 nvdwtype = fr->ntype;
138 vdwtype = mdatoms->typeA;
140 /* Setup water-specific parameters */
141 inr = nlist->iinr[0];
142 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+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 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
147 jq0 = _mm_set1_ps(charge[inr+0]);
148 jq1 = _mm_set1_ps(charge[inr+1]);
149 jq2 = _mm_set1_ps(charge[inr+2]);
150 vdwjidx0A = 2*vdwtype[inr+0];
151 qq00 = _mm_mul_ps(iq0,jq0);
152 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
153 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
154 qq01 = _mm_mul_ps(iq0,jq1);
155 qq02 = _mm_mul_ps(iq0,jq2);
156 qq10 = _mm_mul_ps(iq1,jq0);
157 qq11 = _mm_mul_ps(iq1,jq1);
158 qq12 = _mm_mul_ps(iq1,jq2);
159 qq20 = _mm_mul_ps(iq2,jq0);
160 qq21 = _mm_mul_ps(iq2,jq1);
161 qq22 = _mm_mul_ps(iq2,jq2);
163 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
164 rcutoff_scalar = fr->rcoulomb;
165 rcutoff = _mm_set1_ps(rcutoff_scalar);
166 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
168 rswitch_scalar = fr->rvdw_switch;
169 rswitch = _mm_set1_ps(rswitch_scalar);
170 /* Setup switch parameters */
171 d_scalar = rcutoff_scalar-rswitch_scalar;
172 d = _mm_set1_ps(d_scalar);
173 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
174 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
175 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
176 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
177 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
178 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
180 /* Avoid stupid compiler warnings */
181 jnrA = jnrB = jnrC = jnrD = 0;
190 for(iidx=0;iidx<4*DIM;iidx++)
195 /* Start outer loop over neighborlists */
196 for(iidx=0; iidx<nri; iidx++)
198 /* Load shift vector for this list */
199 i_shift_offset = DIM*shiftidx[iidx];
201 /* Load limits for loop over neighbors */
202 j_index_start = jindex[iidx];
203 j_index_end = jindex[iidx+1];
205 /* Get outer coordinate index */
207 i_coord_offset = DIM*inr;
209 /* Load i particle coords and add shift vector */
210 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
211 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
213 fix0 = _mm_setzero_ps();
214 fiy0 = _mm_setzero_ps();
215 fiz0 = _mm_setzero_ps();
216 fix1 = _mm_setzero_ps();
217 fiy1 = _mm_setzero_ps();
218 fiz1 = _mm_setzero_ps();
219 fix2 = _mm_setzero_ps();
220 fiy2 = _mm_setzero_ps();
221 fiz2 = _mm_setzero_ps();
223 /* Reset potential sums */
224 velecsum = _mm_setzero_ps();
225 vvdwsum = _mm_setzero_ps();
227 /* Start inner kernel loop */
228 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
231 /* Get j neighbor index, and coordinate index */
236 j_coord_offsetA = DIM*jnrA;
237 j_coord_offsetB = DIM*jnrB;
238 j_coord_offsetC = DIM*jnrC;
239 j_coord_offsetD = DIM*jnrD;
241 /* load j atom coordinates */
242 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
243 x+j_coord_offsetC,x+j_coord_offsetD,
244 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
246 /* Calculate displacement vector */
247 dx00 = _mm_sub_ps(ix0,jx0);
248 dy00 = _mm_sub_ps(iy0,jy0);
249 dz00 = _mm_sub_ps(iz0,jz0);
250 dx01 = _mm_sub_ps(ix0,jx1);
251 dy01 = _mm_sub_ps(iy0,jy1);
252 dz01 = _mm_sub_ps(iz0,jz1);
253 dx02 = _mm_sub_ps(ix0,jx2);
254 dy02 = _mm_sub_ps(iy0,jy2);
255 dz02 = _mm_sub_ps(iz0,jz2);
256 dx10 = _mm_sub_ps(ix1,jx0);
257 dy10 = _mm_sub_ps(iy1,jy0);
258 dz10 = _mm_sub_ps(iz1,jz0);
259 dx11 = _mm_sub_ps(ix1,jx1);
260 dy11 = _mm_sub_ps(iy1,jy1);
261 dz11 = _mm_sub_ps(iz1,jz1);
262 dx12 = _mm_sub_ps(ix1,jx2);
263 dy12 = _mm_sub_ps(iy1,jy2);
264 dz12 = _mm_sub_ps(iz1,jz2);
265 dx20 = _mm_sub_ps(ix2,jx0);
266 dy20 = _mm_sub_ps(iy2,jy0);
267 dz20 = _mm_sub_ps(iz2,jz0);
268 dx21 = _mm_sub_ps(ix2,jx1);
269 dy21 = _mm_sub_ps(iy2,jy1);
270 dz21 = _mm_sub_ps(iz2,jz1);
271 dx22 = _mm_sub_ps(ix2,jx2);
272 dy22 = _mm_sub_ps(iy2,jy2);
273 dz22 = _mm_sub_ps(iz2,jz2);
275 /* Calculate squared distance and things based on it */
276 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
277 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
278 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
279 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
280 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
281 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
282 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
283 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
284 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
286 rinv00 = gmx_mm_invsqrt_ps(rsq00);
287 rinv01 = gmx_mm_invsqrt_ps(rsq01);
288 rinv02 = gmx_mm_invsqrt_ps(rsq02);
289 rinv10 = gmx_mm_invsqrt_ps(rsq10);
290 rinv11 = gmx_mm_invsqrt_ps(rsq11);
291 rinv12 = gmx_mm_invsqrt_ps(rsq12);
292 rinv20 = gmx_mm_invsqrt_ps(rsq20);
293 rinv21 = gmx_mm_invsqrt_ps(rsq21);
294 rinv22 = gmx_mm_invsqrt_ps(rsq22);
296 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
297 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
298 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
299 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
300 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
301 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
302 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
303 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
304 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
306 fjx0 = _mm_setzero_ps();
307 fjy0 = _mm_setzero_ps();
308 fjz0 = _mm_setzero_ps();
309 fjx1 = _mm_setzero_ps();
310 fjy1 = _mm_setzero_ps();
311 fjz1 = _mm_setzero_ps();
312 fjx2 = _mm_setzero_ps();
313 fjy2 = _mm_setzero_ps();
314 fjz2 = _mm_setzero_ps();
316 /**************************
317 * CALCULATE INTERACTIONS *
318 **************************/
320 if (gmx_mm_any_lt(rsq00,rcutoff2))
323 r00 = _mm_mul_ps(rsq00,rinv00);
325 /* REACTION-FIELD ELECTROSTATICS */
326 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
327 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
329 /* LENNARD-JONES DISPERSION/REPULSION */
331 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
332 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
333 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
334 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
335 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
337 d = _mm_sub_ps(r00,rswitch);
338 d = _mm_max_ps(d,_mm_setzero_ps());
339 d2 = _mm_mul_ps(d,d);
340 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
342 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
344 /* Evaluate switch function */
345 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
346 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
347 vvdw = _mm_mul_ps(vvdw,sw);
348 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
350 /* Update potential sum for this i atom from the interaction with this j atom. */
351 velec = _mm_and_ps(velec,cutoff_mask);
352 velecsum = _mm_add_ps(velecsum,velec);
353 vvdw = _mm_and_ps(vvdw,cutoff_mask);
354 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
356 fscal = _mm_add_ps(felec,fvdw);
358 fscal = _mm_and_ps(fscal,cutoff_mask);
360 /* Update vectorial force */
361 fix0 = _mm_macc_ps(dx00,fscal,fix0);
362 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
363 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
365 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
366 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
367 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
371 /**************************
372 * CALCULATE INTERACTIONS *
373 **************************/
375 if (gmx_mm_any_lt(rsq01,rcutoff2))
378 /* REACTION-FIELD ELECTROSTATICS */
379 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
380 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
382 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
384 /* Update potential sum for this i atom from the interaction with this j atom. */
385 velec = _mm_and_ps(velec,cutoff_mask);
386 velecsum = _mm_add_ps(velecsum,velec);
390 fscal = _mm_and_ps(fscal,cutoff_mask);
392 /* Update vectorial force */
393 fix0 = _mm_macc_ps(dx01,fscal,fix0);
394 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
395 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
397 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
398 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
399 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
403 /**************************
404 * CALCULATE INTERACTIONS *
405 **************************/
407 if (gmx_mm_any_lt(rsq02,rcutoff2))
410 /* REACTION-FIELD ELECTROSTATICS */
411 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
412 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
414 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
416 /* Update potential sum for this i atom from the interaction with this j atom. */
417 velec = _mm_and_ps(velec,cutoff_mask);
418 velecsum = _mm_add_ps(velecsum,velec);
422 fscal = _mm_and_ps(fscal,cutoff_mask);
424 /* Update vectorial force */
425 fix0 = _mm_macc_ps(dx02,fscal,fix0);
426 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
427 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
429 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
430 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
431 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
435 /**************************
436 * CALCULATE INTERACTIONS *
437 **************************/
439 if (gmx_mm_any_lt(rsq10,rcutoff2))
442 /* REACTION-FIELD ELECTROSTATICS */
443 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
444 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
446 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
448 /* Update potential sum for this i atom from the interaction with this j atom. */
449 velec = _mm_and_ps(velec,cutoff_mask);
450 velecsum = _mm_add_ps(velecsum,velec);
454 fscal = _mm_and_ps(fscal,cutoff_mask);
456 /* Update vectorial force */
457 fix1 = _mm_macc_ps(dx10,fscal,fix1);
458 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
459 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
461 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
462 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
463 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
467 /**************************
468 * CALCULATE INTERACTIONS *
469 **************************/
471 if (gmx_mm_any_lt(rsq11,rcutoff2))
474 /* REACTION-FIELD ELECTROSTATICS */
475 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
476 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
478 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
480 /* Update potential sum for this i atom from the interaction with this j atom. */
481 velec = _mm_and_ps(velec,cutoff_mask);
482 velecsum = _mm_add_ps(velecsum,velec);
486 fscal = _mm_and_ps(fscal,cutoff_mask);
488 /* Update vectorial force */
489 fix1 = _mm_macc_ps(dx11,fscal,fix1);
490 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
491 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
493 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
494 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
495 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
499 /**************************
500 * CALCULATE INTERACTIONS *
501 **************************/
503 if (gmx_mm_any_lt(rsq12,rcutoff2))
506 /* REACTION-FIELD ELECTROSTATICS */
507 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
508 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
510 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
512 /* Update potential sum for this i atom from the interaction with this j atom. */
513 velec = _mm_and_ps(velec,cutoff_mask);
514 velecsum = _mm_add_ps(velecsum,velec);
518 fscal = _mm_and_ps(fscal,cutoff_mask);
520 /* Update vectorial force */
521 fix1 = _mm_macc_ps(dx12,fscal,fix1);
522 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
523 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
525 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
526 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
527 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
531 /**************************
532 * CALCULATE INTERACTIONS *
533 **************************/
535 if (gmx_mm_any_lt(rsq20,rcutoff2))
538 /* REACTION-FIELD ELECTROSTATICS */
539 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
540 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
542 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
544 /* Update potential sum for this i atom from the interaction with this j atom. */
545 velec = _mm_and_ps(velec,cutoff_mask);
546 velecsum = _mm_add_ps(velecsum,velec);
550 fscal = _mm_and_ps(fscal,cutoff_mask);
552 /* Update vectorial force */
553 fix2 = _mm_macc_ps(dx20,fscal,fix2);
554 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
555 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
557 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
558 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
559 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
563 /**************************
564 * CALCULATE INTERACTIONS *
565 **************************/
567 if (gmx_mm_any_lt(rsq21,rcutoff2))
570 /* REACTION-FIELD ELECTROSTATICS */
571 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
572 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
574 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
576 /* Update potential sum for this i atom from the interaction with this j atom. */
577 velec = _mm_and_ps(velec,cutoff_mask);
578 velecsum = _mm_add_ps(velecsum,velec);
582 fscal = _mm_and_ps(fscal,cutoff_mask);
584 /* Update vectorial force */
585 fix2 = _mm_macc_ps(dx21,fscal,fix2);
586 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
587 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
589 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
590 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
591 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
595 /**************************
596 * CALCULATE INTERACTIONS *
597 **************************/
599 if (gmx_mm_any_lt(rsq22,rcutoff2))
602 /* REACTION-FIELD ELECTROSTATICS */
603 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
604 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
606 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
608 /* Update potential sum for this i atom from the interaction with this j atom. */
609 velec = _mm_and_ps(velec,cutoff_mask);
610 velecsum = _mm_add_ps(velecsum,velec);
614 fscal = _mm_and_ps(fscal,cutoff_mask);
616 /* Update vectorial force */
617 fix2 = _mm_macc_ps(dx22,fscal,fix2);
618 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
619 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
621 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
622 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
623 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
627 fjptrA = f+j_coord_offsetA;
628 fjptrB = f+j_coord_offsetB;
629 fjptrC = f+j_coord_offsetC;
630 fjptrD = f+j_coord_offsetD;
632 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
633 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
635 /* Inner loop uses 385 flops */
641 /* Get j neighbor index, and coordinate index */
642 jnrlistA = jjnr[jidx];
643 jnrlistB = jjnr[jidx+1];
644 jnrlistC = jjnr[jidx+2];
645 jnrlistD = jjnr[jidx+3];
646 /* Sign of each element will be negative for non-real atoms.
647 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
648 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
650 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
651 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
652 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
653 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
654 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
655 j_coord_offsetA = DIM*jnrA;
656 j_coord_offsetB = DIM*jnrB;
657 j_coord_offsetC = DIM*jnrC;
658 j_coord_offsetD = DIM*jnrD;
660 /* load j atom coordinates */
661 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
662 x+j_coord_offsetC,x+j_coord_offsetD,
663 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
665 /* Calculate displacement vector */
666 dx00 = _mm_sub_ps(ix0,jx0);
667 dy00 = _mm_sub_ps(iy0,jy0);
668 dz00 = _mm_sub_ps(iz0,jz0);
669 dx01 = _mm_sub_ps(ix0,jx1);
670 dy01 = _mm_sub_ps(iy0,jy1);
671 dz01 = _mm_sub_ps(iz0,jz1);
672 dx02 = _mm_sub_ps(ix0,jx2);
673 dy02 = _mm_sub_ps(iy0,jy2);
674 dz02 = _mm_sub_ps(iz0,jz2);
675 dx10 = _mm_sub_ps(ix1,jx0);
676 dy10 = _mm_sub_ps(iy1,jy0);
677 dz10 = _mm_sub_ps(iz1,jz0);
678 dx11 = _mm_sub_ps(ix1,jx1);
679 dy11 = _mm_sub_ps(iy1,jy1);
680 dz11 = _mm_sub_ps(iz1,jz1);
681 dx12 = _mm_sub_ps(ix1,jx2);
682 dy12 = _mm_sub_ps(iy1,jy2);
683 dz12 = _mm_sub_ps(iz1,jz2);
684 dx20 = _mm_sub_ps(ix2,jx0);
685 dy20 = _mm_sub_ps(iy2,jy0);
686 dz20 = _mm_sub_ps(iz2,jz0);
687 dx21 = _mm_sub_ps(ix2,jx1);
688 dy21 = _mm_sub_ps(iy2,jy1);
689 dz21 = _mm_sub_ps(iz2,jz1);
690 dx22 = _mm_sub_ps(ix2,jx2);
691 dy22 = _mm_sub_ps(iy2,jy2);
692 dz22 = _mm_sub_ps(iz2,jz2);
694 /* Calculate squared distance and things based on it */
695 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
696 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
697 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
698 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
699 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
700 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
701 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
702 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
703 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
705 rinv00 = gmx_mm_invsqrt_ps(rsq00);
706 rinv01 = gmx_mm_invsqrt_ps(rsq01);
707 rinv02 = gmx_mm_invsqrt_ps(rsq02);
708 rinv10 = gmx_mm_invsqrt_ps(rsq10);
709 rinv11 = gmx_mm_invsqrt_ps(rsq11);
710 rinv12 = gmx_mm_invsqrt_ps(rsq12);
711 rinv20 = gmx_mm_invsqrt_ps(rsq20);
712 rinv21 = gmx_mm_invsqrt_ps(rsq21);
713 rinv22 = gmx_mm_invsqrt_ps(rsq22);
715 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
716 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
717 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
718 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
719 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
720 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
721 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
722 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
723 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
725 fjx0 = _mm_setzero_ps();
726 fjy0 = _mm_setzero_ps();
727 fjz0 = _mm_setzero_ps();
728 fjx1 = _mm_setzero_ps();
729 fjy1 = _mm_setzero_ps();
730 fjz1 = _mm_setzero_ps();
731 fjx2 = _mm_setzero_ps();
732 fjy2 = _mm_setzero_ps();
733 fjz2 = _mm_setzero_ps();
735 /**************************
736 * CALCULATE INTERACTIONS *
737 **************************/
739 if (gmx_mm_any_lt(rsq00,rcutoff2))
742 r00 = _mm_mul_ps(rsq00,rinv00);
743 r00 = _mm_andnot_ps(dummy_mask,r00);
745 /* REACTION-FIELD ELECTROSTATICS */
746 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
747 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
749 /* LENNARD-JONES DISPERSION/REPULSION */
751 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
752 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
753 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
754 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
755 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
757 d = _mm_sub_ps(r00,rswitch);
758 d = _mm_max_ps(d,_mm_setzero_ps());
759 d2 = _mm_mul_ps(d,d);
760 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
762 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
764 /* Evaluate switch function */
765 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
766 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
767 vvdw = _mm_mul_ps(vvdw,sw);
768 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
770 /* Update potential sum for this i atom from the interaction with this j atom. */
771 velec = _mm_and_ps(velec,cutoff_mask);
772 velec = _mm_andnot_ps(dummy_mask,velec);
773 velecsum = _mm_add_ps(velecsum,velec);
774 vvdw = _mm_and_ps(vvdw,cutoff_mask);
775 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
776 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
778 fscal = _mm_add_ps(felec,fvdw);
780 fscal = _mm_and_ps(fscal,cutoff_mask);
782 fscal = _mm_andnot_ps(dummy_mask,fscal);
784 /* Update vectorial force */
785 fix0 = _mm_macc_ps(dx00,fscal,fix0);
786 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
787 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
789 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
790 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
791 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
795 /**************************
796 * CALCULATE INTERACTIONS *
797 **************************/
799 if (gmx_mm_any_lt(rsq01,rcutoff2))
802 /* REACTION-FIELD ELECTROSTATICS */
803 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
804 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
806 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
808 /* Update potential sum for this i atom from the interaction with this j atom. */
809 velec = _mm_and_ps(velec,cutoff_mask);
810 velec = _mm_andnot_ps(dummy_mask,velec);
811 velecsum = _mm_add_ps(velecsum,velec);
815 fscal = _mm_and_ps(fscal,cutoff_mask);
817 fscal = _mm_andnot_ps(dummy_mask,fscal);
819 /* Update vectorial force */
820 fix0 = _mm_macc_ps(dx01,fscal,fix0);
821 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
822 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
824 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
825 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
826 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
830 /**************************
831 * CALCULATE INTERACTIONS *
832 **************************/
834 if (gmx_mm_any_lt(rsq02,rcutoff2))
837 /* REACTION-FIELD ELECTROSTATICS */
838 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
839 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
841 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
843 /* Update potential sum for this i atom from the interaction with this j atom. */
844 velec = _mm_and_ps(velec,cutoff_mask);
845 velec = _mm_andnot_ps(dummy_mask,velec);
846 velecsum = _mm_add_ps(velecsum,velec);
850 fscal = _mm_and_ps(fscal,cutoff_mask);
852 fscal = _mm_andnot_ps(dummy_mask,fscal);
854 /* Update vectorial force */
855 fix0 = _mm_macc_ps(dx02,fscal,fix0);
856 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
857 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
859 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
860 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
861 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
865 /**************************
866 * CALCULATE INTERACTIONS *
867 **************************/
869 if (gmx_mm_any_lt(rsq10,rcutoff2))
872 /* REACTION-FIELD ELECTROSTATICS */
873 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
874 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
876 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
878 /* Update potential sum for this i atom from the interaction with this j atom. */
879 velec = _mm_and_ps(velec,cutoff_mask);
880 velec = _mm_andnot_ps(dummy_mask,velec);
881 velecsum = _mm_add_ps(velecsum,velec);
885 fscal = _mm_and_ps(fscal,cutoff_mask);
887 fscal = _mm_andnot_ps(dummy_mask,fscal);
889 /* Update vectorial force */
890 fix1 = _mm_macc_ps(dx10,fscal,fix1);
891 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
892 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
894 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
895 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
896 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
900 /**************************
901 * CALCULATE INTERACTIONS *
902 **************************/
904 if (gmx_mm_any_lt(rsq11,rcutoff2))
907 /* REACTION-FIELD ELECTROSTATICS */
908 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
909 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
911 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
913 /* Update potential sum for this i atom from the interaction with this j atom. */
914 velec = _mm_and_ps(velec,cutoff_mask);
915 velec = _mm_andnot_ps(dummy_mask,velec);
916 velecsum = _mm_add_ps(velecsum,velec);
920 fscal = _mm_and_ps(fscal,cutoff_mask);
922 fscal = _mm_andnot_ps(dummy_mask,fscal);
924 /* Update vectorial force */
925 fix1 = _mm_macc_ps(dx11,fscal,fix1);
926 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
927 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
929 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
930 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
931 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
935 /**************************
936 * CALCULATE INTERACTIONS *
937 **************************/
939 if (gmx_mm_any_lt(rsq12,rcutoff2))
942 /* REACTION-FIELD ELECTROSTATICS */
943 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
944 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
946 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
948 /* Update potential sum for this i atom from the interaction with this j atom. */
949 velec = _mm_and_ps(velec,cutoff_mask);
950 velec = _mm_andnot_ps(dummy_mask,velec);
951 velecsum = _mm_add_ps(velecsum,velec);
955 fscal = _mm_and_ps(fscal,cutoff_mask);
957 fscal = _mm_andnot_ps(dummy_mask,fscal);
959 /* Update vectorial force */
960 fix1 = _mm_macc_ps(dx12,fscal,fix1);
961 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
962 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
964 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
965 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
966 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
970 /**************************
971 * CALCULATE INTERACTIONS *
972 **************************/
974 if (gmx_mm_any_lt(rsq20,rcutoff2))
977 /* REACTION-FIELD ELECTROSTATICS */
978 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
979 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
981 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
983 /* Update potential sum for this i atom from the interaction with this j atom. */
984 velec = _mm_and_ps(velec,cutoff_mask);
985 velec = _mm_andnot_ps(dummy_mask,velec);
986 velecsum = _mm_add_ps(velecsum,velec);
990 fscal = _mm_and_ps(fscal,cutoff_mask);
992 fscal = _mm_andnot_ps(dummy_mask,fscal);
994 /* Update vectorial force */
995 fix2 = _mm_macc_ps(dx20,fscal,fix2);
996 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
997 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
999 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1000 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1001 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1005 /**************************
1006 * CALCULATE INTERACTIONS *
1007 **************************/
1009 if (gmx_mm_any_lt(rsq21,rcutoff2))
1012 /* REACTION-FIELD ELECTROSTATICS */
1013 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
1014 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1016 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1018 /* Update potential sum for this i atom from the interaction with this j atom. */
1019 velec = _mm_and_ps(velec,cutoff_mask);
1020 velec = _mm_andnot_ps(dummy_mask,velec);
1021 velecsum = _mm_add_ps(velecsum,velec);
1025 fscal = _mm_and_ps(fscal,cutoff_mask);
1027 fscal = _mm_andnot_ps(dummy_mask,fscal);
1029 /* Update vectorial force */
1030 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1031 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1032 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1034 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1035 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1036 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1040 /**************************
1041 * CALCULATE INTERACTIONS *
1042 **************************/
1044 if (gmx_mm_any_lt(rsq22,rcutoff2))
1047 /* REACTION-FIELD ELECTROSTATICS */
1048 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
1049 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1051 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1053 /* Update potential sum for this i atom from the interaction with this j atom. */
1054 velec = _mm_and_ps(velec,cutoff_mask);
1055 velec = _mm_andnot_ps(dummy_mask,velec);
1056 velecsum = _mm_add_ps(velecsum,velec);
1060 fscal = _mm_and_ps(fscal,cutoff_mask);
1062 fscal = _mm_andnot_ps(dummy_mask,fscal);
1064 /* Update vectorial force */
1065 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1066 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1067 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1069 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1070 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1071 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1075 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1076 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1077 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1078 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1080 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1081 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1083 /* Inner loop uses 386 flops */
1086 /* End of innermost loop */
1088 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1089 f+i_coord_offset,fshift+i_shift_offset);
1092 /* Update potential energies */
1093 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1094 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1096 /* Increment number of inner iterations */
1097 inneriter += j_index_end - j_index_start;
1099 /* Outer loop uses 20 flops */
1102 /* Increment number of outer iterations */
1105 /* Update outer/inner flops */
1107 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*386);
1110 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_avx_128_fma_single
1111 * Electrostatics interaction: ReactionField
1112 * VdW interaction: LennardJones
1113 * Geometry: Water3-Water3
1114 * Calculate force/pot: Force
1117 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_avx_128_fma_single
1118 (t_nblist * gmx_restrict nlist,
1119 rvec * gmx_restrict xx,
1120 rvec * gmx_restrict ff,
1121 t_forcerec * gmx_restrict fr,
1122 t_mdatoms * gmx_restrict mdatoms,
1123 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1124 t_nrnb * gmx_restrict nrnb)
1126 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1127 * just 0 for non-waters.
1128 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1129 * jnr indices corresponding to data put in the four positions in the SIMD register.
1131 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1132 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1133 int jnrA,jnrB,jnrC,jnrD;
1134 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1135 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1136 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1137 real rcutoff_scalar;
1138 real *shiftvec,*fshift,*x,*f;
1139 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1140 real scratch[4*DIM];
1141 __m128 fscal,rcutoff,rcutoff2,jidxall;
1143 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1145 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1147 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1148 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1149 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1150 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1151 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1152 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1153 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1154 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1155 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1156 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1157 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1158 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1159 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1160 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1161 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1162 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1163 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1166 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1169 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1170 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1171 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1172 real rswitch_scalar,d_scalar;
1173 __m128 dummy_mask,cutoff_mask;
1174 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1175 __m128 one = _mm_set1_ps(1.0);
1176 __m128 two = _mm_set1_ps(2.0);
1182 jindex = nlist->jindex;
1184 shiftidx = nlist->shift;
1186 shiftvec = fr->shift_vec[0];
1187 fshift = fr->fshift[0];
1188 facel = _mm_set1_ps(fr->epsfac);
1189 charge = mdatoms->chargeA;
1190 krf = _mm_set1_ps(fr->ic->k_rf);
1191 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1192 crf = _mm_set1_ps(fr->ic->c_rf);
1193 nvdwtype = fr->ntype;
1194 vdwparam = fr->nbfp;
1195 vdwtype = mdatoms->typeA;
1197 /* Setup water-specific parameters */
1198 inr = nlist->iinr[0];
1199 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1200 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1201 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1202 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1204 jq0 = _mm_set1_ps(charge[inr+0]);
1205 jq1 = _mm_set1_ps(charge[inr+1]);
1206 jq2 = _mm_set1_ps(charge[inr+2]);
1207 vdwjidx0A = 2*vdwtype[inr+0];
1208 qq00 = _mm_mul_ps(iq0,jq0);
1209 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1210 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1211 qq01 = _mm_mul_ps(iq0,jq1);
1212 qq02 = _mm_mul_ps(iq0,jq2);
1213 qq10 = _mm_mul_ps(iq1,jq0);
1214 qq11 = _mm_mul_ps(iq1,jq1);
1215 qq12 = _mm_mul_ps(iq1,jq2);
1216 qq20 = _mm_mul_ps(iq2,jq0);
1217 qq21 = _mm_mul_ps(iq2,jq1);
1218 qq22 = _mm_mul_ps(iq2,jq2);
1220 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1221 rcutoff_scalar = fr->rcoulomb;
1222 rcutoff = _mm_set1_ps(rcutoff_scalar);
1223 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1225 rswitch_scalar = fr->rvdw_switch;
1226 rswitch = _mm_set1_ps(rswitch_scalar);
1227 /* Setup switch parameters */
1228 d_scalar = rcutoff_scalar-rswitch_scalar;
1229 d = _mm_set1_ps(d_scalar);
1230 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
1231 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1232 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1233 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
1234 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1235 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1237 /* Avoid stupid compiler warnings */
1238 jnrA = jnrB = jnrC = jnrD = 0;
1239 j_coord_offsetA = 0;
1240 j_coord_offsetB = 0;
1241 j_coord_offsetC = 0;
1242 j_coord_offsetD = 0;
1247 for(iidx=0;iidx<4*DIM;iidx++)
1249 scratch[iidx] = 0.0;
1252 /* Start outer loop over neighborlists */
1253 for(iidx=0; iidx<nri; iidx++)
1255 /* Load shift vector for this list */
1256 i_shift_offset = DIM*shiftidx[iidx];
1258 /* Load limits for loop over neighbors */
1259 j_index_start = jindex[iidx];
1260 j_index_end = jindex[iidx+1];
1262 /* Get outer coordinate index */
1264 i_coord_offset = DIM*inr;
1266 /* Load i particle coords and add shift vector */
1267 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1268 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1270 fix0 = _mm_setzero_ps();
1271 fiy0 = _mm_setzero_ps();
1272 fiz0 = _mm_setzero_ps();
1273 fix1 = _mm_setzero_ps();
1274 fiy1 = _mm_setzero_ps();
1275 fiz1 = _mm_setzero_ps();
1276 fix2 = _mm_setzero_ps();
1277 fiy2 = _mm_setzero_ps();
1278 fiz2 = _mm_setzero_ps();
1280 /* Start inner kernel loop */
1281 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1284 /* Get j neighbor index, and coordinate index */
1286 jnrB = jjnr[jidx+1];
1287 jnrC = jjnr[jidx+2];
1288 jnrD = jjnr[jidx+3];
1289 j_coord_offsetA = DIM*jnrA;
1290 j_coord_offsetB = DIM*jnrB;
1291 j_coord_offsetC = DIM*jnrC;
1292 j_coord_offsetD = DIM*jnrD;
1294 /* load j atom coordinates */
1295 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1296 x+j_coord_offsetC,x+j_coord_offsetD,
1297 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1299 /* Calculate displacement vector */
1300 dx00 = _mm_sub_ps(ix0,jx0);
1301 dy00 = _mm_sub_ps(iy0,jy0);
1302 dz00 = _mm_sub_ps(iz0,jz0);
1303 dx01 = _mm_sub_ps(ix0,jx1);
1304 dy01 = _mm_sub_ps(iy0,jy1);
1305 dz01 = _mm_sub_ps(iz0,jz1);
1306 dx02 = _mm_sub_ps(ix0,jx2);
1307 dy02 = _mm_sub_ps(iy0,jy2);
1308 dz02 = _mm_sub_ps(iz0,jz2);
1309 dx10 = _mm_sub_ps(ix1,jx0);
1310 dy10 = _mm_sub_ps(iy1,jy0);
1311 dz10 = _mm_sub_ps(iz1,jz0);
1312 dx11 = _mm_sub_ps(ix1,jx1);
1313 dy11 = _mm_sub_ps(iy1,jy1);
1314 dz11 = _mm_sub_ps(iz1,jz1);
1315 dx12 = _mm_sub_ps(ix1,jx2);
1316 dy12 = _mm_sub_ps(iy1,jy2);
1317 dz12 = _mm_sub_ps(iz1,jz2);
1318 dx20 = _mm_sub_ps(ix2,jx0);
1319 dy20 = _mm_sub_ps(iy2,jy0);
1320 dz20 = _mm_sub_ps(iz2,jz0);
1321 dx21 = _mm_sub_ps(ix2,jx1);
1322 dy21 = _mm_sub_ps(iy2,jy1);
1323 dz21 = _mm_sub_ps(iz2,jz1);
1324 dx22 = _mm_sub_ps(ix2,jx2);
1325 dy22 = _mm_sub_ps(iy2,jy2);
1326 dz22 = _mm_sub_ps(iz2,jz2);
1328 /* Calculate squared distance and things based on it */
1329 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1330 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1331 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1332 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1333 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1334 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1335 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1336 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1337 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1339 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1340 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1341 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1342 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1343 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1344 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1345 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1346 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1347 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1349 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1350 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1351 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1352 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1353 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1354 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1355 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1356 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1357 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1359 fjx0 = _mm_setzero_ps();
1360 fjy0 = _mm_setzero_ps();
1361 fjz0 = _mm_setzero_ps();
1362 fjx1 = _mm_setzero_ps();
1363 fjy1 = _mm_setzero_ps();
1364 fjz1 = _mm_setzero_ps();
1365 fjx2 = _mm_setzero_ps();
1366 fjy2 = _mm_setzero_ps();
1367 fjz2 = _mm_setzero_ps();
1369 /**************************
1370 * CALCULATE INTERACTIONS *
1371 **************************/
1373 if (gmx_mm_any_lt(rsq00,rcutoff2))
1376 r00 = _mm_mul_ps(rsq00,rinv00);
1378 /* REACTION-FIELD ELECTROSTATICS */
1379 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1381 /* LENNARD-JONES DISPERSION/REPULSION */
1383 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1384 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1385 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1386 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
1387 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1389 d = _mm_sub_ps(r00,rswitch);
1390 d = _mm_max_ps(d,_mm_setzero_ps());
1391 d2 = _mm_mul_ps(d,d);
1392 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1394 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1396 /* Evaluate switch function */
1397 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1398 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1399 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1401 fscal = _mm_add_ps(felec,fvdw);
1403 fscal = _mm_and_ps(fscal,cutoff_mask);
1405 /* Update vectorial force */
1406 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1407 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1408 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1410 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1411 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1412 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1416 /**************************
1417 * CALCULATE INTERACTIONS *
1418 **************************/
1420 if (gmx_mm_any_lt(rsq01,rcutoff2))
1423 /* REACTION-FIELD ELECTROSTATICS */
1424 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1426 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1430 fscal = _mm_and_ps(fscal,cutoff_mask);
1432 /* Update vectorial force */
1433 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1434 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1435 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1437 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1438 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1439 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1443 /**************************
1444 * CALCULATE INTERACTIONS *
1445 **************************/
1447 if (gmx_mm_any_lt(rsq02,rcutoff2))
1450 /* REACTION-FIELD ELECTROSTATICS */
1451 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1453 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1457 fscal = _mm_and_ps(fscal,cutoff_mask);
1459 /* Update vectorial force */
1460 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1461 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1462 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1464 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1465 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1466 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1470 /**************************
1471 * CALCULATE INTERACTIONS *
1472 **************************/
1474 if (gmx_mm_any_lt(rsq10,rcutoff2))
1477 /* REACTION-FIELD ELECTROSTATICS */
1478 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1480 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1484 fscal = _mm_and_ps(fscal,cutoff_mask);
1486 /* Update vectorial force */
1487 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1488 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1489 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1491 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1492 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1493 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1497 /**************************
1498 * CALCULATE INTERACTIONS *
1499 **************************/
1501 if (gmx_mm_any_lt(rsq11,rcutoff2))
1504 /* REACTION-FIELD ELECTROSTATICS */
1505 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1507 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1511 fscal = _mm_and_ps(fscal,cutoff_mask);
1513 /* Update vectorial force */
1514 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1515 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1516 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1518 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1519 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1520 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1524 /**************************
1525 * CALCULATE INTERACTIONS *
1526 **************************/
1528 if (gmx_mm_any_lt(rsq12,rcutoff2))
1531 /* REACTION-FIELD ELECTROSTATICS */
1532 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1534 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1538 fscal = _mm_and_ps(fscal,cutoff_mask);
1540 /* Update vectorial force */
1541 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1542 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1543 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1545 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1546 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1547 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1551 /**************************
1552 * CALCULATE INTERACTIONS *
1553 **************************/
1555 if (gmx_mm_any_lt(rsq20,rcutoff2))
1558 /* REACTION-FIELD ELECTROSTATICS */
1559 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1561 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1565 fscal = _mm_and_ps(fscal,cutoff_mask);
1567 /* Update vectorial force */
1568 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1569 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1570 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1572 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1573 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1574 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1578 /**************************
1579 * CALCULATE INTERACTIONS *
1580 **************************/
1582 if (gmx_mm_any_lt(rsq21,rcutoff2))
1585 /* REACTION-FIELD ELECTROSTATICS */
1586 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1588 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1592 fscal = _mm_and_ps(fscal,cutoff_mask);
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);
1605 /**************************
1606 * CALCULATE INTERACTIONS *
1607 **************************/
1609 if (gmx_mm_any_lt(rsq22,rcutoff2))
1612 /* REACTION-FIELD ELECTROSTATICS */
1613 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1615 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1619 fscal = _mm_and_ps(fscal,cutoff_mask);
1621 /* Update vectorial force */
1622 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1623 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1624 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1626 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1627 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1628 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1632 fjptrA = f+j_coord_offsetA;
1633 fjptrB = f+j_coord_offsetB;
1634 fjptrC = f+j_coord_offsetC;
1635 fjptrD = f+j_coord_offsetD;
1637 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1638 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1640 /* Inner loop uses 328 flops */
1643 if(jidx<j_index_end)
1646 /* Get j neighbor index, and coordinate index */
1647 jnrlistA = jjnr[jidx];
1648 jnrlistB = jjnr[jidx+1];
1649 jnrlistC = jjnr[jidx+2];
1650 jnrlistD = jjnr[jidx+3];
1651 /* Sign of each element will be negative for non-real atoms.
1652 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1653 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1655 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1656 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1657 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1658 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1659 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1660 j_coord_offsetA = DIM*jnrA;
1661 j_coord_offsetB = DIM*jnrB;
1662 j_coord_offsetC = DIM*jnrC;
1663 j_coord_offsetD = DIM*jnrD;
1665 /* load j atom coordinates */
1666 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1667 x+j_coord_offsetC,x+j_coord_offsetD,
1668 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1670 /* Calculate displacement vector */
1671 dx00 = _mm_sub_ps(ix0,jx0);
1672 dy00 = _mm_sub_ps(iy0,jy0);
1673 dz00 = _mm_sub_ps(iz0,jz0);
1674 dx01 = _mm_sub_ps(ix0,jx1);
1675 dy01 = _mm_sub_ps(iy0,jy1);
1676 dz01 = _mm_sub_ps(iz0,jz1);
1677 dx02 = _mm_sub_ps(ix0,jx2);
1678 dy02 = _mm_sub_ps(iy0,jy2);
1679 dz02 = _mm_sub_ps(iz0,jz2);
1680 dx10 = _mm_sub_ps(ix1,jx0);
1681 dy10 = _mm_sub_ps(iy1,jy0);
1682 dz10 = _mm_sub_ps(iz1,jz0);
1683 dx11 = _mm_sub_ps(ix1,jx1);
1684 dy11 = _mm_sub_ps(iy1,jy1);
1685 dz11 = _mm_sub_ps(iz1,jz1);
1686 dx12 = _mm_sub_ps(ix1,jx2);
1687 dy12 = _mm_sub_ps(iy1,jy2);
1688 dz12 = _mm_sub_ps(iz1,jz2);
1689 dx20 = _mm_sub_ps(ix2,jx0);
1690 dy20 = _mm_sub_ps(iy2,jy0);
1691 dz20 = _mm_sub_ps(iz2,jz0);
1692 dx21 = _mm_sub_ps(ix2,jx1);
1693 dy21 = _mm_sub_ps(iy2,jy1);
1694 dz21 = _mm_sub_ps(iz2,jz1);
1695 dx22 = _mm_sub_ps(ix2,jx2);
1696 dy22 = _mm_sub_ps(iy2,jy2);
1697 dz22 = _mm_sub_ps(iz2,jz2);
1699 /* Calculate squared distance and things based on it */
1700 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1701 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1702 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1703 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1704 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1705 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1706 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1707 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1708 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1710 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1711 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1712 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1713 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1714 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1715 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1716 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1717 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1718 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1720 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1721 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1722 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1723 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1724 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1725 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1726 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1727 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1728 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1730 fjx0 = _mm_setzero_ps();
1731 fjy0 = _mm_setzero_ps();
1732 fjz0 = _mm_setzero_ps();
1733 fjx1 = _mm_setzero_ps();
1734 fjy1 = _mm_setzero_ps();
1735 fjz1 = _mm_setzero_ps();
1736 fjx2 = _mm_setzero_ps();
1737 fjy2 = _mm_setzero_ps();
1738 fjz2 = _mm_setzero_ps();
1740 /**************************
1741 * CALCULATE INTERACTIONS *
1742 **************************/
1744 if (gmx_mm_any_lt(rsq00,rcutoff2))
1747 r00 = _mm_mul_ps(rsq00,rinv00);
1748 r00 = _mm_andnot_ps(dummy_mask,r00);
1750 /* REACTION-FIELD ELECTROSTATICS */
1751 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1753 /* LENNARD-JONES DISPERSION/REPULSION */
1755 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1756 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1757 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1758 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
1759 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1761 d = _mm_sub_ps(r00,rswitch);
1762 d = _mm_max_ps(d,_mm_setzero_ps());
1763 d2 = _mm_mul_ps(d,d);
1764 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1766 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1768 /* Evaluate switch function */
1769 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1770 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1771 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1773 fscal = _mm_add_ps(felec,fvdw);
1775 fscal = _mm_and_ps(fscal,cutoff_mask);
1777 fscal = _mm_andnot_ps(dummy_mask,fscal);
1779 /* Update vectorial force */
1780 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1781 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1782 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1784 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1785 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1786 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1790 /**************************
1791 * CALCULATE INTERACTIONS *
1792 **************************/
1794 if (gmx_mm_any_lt(rsq01,rcutoff2))
1797 /* REACTION-FIELD ELECTROSTATICS */
1798 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1800 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1804 fscal = _mm_and_ps(fscal,cutoff_mask);
1806 fscal = _mm_andnot_ps(dummy_mask,fscal);
1808 /* Update vectorial force */
1809 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1810 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1811 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1813 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1814 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1815 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1819 /**************************
1820 * CALCULATE INTERACTIONS *
1821 **************************/
1823 if (gmx_mm_any_lt(rsq02,rcutoff2))
1826 /* REACTION-FIELD ELECTROSTATICS */
1827 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1829 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1833 fscal = _mm_and_ps(fscal,cutoff_mask);
1835 fscal = _mm_andnot_ps(dummy_mask,fscal);
1837 /* Update vectorial force */
1838 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1839 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1840 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1842 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1843 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1844 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1848 /**************************
1849 * CALCULATE INTERACTIONS *
1850 **************************/
1852 if (gmx_mm_any_lt(rsq10,rcutoff2))
1855 /* REACTION-FIELD ELECTROSTATICS */
1856 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1858 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1862 fscal = _mm_and_ps(fscal,cutoff_mask);
1864 fscal = _mm_andnot_ps(dummy_mask,fscal);
1866 /* Update vectorial force */
1867 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1868 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1869 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1871 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1872 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1873 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1877 /**************************
1878 * CALCULATE INTERACTIONS *
1879 **************************/
1881 if (gmx_mm_any_lt(rsq11,rcutoff2))
1884 /* REACTION-FIELD ELECTROSTATICS */
1885 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1887 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1891 fscal = _mm_and_ps(fscal,cutoff_mask);
1893 fscal = _mm_andnot_ps(dummy_mask,fscal);
1895 /* Update vectorial force */
1896 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1897 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1898 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1900 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1901 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1902 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1906 /**************************
1907 * CALCULATE INTERACTIONS *
1908 **************************/
1910 if (gmx_mm_any_lt(rsq12,rcutoff2))
1913 /* REACTION-FIELD ELECTROSTATICS */
1914 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1916 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1920 fscal = _mm_and_ps(fscal,cutoff_mask);
1922 fscal = _mm_andnot_ps(dummy_mask,fscal);
1924 /* Update vectorial force */
1925 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1926 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1927 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1929 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1930 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1931 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1935 /**************************
1936 * CALCULATE INTERACTIONS *
1937 **************************/
1939 if (gmx_mm_any_lt(rsq20,rcutoff2))
1942 /* REACTION-FIELD ELECTROSTATICS */
1943 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1945 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1949 fscal = _mm_and_ps(fscal,cutoff_mask);
1951 fscal = _mm_andnot_ps(dummy_mask,fscal);
1953 /* Update vectorial force */
1954 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1955 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1956 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1958 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1959 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1960 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1964 /**************************
1965 * CALCULATE INTERACTIONS *
1966 **************************/
1968 if (gmx_mm_any_lt(rsq21,rcutoff2))
1971 /* REACTION-FIELD ELECTROSTATICS */
1972 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1974 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1978 fscal = _mm_and_ps(fscal,cutoff_mask);
1980 fscal = _mm_andnot_ps(dummy_mask,fscal);
1982 /* Update vectorial force */
1983 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1984 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1985 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1987 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1988 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1989 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1993 /**************************
1994 * CALCULATE INTERACTIONS *
1995 **************************/
1997 if (gmx_mm_any_lt(rsq22,rcutoff2))
2000 /* REACTION-FIELD ELECTROSTATICS */
2001 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
2003 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2007 fscal = _mm_and_ps(fscal,cutoff_mask);
2009 fscal = _mm_andnot_ps(dummy_mask,fscal);
2011 /* Update vectorial force */
2012 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2013 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2014 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2016 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2017 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2018 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2022 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2023 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2024 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2025 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2027 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2028 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2030 /* Inner loop uses 329 flops */
2033 /* End of innermost loop */
2035 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2036 f+i_coord_offset,fshift+i_shift_offset);
2038 /* Increment number of inner iterations */
2039 inneriter += j_index_end - j_index_start;
2041 /* Outer loop uses 18 flops */
2044 /* Increment number of outer iterations */
2047 /* Update outer/inner flops */
2049 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*329);