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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_VF_avx_128_fma_single
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwLJ_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);
115 __m128i ifour = _mm_set1_epi32(4);
116 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
118 __m128 dummy_mask,cutoff_mask;
119 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
120 __m128 one = _mm_set1_ps(1.0);
121 __m128 two = _mm_set1_ps(2.0);
127 jindex = nlist->jindex;
129 shiftidx = nlist->shift;
131 shiftvec = fr->shift_vec[0];
132 fshift = fr->fshift[0];
133 facel = _mm_set1_ps(fr->epsfac);
134 charge = mdatoms->chargeA;
135 nvdwtype = fr->ntype;
137 vdwtype = mdatoms->typeA;
139 vftab = kernel_data->table_elec->data;
140 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
142 /* Setup water-specific parameters */
143 inr = nlist->iinr[0];
144 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
145 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
146 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
147 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
149 jq0 = _mm_set1_ps(charge[inr+0]);
150 jq1 = _mm_set1_ps(charge[inr+1]);
151 jq2 = _mm_set1_ps(charge[inr+2]);
152 vdwjidx0A = 2*vdwtype[inr+0];
153 qq00 = _mm_mul_ps(iq0,jq0);
154 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
155 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
156 qq01 = _mm_mul_ps(iq0,jq1);
157 qq02 = _mm_mul_ps(iq0,jq2);
158 qq10 = _mm_mul_ps(iq1,jq0);
159 qq11 = _mm_mul_ps(iq1,jq1);
160 qq12 = _mm_mul_ps(iq1,jq2);
161 qq20 = _mm_mul_ps(iq2,jq0);
162 qq21 = _mm_mul_ps(iq2,jq1);
163 qq22 = _mm_mul_ps(iq2,jq2);
165 /* Avoid stupid compiler warnings */
166 jnrA = jnrB = jnrC = jnrD = 0;
175 for(iidx=0;iidx<4*DIM;iidx++)
180 /* Start outer loop over neighborlists */
181 for(iidx=0; iidx<nri; iidx++)
183 /* Load shift vector for this list */
184 i_shift_offset = DIM*shiftidx[iidx];
186 /* Load limits for loop over neighbors */
187 j_index_start = jindex[iidx];
188 j_index_end = jindex[iidx+1];
190 /* Get outer coordinate index */
192 i_coord_offset = DIM*inr;
194 /* Load i particle coords and add shift vector */
195 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
196 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
198 fix0 = _mm_setzero_ps();
199 fiy0 = _mm_setzero_ps();
200 fiz0 = _mm_setzero_ps();
201 fix1 = _mm_setzero_ps();
202 fiy1 = _mm_setzero_ps();
203 fiz1 = _mm_setzero_ps();
204 fix2 = _mm_setzero_ps();
205 fiy2 = _mm_setzero_ps();
206 fiz2 = _mm_setzero_ps();
208 /* Reset potential sums */
209 velecsum = _mm_setzero_ps();
210 vvdwsum = _mm_setzero_ps();
212 /* Start inner kernel loop */
213 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
216 /* Get j neighbor index, and coordinate index */
221 j_coord_offsetA = DIM*jnrA;
222 j_coord_offsetB = DIM*jnrB;
223 j_coord_offsetC = DIM*jnrC;
224 j_coord_offsetD = DIM*jnrD;
226 /* load j atom coordinates */
227 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
228 x+j_coord_offsetC,x+j_coord_offsetD,
229 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
231 /* Calculate displacement vector */
232 dx00 = _mm_sub_ps(ix0,jx0);
233 dy00 = _mm_sub_ps(iy0,jy0);
234 dz00 = _mm_sub_ps(iz0,jz0);
235 dx01 = _mm_sub_ps(ix0,jx1);
236 dy01 = _mm_sub_ps(iy0,jy1);
237 dz01 = _mm_sub_ps(iz0,jz1);
238 dx02 = _mm_sub_ps(ix0,jx2);
239 dy02 = _mm_sub_ps(iy0,jy2);
240 dz02 = _mm_sub_ps(iz0,jz2);
241 dx10 = _mm_sub_ps(ix1,jx0);
242 dy10 = _mm_sub_ps(iy1,jy0);
243 dz10 = _mm_sub_ps(iz1,jz0);
244 dx11 = _mm_sub_ps(ix1,jx1);
245 dy11 = _mm_sub_ps(iy1,jy1);
246 dz11 = _mm_sub_ps(iz1,jz1);
247 dx12 = _mm_sub_ps(ix1,jx2);
248 dy12 = _mm_sub_ps(iy1,jy2);
249 dz12 = _mm_sub_ps(iz1,jz2);
250 dx20 = _mm_sub_ps(ix2,jx0);
251 dy20 = _mm_sub_ps(iy2,jy0);
252 dz20 = _mm_sub_ps(iz2,jz0);
253 dx21 = _mm_sub_ps(ix2,jx1);
254 dy21 = _mm_sub_ps(iy2,jy1);
255 dz21 = _mm_sub_ps(iz2,jz1);
256 dx22 = _mm_sub_ps(ix2,jx2);
257 dy22 = _mm_sub_ps(iy2,jy2);
258 dz22 = _mm_sub_ps(iz2,jz2);
260 /* Calculate squared distance and things based on it */
261 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
262 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
263 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
264 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
265 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
266 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
267 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
268 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
269 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
271 rinv00 = gmx_mm_invsqrt_ps(rsq00);
272 rinv01 = gmx_mm_invsqrt_ps(rsq01);
273 rinv02 = gmx_mm_invsqrt_ps(rsq02);
274 rinv10 = gmx_mm_invsqrt_ps(rsq10);
275 rinv11 = gmx_mm_invsqrt_ps(rsq11);
276 rinv12 = gmx_mm_invsqrt_ps(rsq12);
277 rinv20 = gmx_mm_invsqrt_ps(rsq20);
278 rinv21 = gmx_mm_invsqrt_ps(rsq21);
279 rinv22 = gmx_mm_invsqrt_ps(rsq22);
281 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
283 fjx0 = _mm_setzero_ps();
284 fjy0 = _mm_setzero_ps();
285 fjz0 = _mm_setzero_ps();
286 fjx1 = _mm_setzero_ps();
287 fjy1 = _mm_setzero_ps();
288 fjz1 = _mm_setzero_ps();
289 fjx2 = _mm_setzero_ps();
290 fjy2 = _mm_setzero_ps();
291 fjz2 = _mm_setzero_ps();
293 /**************************
294 * CALCULATE INTERACTIONS *
295 **************************/
297 r00 = _mm_mul_ps(rsq00,rinv00);
299 /* Calculate table index by multiplying r with table scale and truncate to integer */
300 rt = _mm_mul_ps(r00,vftabscale);
301 vfitab = _mm_cvttps_epi32(rt);
303 vfeps = _mm_frcz_ps(rt);
305 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
307 twovfeps = _mm_add_ps(vfeps,vfeps);
308 vfitab = _mm_slli_epi32(vfitab,2);
310 /* CUBIC SPLINE TABLE ELECTROSTATICS */
311 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
312 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
313 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
314 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
315 _MM_TRANSPOSE4_PS(Y,F,G,H);
316 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
317 VV = _mm_macc_ps(vfeps,Fp,Y);
318 velec = _mm_mul_ps(qq00,VV);
319 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
320 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
322 /* LENNARD-JONES DISPERSION/REPULSION */
324 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
325 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
326 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
327 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
328 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
330 /* Update potential sum for this i atom from the interaction with this j atom. */
331 velecsum = _mm_add_ps(velecsum,velec);
332 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
334 fscal = _mm_add_ps(felec,fvdw);
336 /* Update vectorial force */
337 fix0 = _mm_macc_ps(dx00,fscal,fix0);
338 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
339 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
341 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
342 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
343 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
345 /**************************
346 * CALCULATE INTERACTIONS *
347 **************************/
349 r01 = _mm_mul_ps(rsq01,rinv01);
351 /* Calculate table index by multiplying r with table scale and truncate to integer */
352 rt = _mm_mul_ps(r01,vftabscale);
353 vfitab = _mm_cvttps_epi32(rt);
355 vfeps = _mm_frcz_ps(rt);
357 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
359 twovfeps = _mm_add_ps(vfeps,vfeps);
360 vfitab = _mm_slli_epi32(vfitab,2);
362 /* CUBIC SPLINE TABLE ELECTROSTATICS */
363 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
364 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
365 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
366 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
367 _MM_TRANSPOSE4_PS(Y,F,G,H);
368 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
369 VV = _mm_macc_ps(vfeps,Fp,Y);
370 velec = _mm_mul_ps(qq01,VV);
371 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
372 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
374 /* Update potential sum for this i atom from the interaction with this j atom. */
375 velecsum = _mm_add_ps(velecsum,velec);
379 /* Update vectorial force */
380 fix0 = _mm_macc_ps(dx01,fscal,fix0);
381 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
382 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
384 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
385 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
386 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
388 /**************************
389 * CALCULATE INTERACTIONS *
390 **************************/
392 r02 = _mm_mul_ps(rsq02,rinv02);
394 /* Calculate table index by multiplying r with table scale and truncate to integer */
395 rt = _mm_mul_ps(r02,vftabscale);
396 vfitab = _mm_cvttps_epi32(rt);
398 vfeps = _mm_frcz_ps(rt);
400 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
402 twovfeps = _mm_add_ps(vfeps,vfeps);
403 vfitab = _mm_slli_epi32(vfitab,2);
405 /* CUBIC SPLINE TABLE ELECTROSTATICS */
406 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
407 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
408 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
409 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
410 _MM_TRANSPOSE4_PS(Y,F,G,H);
411 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
412 VV = _mm_macc_ps(vfeps,Fp,Y);
413 velec = _mm_mul_ps(qq02,VV);
414 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
415 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
417 /* Update potential sum for this i atom from the interaction with this j atom. */
418 velecsum = _mm_add_ps(velecsum,velec);
422 /* Update vectorial force */
423 fix0 = _mm_macc_ps(dx02,fscal,fix0);
424 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
425 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
427 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
428 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
429 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
431 /**************************
432 * CALCULATE INTERACTIONS *
433 **************************/
435 r10 = _mm_mul_ps(rsq10,rinv10);
437 /* Calculate table index by multiplying r with table scale and truncate to integer */
438 rt = _mm_mul_ps(r10,vftabscale);
439 vfitab = _mm_cvttps_epi32(rt);
441 vfeps = _mm_frcz_ps(rt);
443 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
445 twovfeps = _mm_add_ps(vfeps,vfeps);
446 vfitab = _mm_slli_epi32(vfitab,2);
448 /* CUBIC SPLINE TABLE ELECTROSTATICS */
449 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
450 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
451 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
452 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
453 _MM_TRANSPOSE4_PS(Y,F,G,H);
454 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
455 VV = _mm_macc_ps(vfeps,Fp,Y);
456 velec = _mm_mul_ps(qq10,VV);
457 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
458 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
460 /* Update potential sum for this i atom from the interaction with this j atom. */
461 velecsum = _mm_add_ps(velecsum,velec);
465 /* Update vectorial force */
466 fix1 = _mm_macc_ps(dx10,fscal,fix1);
467 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
468 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
470 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
471 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
472 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
474 /**************************
475 * CALCULATE INTERACTIONS *
476 **************************/
478 r11 = _mm_mul_ps(rsq11,rinv11);
480 /* Calculate table index by multiplying r with table scale and truncate to integer */
481 rt = _mm_mul_ps(r11,vftabscale);
482 vfitab = _mm_cvttps_epi32(rt);
484 vfeps = _mm_frcz_ps(rt);
486 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
488 twovfeps = _mm_add_ps(vfeps,vfeps);
489 vfitab = _mm_slli_epi32(vfitab,2);
491 /* CUBIC SPLINE TABLE ELECTROSTATICS */
492 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
493 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
494 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
495 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
496 _MM_TRANSPOSE4_PS(Y,F,G,H);
497 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
498 VV = _mm_macc_ps(vfeps,Fp,Y);
499 velec = _mm_mul_ps(qq11,VV);
500 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
501 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
503 /* Update potential sum for this i atom from the interaction with this j atom. */
504 velecsum = _mm_add_ps(velecsum,velec);
508 /* Update vectorial force */
509 fix1 = _mm_macc_ps(dx11,fscal,fix1);
510 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
511 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
513 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
514 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
515 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
517 /**************************
518 * CALCULATE INTERACTIONS *
519 **************************/
521 r12 = _mm_mul_ps(rsq12,rinv12);
523 /* Calculate table index by multiplying r with table scale and truncate to integer */
524 rt = _mm_mul_ps(r12,vftabscale);
525 vfitab = _mm_cvttps_epi32(rt);
527 vfeps = _mm_frcz_ps(rt);
529 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
531 twovfeps = _mm_add_ps(vfeps,vfeps);
532 vfitab = _mm_slli_epi32(vfitab,2);
534 /* CUBIC SPLINE TABLE ELECTROSTATICS */
535 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
536 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
537 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
538 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
539 _MM_TRANSPOSE4_PS(Y,F,G,H);
540 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
541 VV = _mm_macc_ps(vfeps,Fp,Y);
542 velec = _mm_mul_ps(qq12,VV);
543 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
544 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
546 /* Update potential sum for this i atom from the interaction with this j atom. */
547 velecsum = _mm_add_ps(velecsum,velec);
551 /* Update vectorial force */
552 fix1 = _mm_macc_ps(dx12,fscal,fix1);
553 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
554 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
556 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
557 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
558 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
560 /**************************
561 * CALCULATE INTERACTIONS *
562 **************************/
564 r20 = _mm_mul_ps(rsq20,rinv20);
566 /* Calculate table index by multiplying r with table scale and truncate to integer */
567 rt = _mm_mul_ps(r20,vftabscale);
568 vfitab = _mm_cvttps_epi32(rt);
570 vfeps = _mm_frcz_ps(rt);
572 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
574 twovfeps = _mm_add_ps(vfeps,vfeps);
575 vfitab = _mm_slli_epi32(vfitab,2);
577 /* CUBIC SPLINE TABLE ELECTROSTATICS */
578 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
579 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
580 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
581 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
582 _MM_TRANSPOSE4_PS(Y,F,G,H);
583 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
584 VV = _mm_macc_ps(vfeps,Fp,Y);
585 velec = _mm_mul_ps(qq20,VV);
586 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
587 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
589 /* Update potential sum for this i atom from the interaction with this j atom. */
590 velecsum = _mm_add_ps(velecsum,velec);
594 /* Update vectorial force */
595 fix2 = _mm_macc_ps(dx20,fscal,fix2);
596 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
597 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
599 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
600 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
601 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
603 /**************************
604 * CALCULATE INTERACTIONS *
605 **************************/
607 r21 = _mm_mul_ps(rsq21,rinv21);
609 /* Calculate table index by multiplying r with table scale and truncate to integer */
610 rt = _mm_mul_ps(r21,vftabscale);
611 vfitab = _mm_cvttps_epi32(rt);
613 vfeps = _mm_frcz_ps(rt);
615 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
617 twovfeps = _mm_add_ps(vfeps,vfeps);
618 vfitab = _mm_slli_epi32(vfitab,2);
620 /* CUBIC SPLINE TABLE ELECTROSTATICS */
621 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
622 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
623 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
624 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
625 _MM_TRANSPOSE4_PS(Y,F,G,H);
626 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
627 VV = _mm_macc_ps(vfeps,Fp,Y);
628 velec = _mm_mul_ps(qq21,VV);
629 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
630 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
632 /* Update potential sum for this i atom from the interaction with this j atom. */
633 velecsum = _mm_add_ps(velecsum,velec);
637 /* Update vectorial force */
638 fix2 = _mm_macc_ps(dx21,fscal,fix2);
639 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
640 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
642 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
643 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
644 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
646 /**************************
647 * CALCULATE INTERACTIONS *
648 **************************/
650 r22 = _mm_mul_ps(rsq22,rinv22);
652 /* Calculate table index by multiplying r with table scale and truncate to integer */
653 rt = _mm_mul_ps(r22,vftabscale);
654 vfitab = _mm_cvttps_epi32(rt);
656 vfeps = _mm_frcz_ps(rt);
658 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
660 twovfeps = _mm_add_ps(vfeps,vfeps);
661 vfitab = _mm_slli_epi32(vfitab,2);
663 /* CUBIC SPLINE TABLE ELECTROSTATICS */
664 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
665 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
666 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
667 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
668 _MM_TRANSPOSE4_PS(Y,F,G,H);
669 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
670 VV = _mm_macc_ps(vfeps,Fp,Y);
671 velec = _mm_mul_ps(qq22,VV);
672 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
673 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
675 /* Update potential sum for this i atom from the interaction with this j atom. */
676 velecsum = _mm_add_ps(velecsum,velec);
680 /* Update vectorial force */
681 fix2 = _mm_macc_ps(dx22,fscal,fix2);
682 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
683 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
685 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
686 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
687 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
689 fjptrA = f+j_coord_offsetA;
690 fjptrB = f+j_coord_offsetB;
691 fjptrC = f+j_coord_offsetC;
692 fjptrD = f+j_coord_offsetD;
694 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
695 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
697 /* Inner loop uses 427 flops */
703 /* Get j neighbor index, and coordinate index */
704 jnrlistA = jjnr[jidx];
705 jnrlistB = jjnr[jidx+1];
706 jnrlistC = jjnr[jidx+2];
707 jnrlistD = jjnr[jidx+3];
708 /* Sign of each element will be negative for non-real atoms.
709 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
710 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
712 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
713 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
714 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
715 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
716 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
717 j_coord_offsetA = DIM*jnrA;
718 j_coord_offsetB = DIM*jnrB;
719 j_coord_offsetC = DIM*jnrC;
720 j_coord_offsetD = DIM*jnrD;
722 /* load j atom coordinates */
723 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
724 x+j_coord_offsetC,x+j_coord_offsetD,
725 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
727 /* Calculate displacement vector */
728 dx00 = _mm_sub_ps(ix0,jx0);
729 dy00 = _mm_sub_ps(iy0,jy0);
730 dz00 = _mm_sub_ps(iz0,jz0);
731 dx01 = _mm_sub_ps(ix0,jx1);
732 dy01 = _mm_sub_ps(iy0,jy1);
733 dz01 = _mm_sub_ps(iz0,jz1);
734 dx02 = _mm_sub_ps(ix0,jx2);
735 dy02 = _mm_sub_ps(iy0,jy2);
736 dz02 = _mm_sub_ps(iz0,jz2);
737 dx10 = _mm_sub_ps(ix1,jx0);
738 dy10 = _mm_sub_ps(iy1,jy0);
739 dz10 = _mm_sub_ps(iz1,jz0);
740 dx11 = _mm_sub_ps(ix1,jx1);
741 dy11 = _mm_sub_ps(iy1,jy1);
742 dz11 = _mm_sub_ps(iz1,jz1);
743 dx12 = _mm_sub_ps(ix1,jx2);
744 dy12 = _mm_sub_ps(iy1,jy2);
745 dz12 = _mm_sub_ps(iz1,jz2);
746 dx20 = _mm_sub_ps(ix2,jx0);
747 dy20 = _mm_sub_ps(iy2,jy0);
748 dz20 = _mm_sub_ps(iz2,jz0);
749 dx21 = _mm_sub_ps(ix2,jx1);
750 dy21 = _mm_sub_ps(iy2,jy1);
751 dz21 = _mm_sub_ps(iz2,jz1);
752 dx22 = _mm_sub_ps(ix2,jx2);
753 dy22 = _mm_sub_ps(iy2,jy2);
754 dz22 = _mm_sub_ps(iz2,jz2);
756 /* Calculate squared distance and things based on it */
757 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
758 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
759 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
760 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
761 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
762 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
763 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
764 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
765 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
767 rinv00 = gmx_mm_invsqrt_ps(rsq00);
768 rinv01 = gmx_mm_invsqrt_ps(rsq01);
769 rinv02 = gmx_mm_invsqrt_ps(rsq02);
770 rinv10 = gmx_mm_invsqrt_ps(rsq10);
771 rinv11 = gmx_mm_invsqrt_ps(rsq11);
772 rinv12 = gmx_mm_invsqrt_ps(rsq12);
773 rinv20 = gmx_mm_invsqrt_ps(rsq20);
774 rinv21 = gmx_mm_invsqrt_ps(rsq21);
775 rinv22 = gmx_mm_invsqrt_ps(rsq22);
777 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
779 fjx0 = _mm_setzero_ps();
780 fjy0 = _mm_setzero_ps();
781 fjz0 = _mm_setzero_ps();
782 fjx1 = _mm_setzero_ps();
783 fjy1 = _mm_setzero_ps();
784 fjz1 = _mm_setzero_ps();
785 fjx2 = _mm_setzero_ps();
786 fjy2 = _mm_setzero_ps();
787 fjz2 = _mm_setzero_ps();
789 /**************************
790 * CALCULATE INTERACTIONS *
791 **************************/
793 r00 = _mm_mul_ps(rsq00,rinv00);
794 r00 = _mm_andnot_ps(dummy_mask,r00);
796 /* Calculate table index by multiplying r with table scale and truncate to integer */
797 rt = _mm_mul_ps(r00,vftabscale);
798 vfitab = _mm_cvttps_epi32(rt);
800 vfeps = _mm_frcz_ps(rt);
802 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
804 twovfeps = _mm_add_ps(vfeps,vfeps);
805 vfitab = _mm_slli_epi32(vfitab,2);
807 /* CUBIC SPLINE TABLE ELECTROSTATICS */
808 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
809 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
810 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
811 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
812 _MM_TRANSPOSE4_PS(Y,F,G,H);
813 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
814 VV = _mm_macc_ps(vfeps,Fp,Y);
815 velec = _mm_mul_ps(qq00,VV);
816 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
817 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
819 /* LENNARD-JONES DISPERSION/REPULSION */
821 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
822 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
823 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
824 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
825 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
827 /* Update potential sum for this i atom from the interaction with this j atom. */
828 velec = _mm_andnot_ps(dummy_mask,velec);
829 velecsum = _mm_add_ps(velecsum,velec);
830 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
831 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
833 fscal = _mm_add_ps(felec,fvdw);
835 fscal = _mm_andnot_ps(dummy_mask,fscal);
837 /* Update vectorial force */
838 fix0 = _mm_macc_ps(dx00,fscal,fix0);
839 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
840 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
842 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
843 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
844 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
846 /**************************
847 * CALCULATE INTERACTIONS *
848 **************************/
850 r01 = _mm_mul_ps(rsq01,rinv01);
851 r01 = _mm_andnot_ps(dummy_mask,r01);
853 /* Calculate table index by multiplying r with table scale and truncate to integer */
854 rt = _mm_mul_ps(r01,vftabscale);
855 vfitab = _mm_cvttps_epi32(rt);
857 vfeps = _mm_frcz_ps(rt);
859 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
861 twovfeps = _mm_add_ps(vfeps,vfeps);
862 vfitab = _mm_slli_epi32(vfitab,2);
864 /* CUBIC SPLINE TABLE ELECTROSTATICS */
865 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
866 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
867 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
868 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
869 _MM_TRANSPOSE4_PS(Y,F,G,H);
870 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
871 VV = _mm_macc_ps(vfeps,Fp,Y);
872 velec = _mm_mul_ps(qq01,VV);
873 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
874 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
876 /* Update potential sum for this i atom from the interaction with this j atom. */
877 velec = _mm_andnot_ps(dummy_mask,velec);
878 velecsum = _mm_add_ps(velecsum,velec);
882 fscal = _mm_andnot_ps(dummy_mask,fscal);
884 /* Update vectorial force */
885 fix0 = _mm_macc_ps(dx01,fscal,fix0);
886 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
887 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
889 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
890 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
891 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
893 /**************************
894 * CALCULATE INTERACTIONS *
895 **************************/
897 r02 = _mm_mul_ps(rsq02,rinv02);
898 r02 = _mm_andnot_ps(dummy_mask,r02);
900 /* Calculate table index by multiplying r with table scale and truncate to integer */
901 rt = _mm_mul_ps(r02,vftabscale);
902 vfitab = _mm_cvttps_epi32(rt);
904 vfeps = _mm_frcz_ps(rt);
906 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
908 twovfeps = _mm_add_ps(vfeps,vfeps);
909 vfitab = _mm_slli_epi32(vfitab,2);
911 /* CUBIC SPLINE TABLE ELECTROSTATICS */
912 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
913 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
914 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
915 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
916 _MM_TRANSPOSE4_PS(Y,F,G,H);
917 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
918 VV = _mm_macc_ps(vfeps,Fp,Y);
919 velec = _mm_mul_ps(qq02,VV);
920 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
921 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
923 /* Update potential sum for this i atom from the interaction with this j atom. */
924 velec = _mm_andnot_ps(dummy_mask,velec);
925 velecsum = _mm_add_ps(velecsum,velec);
929 fscal = _mm_andnot_ps(dummy_mask,fscal);
931 /* Update vectorial force */
932 fix0 = _mm_macc_ps(dx02,fscal,fix0);
933 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
934 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
936 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
937 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
938 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
940 /**************************
941 * CALCULATE INTERACTIONS *
942 **************************/
944 r10 = _mm_mul_ps(rsq10,rinv10);
945 r10 = _mm_andnot_ps(dummy_mask,r10);
947 /* Calculate table index by multiplying r with table scale and truncate to integer */
948 rt = _mm_mul_ps(r10,vftabscale);
949 vfitab = _mm_cvttps_epi32(rt);
951 vfeps = _mm_frcz_ps(rt);
953 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
955 twovfeps = _mm_add_ps(vfeps,vfeps);
956 vfitab = _mm_slli_epi32(vfitab,2);
958 /* CUBIC SPLINE TABLE ELECTROSTATICS */
959 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
960 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
961 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
962 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
963 _MM_TRANSPOSE4_PS(Y,F,G,H);
964 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
965 VV = _mm_macc_ps(vfeps,Fp,Y);
966 velec = _mm_mul_ps(qq10,VV);
967 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
968 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
970 /* Update potential sum for this i atom from the interaction with this j atom. */
971 velec = _mm_andnot_ps(dummy_mask,velec);
972 velecsum = _mm_add_ps(velecsum,velec);
976 fscal = _mm_andnot_ps(dummy_mask,fscal);
978 /* Update vectorial force */
979 fix1 = _mm_macc_ps(dx10,fscal,fix1);
980 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
981 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
983 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
984 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
985 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
987 /**************************
988 * CALCULATE INTERACTIONS *
989 **************************/
991 r11 = _mm_mul_ps(rsq11,rinv11);
992 r11 = _mm_andnot_ps(dummy_mask,r11);
994 /* Calculate table index by multiplying r with table scale and truncate to integer */
995 rt = _mm_mul_ps(r11,vftabscale);
996 vfitab = _mm_cvttps_epi32(rt);
998 vfeps = _mm_frcz_ps(rt);
1000 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1002 twovfeps = _mm_add_ps(vfeps,vfeps);
1003 vfitab = _mm_slli_epi32(vfitab,2);
1005 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1006 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1007 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1008 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1009 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1010 _MM_TRANSPOSE4_PS(Y,F,G,H);
1011 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1012 VV = _mm_macc_ps(vfeps,Fp,Y);
1013 velec = _mm_mul_ps(qq11,VV);
1014 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1015 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1017 /* Update potential sum for this i atom from the interaction with this j atom. */
1018 velec = _mm_andnot_ps(dummy_mask,velec);
1019 velecsum = _mm_add_ps(velecsum,velec);
1023 fscal = _mm_andnot_ps(dummy_mask,fscal);
1025 /* Update vectorial force */
1026 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1027 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1028 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1030 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1031 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1032 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1034 /**************************
1035 * CALCULATE INTERACTIONS *
1036 **************************/
1038 r12 = _mm_mul_ps(rsq12,rinv12);
1039 r12 = _mm_andnot_ps(dummy_mask,r12);
1041 /* Calculate table index by multiplying r with table scale and truncate to integer */
1042 rt = _mm_mul_ps(r12,vftabscale);
1043 vfitab = _mm_cvttps_epi32(rt);
1045 vfeps = _mm_frcz_ps(rt);
1047 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1049 twovfeps = _mm_add_ps(vfeps,vfeps);
1050 vfitab = _mm_slli_epi32(vfitab,2);
1052 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1053 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1054 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1055 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1056 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1057 _MM_TRANSPOSE4_PS(Y,F,G,H);
1058 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1059 VV = _mm_macc_ps(vfeps,Fp,Y);
1060 velec = _mm_mul_ps(qq12,VV);
1061 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1062 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1064 /* Update potential sum for this i atom from the interaction with this j atom. */
1065 velec = _mm_andnot_ps(dummy_mask,velec);
1066 velecsum = _mm_add_ps(velecsum,velec);
1070 fscal = _mm_andnot_ps(dummy_mask,fscal);
1072 /* Update vectorial force */
1073 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1074 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1075 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1077 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1078 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1079 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1081 /**************************
1082 * CALCULATE INTERACTIONS *
1083 **************************/
1085 r20 = _mm_mul_ps(rsq20,rinv20);
1086 r20 = _mm_andnot_ps(dummy_mask,r20);
1088 /* Calculate table index by multiplying r with table scale and truncate to integer */
1089 rt = _mm_mul_ps(r20,vftabscale);
1090 vfitab = _mm_cvttps_epi32(rt);
1092 vfeps = _mm_frcz_ps(rt);
1094 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1096 twovfeps = _mm_add_ps(vfeps,vfeps);
1097 vfitab = _mm_slli_epi32(vfitab,2);
1099 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1100 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1101 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1102 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1103 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1104 _MM_TRANSPOSE4_PS(Y,F,G,H);
1105 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1106 VV = _mm_macc_ps(vfeps,Fp,Y);
1107 velec = _mm_mul_ps(qq20,VV);
1108 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1109 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1111 /* Update potential sum for this i atom from the interaction with this j atom. */
1112 velec = _mm_andnot_ps(dummy_mask,velec);
1113 velecsum = _mm_add_ps(velecsum,velec);
1117 fscal = _mm_andnot_ps(dummy_mask,fscal);
1119 /* Update vectorial force */
1120 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1121 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1122 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1124 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1125 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1126 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1128 /**************************
1129 * CALCULATE INTERACTIONS *
1130 **************************/
1132 r21 = _mm_mul_ps(rsq21,rinv21);
1133 r21 = _mm_andnot_ps(dummy_mask,r21);
1135 /* Calculate table index by multiplying r with table scale and truncate to integer */
1136 rt = _mm_mul_ps(r21,vftabscale);
1137 vfitab = _mm_cvttps_epi32(rt);
1139 vfeps = _mm_frcz_ps(rt);
1141 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1143 twovfeps = _mm_add_ps(vfeps,vfeps);
1144 vfitab = _mm_slli_epi32(vfitab,2);
1146 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1147 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1148 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1149 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1150 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1151 _MM_TRANSPOSE4_PS(Y,F,G,H);
1152 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1153 VV = _mm_macc_ps(vfeps,Fp,Y);
1154 velec = _mm_mul_ps(qq21,VV);
1155 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1156 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1158 /* Update potential sum for this i atom from the interaction with this j atom. */
1159 velec = _mm_andnot_ps(dummy_mask,velec);
1160 velecsum = _mm_add_ps(velecsum,velec);
1164 fscal = _mm_andnot_ps(dummy_mask,fscal);
1166 /* Update vectorial force */
1167 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1168 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1169 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1171 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1172 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1173 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1175 /**************************
1176 * CALCULATE INTERACTIONS *
1177 **************************/
1179 r22 = _mm_mul_ps(rsq22,rinv22);
1180 r22 = _mm_andnot_ps(dummy_mask,r22);
1182 /* Calculate table index by multiplying r with table scale and truncate to integer */
1183 rt = _mm_mul_ps(r22,vftabscale);
1184 vfitab = _mm_cvttps_epi32(rt);
1186 vfeps = _mm_frcz_ps(rt);
1188 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1190 twovfeps = _mm_add_ps(vfeps,vfeps);
1191 vfitab = _mm_slli_epi32(vfitab,2);
1193 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1194 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1195 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1196 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1197 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1198 _MM_TRANSPOSE4_PS(Y,F,G,H);
1199 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1200 VV = _mm_macc_ps(vfeps,Fp,Y);
1201 velec = _mm_mul_ps(qq22,VV);
1202 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1203 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1205 /* Update potential sum for this i atom from the interaction with this j atom. */
1206 velec = _mm_andnot_ps(dummy_mask,velec);
1207 velecsum = _mm_add_ps(velecsum,velec);
1211 fscal = _mm_andnot_ps(dummy_mask,fscal);
1213 /* Update vectorial force */
1214 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1215 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1216 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1218 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1219 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1220 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1222 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1223 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1224 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1225 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1227 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1228 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1230 /* Inner loop uses 436 flops */
1233 /* End of innermost loop */
1235 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1236 f+i_coord_offset,fshift+i_shift_offset);
1239 /* Update potential energies */
1240 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1241 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1243 /* Increment number of inner iterations */
1244 inneriter += j_index_end - j_index_start;
1246 /* Outer loop uses 20 flops */
1249 /* Increment number of outer iterations */
1252 /* Update outer/inner flops */
1254 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*436);
1257 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_avx_128_fma_single
1258 * Electrostatics interaction: CubicSplineTable
1259 * VdW interaction: LennardJones
1260 * Geometry: Water3-Water3
1261 * Calculate force/pot: Force
1264 nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_avx_128_fma_single
1265 (t_nblist * gmx_restrict nlist,
1266 rvec * gmx_restrict xx,
1267 rvec * gmx_restrict ff,
1268 t_forcerec * gmx_restrict fr,
1269 t_mdatoms * gmx_restrict mdatoms,
1270 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1271 t_nrnb * gmx_restrict nrnb)
1273 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1274 * just 0 for non-waters.
1275 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1276 * jnr indices corresponding to data put in the four positions in the SIMD register.
1278 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1279 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1280 int jnrA,jnrB,jnrC,jnrD;
1281 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1282 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1283 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1284 real rcutoff_scalar;
1285 real *shiftvec,*fshift,*x,*f;
1286 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1287 real scratch[4*DIM];
1288 __m128 fscal,rcutoff,rcutoff2,jidxall;
1290 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1292 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1294 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1295 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1296 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1297 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1298 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1299 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1300 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1301 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1302 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1303 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1304 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1305 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1306 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1307 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1308 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1309 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1310 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1313 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1316 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1317 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1319 __m128i ifour = _mm_set1_epi32(4);
1320 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1322 __m128 dummy_mask,cutoff_mask;
1323 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1324 __m128 one = _mm_set1_ps(1.0);
1325 __m128 two = _mm_set1_ps(2.0);
1331 jindex = nlist->jindex;
1333 shiftidx = nlist->shift;
1335 shiftvec = fr->shift_vec[0];
1336 fshift = fr->fshift[0];
1337 facel = _mm_set1_ps(fr->epsfac);
1338 charge = mdatoms->chargeA;
1339 nvdwtype = fr->ntype;
1340 vdwparam = fr->nbfp;
1341 vdwtype = mdatoms->typeA;
1343 vftab = kernel_data->table_elec->data;
1344 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
1346 /* Setup water-specific parameters */
1347 inr = nlist->iinr[0];
1348 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1349 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1350 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1351 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1353 jq0 = _mm_set1_ps(charge[inr+0]);
1354 jq1 = _mm_set1_ps(charge[inr+1]);
1355 jq2 = _mm_set1_ps(charge[inr+2]);
1356 vdwjidx0A = 2*vdwtype[inr+0];
1357 qq00 = _mm_mul_ps(iq0,jq0);
1358 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1359 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1360 qq01 = _mm_mul_ps(iq0,jq1);
1361 qq02 = _mm_mul_ps(iq0,jq2);
1362 qq10 = _mm_mul_ps(iq1,jq0);
1363 qq11 = _mm_mul_ps(iq1,jq1);
1364 qq12 = _mm_mul_ps(iq1,jq2);
1365 qq20 = _mm_mul_ps(iq2,jq0);
1366 qq21 = _mm_mul_ps(iq2,jq1);
1367 qq22 = _mm_mul_ps(iq2,jq2);
1369 /* Avoid stupid compiler warnings */
1370 jnrA = jnrB = jnrC = jnrD = 0;
1371 j_coord_offsetA = 0;
1372 j_coord_offsetB = 0;
1373 j_coord_offsetC = 0;
1374 j_coord_offsetD = 0;
1379 for(iidx=0;iidx<4*DIM;iidx++)
1381 scratch[iidx] = 0.0;
1384 /* Start outer loop over neighborlists */
1385 for(iidx=0; iidx<nri; iidx++)
1387 /* Load shift vector for this list */
1388 i_shift_offset = DIM*shiftidx[iidx];
1390 /* Load limits for loop over neighbors */
1391 j_index_start = jindex[iidx];
1392 j_index_end = jindex[iidx+1];
1394 /* Get outer coordinate index */
1396 i_coord_offset = DIM*inr;
1398 /* Load i particle coords and add shift vector */
1399 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1400 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1402 fix0 = _mm_setzero_ps();
1403 fiy0 = _mm_setzero_ps();
1404 fiz0 = _mm_setzero_ps();
1405 fix1 = _mm_setzero_ps();
1406 fiy1 = _mm_setzero_ps();
1407 fiz1 = _mm_setzero_ps();
1408 fix2 = _mm_setzero_ps();
1409 fiy2 = _mm_setzero_ps();
1410 fiz2 = _mm_setzero_ps();
1412 /* Start inner kernel loop */
1413 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1416 /* Get j neighbor index, and coordinate index */
1418 jnrB = jjnr[jidx+1];
1419 jnrC = jjnr[jidx+2];
1420 jnrD = jjnr[jidx+3];
1421 j_coord_offsetA = DIM*jnrA;
1422 j_coord_offsetB = DIM*jnrB;
1423 j_coord_offsetC = DIM*jnrC;
1424 j_coord_offsetD = DIM*jnrD;
1426 /* load j atom coordinates */
1427 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1428 x+j_coord_offsetC,x+j_coord_offsetD,
1429 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1431 /* Calculate displacement vector */
1432 dx00 = _mm_sub_ps(ix0,jx0);
1433 dy00 = _mm_sub_ps(iy0,jy0);
1434 dz00 = _mm_sub_ps(iz0,jz0);
1435 dx01 = _mm_sub_ps(ix0,jx1);
1436 dy01 = _mm_sub_ps(iy0,jy1);
1437 dz01 = _mm_sub_ps(iz0,jz1);
1438 dx02 = _mm_sub_ps(ix0,jx2);
1439 dy02 = _mm_sub_ps(iy0,jy2);
1440 dz02 = _mm_sub_ps(iz0,jz2);
1441 dx10 = _mm_sub_ps(ix1,jx0);
1442 dy10 = _mm_sub_ps(iy1,jy0);
1443 dz10 = _mm_sub_ps(iz1,jz0);
1444 dx11 = _mm_sub_ps(ix1,jx1);
1445 dy11 = _mm_sub_ps(iy1,jy1);
1446 dz11 = _mm_sub_ps(iz1,jz1);
1447 dx12 = _mm_sub_ps(ix1,jx2);
1448 dy12 = _mm_sub_ps(iy1,jy2);
1449 dz12 = _mm_sub_ps(iz1,jz2);
1450 dx20 = _mm_sub_ps(ix2,jx0);
1451 dy20 = _mm_sub_ps(iy2,jy0);
1452 dz20 = _mm_sub_ps(iz2,jz0);
1453 dx21 = _mm_sub_ps(ix2,jx1);
1454 dy21 = _mm_sub_ps(iy2,jy1);
1455 dz21 = _mm_sub_ps(iz2,jz1);
1456 dx22 = _mm_sub_ps(ix2,jx2);
1457 dy22 = _mm_sub_ps(iy2,jy2);
1458 dz22 = _mm_sub_ps(iz2,jz2);
1460 /* Calculate squared distance and things based on it */
1461 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1462 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1463 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1464 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1465 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1466 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1467 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1468 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1469 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1471 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1472 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1473 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1474 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1475 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1476 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1477 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1478 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1479 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1481 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1483 fjx0 = _mm_setzero_ps();
1484 fjy0 = _mm_setzero_ps();
1485 fjz0 = _mm_setzero_ps();
1486 fjx1 = _mm_setzero_ps();
1487 fjy1 = _mm_setzero_ps();
1488 fjz1 = _mm_setzero_ps();
1489 fjx2 = _mm_setzero_ps();
1490 fjy2 = _mm_setzero_ps();
1491 fjz2 = _mm_setzero_ps();
1493 /**************************
1494 * CALCULATE INTERACTIONS *
1495 **************************/
1497 r00 = _mm_mul_ps(rsq00,rinv00);
1499 /* Calculate table index by multiplying r with table scale and truncate to integer */
1500 rt = _mm_mul_ps(r00,vftabscale);
1501 vfitab = _mm_cvttps_epi32(rt);
1503 vfeps = _mm_frcz_ps(rt);
1505 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1507 twovfeps = _mm_add_ps(vfeps,vfeps);
1508 vfitab = _mm_slli_epi32(vfitab,2);
1510 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1511 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1512 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1513 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1514 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1515 _MM_TRANSPOSE4_PS(Y,F,G,H);
1516 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1517 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1518 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
1520 /* LENNARD-JONES DISPERSION/REPULSION */
1522 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1523 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1525 fscal = _mm_add_ps(felec,fvdw);
1527 /* Update vectorial force */
1528 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1529 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1530 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1532 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1533 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1534 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1536 /**************************
1537 * CALCULATE INTERACTIONS *
1538 **************************/
1540 r01 = _mm_mul_ps(rsq01,rinv01);
1542 /* Calculate table index by multiplying r with table scale and truncate to integer */
1543 rt = _mm_mul_ps(r01,vftabscale);
1544 vfitab = _mm_cvttps_epi32(rt);
1546 vfeps = _mm_frcz_ps(rt);
1548 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1550 twovfeps = _mm_add_ps(vfeps,vfeps);
1551 vfitab = _mm_slli_epi32(vfitab,2);
1553 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1554 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1555 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1556 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1557 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1558 _MM_TRANSPOSE4_PS(Y,F,G,H);
1559 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1560 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1561 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
1565 /* Update vectorial force */
1566 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1567 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1568 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1570 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1571 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1572 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1574 /**************************
1575 * CALCULATE INTERACTIONS *
1576 **************************/
1578 r02 = _mm_mul_ps(rsq02,rinv02);
1580 /* Calculate table index by multiplying r with table scale and truncate to integer */
1581 rt = _mm_mul_ps(r02,vftabscale);
1582 vfitab = _mm_cvttps_epi32(rt);
1584 vfeps = _mm_frcz_ps(rt);
1586 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1588 twovfeps = _mm_add_ps(vfeps,vfeps);
1589 vfitab = _mm_slli_epi32(vfitab,2);
1591 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1592 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1593 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1594 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1595 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1596 _MM_TRANSPOSE4_PS(Y,F,G,H);
1597 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1598 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1599 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
1603 /* Update vectorial force */
1604 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1605 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1606 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1608 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1609 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1610 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1612 /**************************
1613 * CALCULATE INTERACTIONS *
1614 **************************/
1616 r10 = _mm_mul_ps(rsq10,rinv10);
1618 /* Calculate table index by multiplying r with table scale and truncate to integer */
1619 rt = _mm_mul_ps(r10,vftabscale);
1620 vfitab = _mm_cvttps_epi32(rt);
1622 vfeps = _mm_frcz_ps(rt);
1624 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1626 twovfeps = _mm_add_ps(vfeps,vfeps);
1627 vfitab = _mm_slli_epi32(vfitab,2);
1629 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1630 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1631 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1632 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1633 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1634 _MM_TRANSPOSE4_PS(Y,F,G,H);
1635 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1636 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1637 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1641 /* Update vectorial force */
1642 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1643 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1644 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1646 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1647 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1648 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1650 /**************************
1651 * CALCULATE INTERACTIONS *
1652 **************************/
1654 r11 = _mm_mul_ps(rsq11,rinv11);
1656 /* Calculate table index by multiplying r with table scale and truncate to integer */
1657 rt = _mm_mul_ps(r11,vftabscale);
1658 vfitab = _mm_cvttps_epi32(rt);
1660 vfeps = _mm_frcz_ps(rt);
1662 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1664 twovfeps = _mm_add_ps(vfeps,vfeps);
1665 vfitab = _mm_slli_epi32(vfitab,2);
1667 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1668 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1669 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1670 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1671 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1672 _MM_TRANSPOSE4_PS(Y,F,G,H);
1673 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1674 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1675 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1679 /* Update vectorial force */
1680 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1681 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1682 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1684 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1685 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1686 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1688 /**************************
1689 * CALCULATE INTERACTIONS *
1690 **************************/
1692 r12 = _mm_mul_ps(rsq12,rinv12);
1694 /* Calculate table index by multiplying r with table scale and truncate to integer */
1695 rt = _mm_mul_ps(r12,vftabscale);
1696 vfitab = _mm_cvttps_epi32(rt);
1698 vfeps = _mm_frcz_ps(rt);
1700 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1702 twovfeps = _mm_add_ps(vfeps,vfeps);
1703 vfitab = _mm_slli_epi32(vfitab,2);
1705 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1706 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1707 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1708 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1709 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1710 _MM_TRANSPOSE4_PS(Y,F,G,H);
1711 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1712 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1713 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1717 /* Update vectorial force */
1718 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1719 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1720 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1722 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1723 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1724 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1726 /**************************
1727 * CALCULATE INTERACTIONS *
1728 **************************/
1730 r20 = _mm_mul_ps(rsq20,rinv20);
1732 /* Calculate table index by multiplying r with table scale and truncate to integer */
1733 rt = _mm_mul_ps(r20,vftabscale);
1734 vfitab = _mm_cvttps_epi32(rt);
1736 vfeps = _mm_frcz_ps(rt);
1738 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1740 twovfeps = _mm_add_ps(vfeps,vfeps);
1741 vfitab = _mm_slli_epi32(vfitab,2);
1743 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1744 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1745 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1746 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1747 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1748 _MM_TRANSPOSE4_PS(Y,F,G,H);
1749 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1750 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1751 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1755 /* Update vectorial force */
1756 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1757 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1758 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1760 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1761 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1762 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1764 /**************************
1765 * CALCULATE INTERACTIONS *
1766 **************************/
1768 r21 = _mm_mul_ps(rsq21,rinv21);
1770 /* Calculate table index by multiplying r with table scale and truncate to integer */
1771 rt = _mm_mul_ps(r21,vftabscale);
1772 vfitab = _mm_cvttps_epi32(rt);
1774 vfeps = _mm_frcz_ps(rt);
1776 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1778 twovfeps = _mm_add_ps(vfeps,vfeps);
1779 vfitab = _mm_slli_epi32(vfitab,2);
1781 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1782 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1783 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1784 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1785 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1786 _MM_TRANSPOSE4_PS(Y,F,G,H);
1787 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1788 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1789 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1793 /* Update vectorial force */
1794 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1795 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1796 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1798 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1799 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1800 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1802 /**************************
1803 * CALCULATE INTERACTIONS *
1804 **************************/
1806 r22 = _mm_mul_ps(rsq22,rinv22);
1808 /* Calculate table index by multiplying r with table scale and truncate to integer */
1809 rt = _mm_mul_ps(r22,vftabscale);
1810 vfitab = _mm_cvttps_epi32(rt);
1812 vfeps = _mm_frcz_ps(rt);
1814 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1816 twovfeps = _mm_add_ps(vfeps,vfeps);
1817 vfitab = _mm_slli_epi32(vfitab,2);
1819 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1820 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1821 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1822 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1823 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1824 _MM_TRANSPOSE4_PS(Y,F,G,H);
1825 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1826 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1827 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1831 /* Update vectorial force */
1832 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1833 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1834 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1836 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1837 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1838 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1840 fjptrA = f+j_coord_offsetA;
1841 fjptrB = f+j_coord_offsetB;
1842 fjptrC = f+j_coord_offsetC;
1843 fjptrD = f+j_coord_offsetD;
1845 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1846 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1848 /* Inner loop uses 386 flops */
1851 if(jidx<j_index_end)
1854 /* Get j neighbor index, and coordinate index */
1855 jnrlistA = jjnr[jidx];
1856 jnrlistB = jjnr[jidx+1];
1857 jnrlistC = jjnr[jidx+2];
1858 jnrlistD = jjnr[jidx+3];
1859 /* Sign of each element will be negative for non-real atoms.
1860 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1861 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1863 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1864 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1865 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1866 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1867 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1868 j_coord_offsetA = DIM*jnrA;
1869 j_coord_offsetB = DIM*jnrB;
1870 j_coord_offsetC = DIM*jnrC;
1871 j_coord_offsetD = DIM*jnrD;
1873 /* load j atom coordinates */
1874 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1875 x+j_coord_offsetC,x+j_coord_offsetD,
1876 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1878 /* Calculate displacement vector */
1879 dx00 = _mm_sub_ps(ix0,jx0);
1880 dy00 = _mm_sub_ps(iy0,jy0);
1881 dz00 = _mm_sub_ps(iz0,jz0);
1882 dx01 = _mm_sub_ps(ix0,jx1);
1883 dy01 = _mm_sub_ps(iy0,jy1);
1884 dz01 = _mm_sub_ps(iz0,jz1);
1885 dx02 = _mm_sub_ps(ix0,jx2);
1886 dy02 = _mm_sub_ps(iy0,jy2);
1887 dz02 = _mm_sub_ps(iz0,jz2);
1888 dx10 = _mm_sub_ps(ix1,jx0);
1889 dy10 = _mm_sub_ps(iy1,jy0);
1890 dz10 = _mm_sub_ps(iz1,jz0);
1891 dx11 = _mm_sub_ps(ix1,jx1);
1892 dy11 = _mm_sub_ps(iy1,jy1);
1893 dz11 = _mm_sub_ps(iz1,jz1);
1894 dx12 = _mm_sub_ps(ix1,jx2);
1895 dy12 = _mm_sub_ps(iy1,jy2);
1896 dz12 = _mm_sub_ps(iz1,jz2);
1897 dx20 = _mm_sub_ps(ix2,jx0);
1898 dy20 = _mm_sub_ps(iy2,jy0);
1899 dz20 = _mm_sub_ps(iz2,jz0);
1900 dx21 = _mm_sub_ps(ix2,jx1);
1901 dy21 = _mm_sub_ps(iy2,jy1);
1902 dz21 = _mm_sub_ps(iz2,jz1);
1903 dx22 = _mm_sub_ps(ix2,jx2);
1904 dy22 = _mm_sub_ps(iy2,jy2);
1905 dz22 = _mm_sub_ps(iz2,jz2);
1907 /* Calculate squared distance and things based on it */
1908 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1909 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1910 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1911 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1912 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1913 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1914 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1915 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1916 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1918 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1919 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1920 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1921 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1922 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1923 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1924 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1925 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1926 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1928 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1930 fjx0 = _mm_setzero_ps();
1931 fjy0 = _mm_setzero_ps();
1932 fjz0 = _mm_setzero_ps();
1933 fjx1 = _mm_setzero_ps();
1934 fjy1 = _mm_setzero_ps();
1935 fjz1 = _mm_setzero_ps();
1936 fjx2 = _mm_setzero_ps();
1937 fjy2 = _mm_setzero_ps();
1938 fjz2 = _mm_setzero_ps();
1940 /**************************
1941 * CALCULATE INTERACTIONS *
1942 **************************/
1944 r00 = _mm_mul_ps(rsq00,rinv00);
1945 r00 = _mm_andnot_ps(dummy_mask,r00);
1947 /* Calculate table index by multiplying r with table scale and truncate to integer */
1948 rt = _mm_mul_ps(r00,vftabscale);
1949 vfitab = _mm_cvttps_epi32(rt);
1951 vfeps = _mm_frcz_ps(rt);
1953 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1955 twovfeps = _mm_add_ps(vfeps,vfeps);
1956 vfitab = _mm_slli_epi32(vfitab,2);
1958 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1959 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1960 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1961 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1962 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1963 _MM_TRANSPOSE4_PS(Y,F,G,H);
1964 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1965 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1966 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
1968 /* LENNARD-JONES DISPERSION/REPULSION */
1970 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1971 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1973 fscal = _mm_add_ps(felec,fvdw);
1975 fscal = _mm_andnot_ps(dummy_mask,fscal);
1977 /* Update vectorial force */
1978 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1979 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1980 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1982 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1983 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1984 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1986 /**************************
1987 * CALCULATE INTERACTIONS *
1988 **************************/
1990 r01 = _mm_mul_ps(rsq01,rinv01);
1991 r01 = _mm_andnot_ps(dummy_mask,r01);
1993 /* Calculate table index by multiplying r with table scale and truncate to integer */
1994 rt = _mm_mul_ps(r01,vftabscale);
1995 vfitab = _mm_cvttps_epi32(rt);
1997 vfeps = _mm_frcz_ps(rt);
1999 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2001 twovfeps = _mm_add_ps(vfeps,vfeps);
2002 vfitab = _mm_slli_epi32(vfitab,2);
2004 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2005 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2006 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2007 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2008 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2009 _MM_TRANSPOSE4_PS(Y,F,G,H);
2010 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2011 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2012 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
2016 fscal = _mm_andnot_ps(dummy_mask,fscal);
2018 /* Update vectorial force */
2019 fix0 = _mm_macc_ps(dx01,fscal,fix0);
2020 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
2021 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
2023 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
2024 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
2025 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
2027 /**************************
2028 * CALCULATE INTERACTIONS *
2029 **************************/
2031 r02 = _mm_mul_ps(rsq02,rinv02);
2032 r02 = _mm_andnot_ps(dummy_mask,r02);
2034 /* Calculate table index by multiplying r with table scale and truncate to integer */
2035 rt = _mm_mul_ps(r02,vftabscale);
2036 vfitab = _mm_cvttps_epi32(rt);
2038 vfeps = _mm_frcz_ps(rt);
2040 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2042 twovfeps = _mm_add_ps(vfeps,vfeps);
2043 vfitab = _mm_slli_epi32(vfitab,2);
2045 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2046 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2047 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2048 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2049 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2050 _MM_TRANSPOSE4_PS(Y,F,G,H);
2051 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2052 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2053 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
2057 fscal = _mm_andnot_ps(dummy_mask,fscal);
2059 /* Update vectorial force */
2060 fix0 = _mm_macc_ps(dx02,fscal,fix0);
2061 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
2062 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
2064 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
2065 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
2066 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
2068 /**************************
2069 * CALCULATE INTERACTIONS *
2070 **************************/
2072 r10 = _mm_mul_ps(rsq10,rinv10);
2073 r10 = _mm_andnot_ps(dummy_mask,r10);
2075 /* Calculate table index by multiplying r with table scale and truncate to integer */
2076 rt = _mm_mul_ps(r10,vftabscale);
2077 vfitab = _mm_cvttps_epi32(rt);
2079 vfeps = _mm_frcz_ps(rt);
2081 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2083 twovfeps = _mm_add_ps(vfeps,vfeps);
2084 vfitab = _mm_slli_epi32(vfitab,2);
2086 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2087 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2088 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2089 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2090 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2091 _MM_TRANSPOSE4_PS(Y,F,G,H);
2092 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2093 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2094 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
2098 fscal = _mm_andnot_ps(dummy_mask,fscal);
2100 /* Update vectorial force */
2101 fix1 = _mm_macc_ps(dx10,fscal,fix1);
2102 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
2103 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
2105 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
2106 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
2107 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
2109 /**************************
2110 * CALCULATE INTERACTIONS *
2111 **************************/
2113 r11 = _mm_mul_ps(rsq11,rinv11);
2114 r11 = _mm_andnot_ps(dummy_mask,r11);
2116 /* Calculate table index by multiplying r with table scale and truncate to integer */
2117 rt = _mm_mul_ps(r11,vftabscale);
2118 vfitab = _mm_cvttps_epi32(rt);
2120 vfeps = _mm_frcz_ps(rt);
2122 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2124 twovfeps = _mm_add_ps(vfeps,vfeps);
2125 vfitab = _mm_slli_epi32(vfitab,2);
2127 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2128 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2129 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2130 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2131 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2132 _MM_TRANSPOSE4_PS(Y,F,G,H);
2133 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2134 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2135 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
2139 fscal = _mm_andnot_ps(dummy_mask,fscal);
2141 /* Update vectorial force */
2142 fix1 = _mm_macc_ps(dx11,fscal,fix1);
2143 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
2144 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
2146 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
2147 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
2148 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
2150 /**************************
2151 * CALCULATE INTERACTIONS *
2152 **************************/
2154 r12 = _mm_mul_ps(rsq12,rinv12);
2155 r12 = _mm_andnot_ps(dummy_mask,r12);
2157 /* Calculate table index by multiplying r with table scale and truncate to integer */
2158 rt = _mm_mul_ps(r12,vftabscale);
2159 vfitab = _mm_cvttps_epi32(rt);
2161 vfeps = _mm_frcz_ps(rt);
2163 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2165 twovfeps = _mm_add_ps(vfeps,vfeps);
2166 vfitab = _mm_slli_epi32(vfitab,2);
2168 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2169 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2170 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2171 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2172 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2173 _MM_TRANSPOSE4_PS(Y,F,G,H);
2174 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2175 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2176 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
2180 fscal = _mm_andnot_ps(dummy_mask,fscal);
2182 /* Update vectorial force */
2183 fix1 = _mm_macc_ps(dx12,fscal,fix1);
2184 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
2185 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
2187 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
2188 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
2189 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
2191 /**************************
2192 * CALCULATE INTERACTIONS *
2193 **************************/
2195 r20 = _mm_mul_ps(rsq20,rinv20);
2196 r20 = _mm_andnot_ps(dummy_mask,r20);
2198 /* Calculate table index by multiplying r with table scale and truncate to integer */
2199 rt = _mm_mul_ps(r20,vftabscale);
2200 vfitab = _mm_cvttps_epi32(rt);
2202 vfeps = _mm_frcz_ps(rt);
2204 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2206 twovfeps = _mm_add_ps(vfeps,vfeps);
2207 vfitab = _mm_slli_epi32(vfitab,2);
2209 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2210 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2211 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2212 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2213 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2214 _MM_TRANSPOSE4_PS(Y,F,G,H);
2215 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2216 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2217 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
2221 fscal = _mm_andnot_ps(dummy_mask,fscal);
2223 /* Update vectorial force */
2224 fix2 = _mm_macc_ps(dx20,fscal,fix2);
2225 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
2226 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
2228 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
2229 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
2230 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
2232 /**************************
2233 * CALCULATE INTERACTIONS *
2234 **************************/
2236 r21 = _mm_mul_ps(rsq21,rinv21);
2237 r21 = _mm_andnot_ps(dummy_mask,r21);
2239 /* Calculate table index by multiplying r with table scale and truncate to integer */
2240 rt = _mm_mul_ps(r21,vftabscale);
2241 vfitab = _mm_cvttps_epi32(rt);
2243 vfeps = _mm_frcz_ps(rt);
2245 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2247 twovfeps = _mm_add_ps(vfeps,vfeps);
2248 vfitab = _mm_slli_epi32(vfitab,2);
2250 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2251 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2252 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2253 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2254 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2255 _MM_TRANSPOSE4_PS(Y,F,G,H);
2256 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2257 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2258 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
2262 fscal = _mm_andnot_ps(dummy_mask,fscal);
2264 /* Update vectorial force */
2265 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2266 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2267 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2269 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2270 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2271 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2273 /**************************
2274 * CALCULATE INTERACTIONS *
2275 **************************/
2277 r22 = _mm_mul_ps(rsq22,rinv22);
2278 r22 = _mm_andnot_ps(dummy_mask,r22);
2280 /* Calculate table index by multiplying r with table scale and truncate to integer */
2281 rt = _mm_mul_ps(r22,vftabscale);
2282 vfitab = _mm_cvttps_epi32(rt);
2284 vfeps = _mm_frcz_ps(rt);
2286 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2288 twovfeps = _mm_add_ps(vfeps,vfeps);
2289 vfitab = _mm_slli_epi32(vfitab,2);
2291 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2292 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2293 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2294 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2295 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2296 _MM_TRANSPOSE4_PS(Y,F,G,H);
2297 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2298 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2299 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
2303 fscal = _mm_andnot_ps(dummy_mask,fscal);
2305 /* Update vectorial force */
2306 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2307 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2308 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2310 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2311 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2312 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2314 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2315 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2316 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2317 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2319 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2320 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2322 /* Inner loop uses 395 flops */
2325 /* End of innermost loop */
2327 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2328 f+i_coord_offset,fshift+i_shift_offset);
2330 /* Increment number of inner iterations */
2331 inneriter += j_index_end - j_index_start;
2333 /* Outer loop uses 18 flops */
2336 /* Increment number of outer iterations */
2339 /* Update outer/inner flops */
2341 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*395);