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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse2_single.h"
48 #include "kernelutil_x86_sse2_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW3W3_VF_sse2_single
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: None
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_VdwNone_GeomW3W3_VF_sse2_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
92 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
93 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
94 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
95 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
97 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
98 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
99 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
102 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
107 __m128i ifour = _mm_set1_epi32(4);
108 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
110 __m128 dummy_mask,cutoff_mask;
111 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
112 __m128 one = _mm_set1_ps(1.0);
113 __m128 two = _mm_set1_ps(2.0);
119 jindex = nlist->jindex;
121 shiftidx = nlist->shift;
123 shiftvec = fr->shift_vec[0];
124 fshift = fr->fshift[0];
125 facel = _mm_set1_ps(fr->epsfac);
126 charge = mdatoms->chargeA;
128 vftab = kernel_data->table_elec->data;
129 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
134 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
135 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
137 jq0 = _mm_set1_ps(charge[inr+0]);
138 jq1 = _mm_set1_ps(charge[inr+1]);
139 jq2 = _mm_set1_ps(charge[inr+2]);
140 qq00 = _mm_mul_ps(iq0,jq0);
141 qq01 = _mm_mul_ps(iq0,jq1);
142 qq02 = _mm_mul_ps(iq0,jq2);
143 qq10 = _mm_mul_ps(iq1,jq0);
144 qq11 = _mm_mul_ps(iq1,jq1);
145 qq12 = _mm_mul_ps(iq1,jq2);
146 qq20 = _mm_mul_ps(iq2,jq0);
147 qq21 = _mm_mul_ps(iq2,jq1);
148 qq22 = _mm_mul_ps(iq2,jq2);
150 /* Avoid stupid compiler warnings */
151 jnrA = jnrB = jnrC = jnrD = 0;
160 for(iidx=0;iidx<4*DIM;iidx++)
165 /* Start outer loop over neighborlists */
166 for(iidx=0; iidx<nri; iidx++)
168 /* Load shift vector for this list */
169 i_shift_offset = DIM*shiftidx[iidx];
171 /* Load limits for loop over neighbors */
172 j_index_start = jindex[iidx];
173 j_index_end = jindex[iidx+1];
175 /* Get outer coordinate index */
177 i_coord_offset = DIM*inr;
179 /* Load i particle coords and add shift vector */
180 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
181 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
183 fix0 = _mm_setzero_ps();
184 fiy0 = _mm_setzero_ps();
185 fiz0 = _mm_setzero_ps();
186 fix1 = _mm_setzero_ps();
187 fiy1 = _mm_setzero_ps();
188 fiz1 = _mm_setzero_ps();
189 fix2 = _mm_setzero_ps();
190 fiy2 = _mm_setzero_ps();
191 fiz2 = _mm_setzero_ps();
193 /* Reset potential sums */
194 velecsum = _mm_setzero_ps();
196 /* Start inner kernel loop */
197 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
200 /* Get j neighbor index, and coordinate index */
205 j_coord_offsetA = DIM*jnrA;
206 j_coord_offsetB = DIM*jnrB;
207 j_coord_offsetC = DIM*jnrC;
208 j_coord_offsetD = DIM*jnrD;
210 /* load j atom coordinates */
211 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
212 x+j_coord_offsetC,x+j_coord_offsetD,
213 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
215 /* Calculate displacement vector */
216 dx00 = _mm_sub_ps(ix0,jx0);
217 dy00 = _mm_sub_ps(iy0,jy0);
218 dz00 = _mm_sub_ps(iz0,jz0);
219 dx01 = _mm_sub_ps(ix0,jx1);
220 dy01 = _mm_sub_ps(iy0,jy1);
221 dz01 = _mm_sub_ps(iz0,jz1);
222 dx02 = _mm_sub_ps(ix0,jx2);
223 dy02 = _mm_sub_ps(iy0,jy2);
224 dz02 = _mm_sub_ps(iz0,jz2);
225 dx10 = _mm_sub_ps(ix1,jx0);
226 dy10 = _mm_sub_ps(iy1,jy0);
227 dz10 = _mm_sub_ps(iz1,jz0);
228 dx11 = _mm_sub_ps(ix1,jx1);
229 dy11 = _mm_sub_ps(iy1,jy1);
230 dz11 = _mm_sub_ps(iz1,jz1);
231 dx12 = _mm_sub_ps(ix1,jx2);
232 dy12 = _mm_sub_ps(iy1,jy2);
233 dz12 = _mm_sub_ps(iz1,jz2);
234 dx20 = _mm_sub_ps(ix2,jx0);
235 dy20 = _mm_sub_ps(iy2,jy0);
236 dz20 = _mm_sub_ps(iz2,jz0);
237 dx21 = _mm_sub_ps(ix2,jx1);
238 dy21 = _mm_sub_ps(iy2,jy1);
239 dz21 = _mm_sub_ps(iz2,jz1);
240 dx22 = _mm_sub_ps(ix2,jx2);
241 dy22 = _mm_sub_ps(iy2,jy2);
242 dz22 = _mm_sub_ps(iz2,jz2);
244 /* Calculate squared distance and things based on it */
245 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
246 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
247 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
248 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
249 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
250 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
251 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
252 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
253 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
255 rinv00 = gmx_mm_invsqrt_ps(rsq00);
256 rinv01 = gmx_mm_invsqrt_ps(rsq01);
257 rinv02 = gmx_mm_invsqrt_ps(rsq02);
258 rinv10 = gmx_mm_invsqrt_ps(rsq10);
259 rinv11 = gmx_mm_invsqrt_ps(rsq11);
260 rinv12 = gmx_mm_invsqrt_ps(rsq12);
261 rinv20 = gmx_mm_invsqrt_ps(rsq20);
262 rinv21 = gmx_mm_invsqrt_ps(rsq21);
263 rinv22 = gmx_mm_invsqrt_ps(rsq22);
265 fjx0 = _mm_setzero_ps();
266 fjy0 = _mm_setzero_ps();
267 fjz0 = _mm_setzero_ps();
268 fjx1 = _mm_setzero_ps();
269 fjy1 = _mm_setzero_ps();
270 fjz1 = _mm_setzero_ps();
271 fjx2 = _mm_setzero_ps();
272 fjy2 = _mm_setzero_ps();
273 fjz2 = _mm_setzero_ps();
275 /**************************
276 * CALCULATE INTERACTIONS *
277 **************************/
279 r00 = _mm_mul_ps(rsq00,rinv00);
281 /* Calculate table index by multiplying r with table scale and truncate to integer */
282 rt = _mm_mul_ps(r00,vftabscale);
283 vfitab = _mm_cvttps_epi32(rt);
284 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
285 vfitab = _mm_slli_epi32(vfitab,2);
287 /* CUBIC SPLINE TABLE ELECTROSTATICS */
288 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
289 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
290 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
291 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
292 _MM_TRANSPOSE4_PS(Y,F,G,H);
293 Heps = _mm_mul_ps(vfeps,H);
294 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
295 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
296 velec = _mm_mul_ps(qq00,VV);
297 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
298 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
300 /* Update potential sum for this i atom from the interaction with this j atom. */
301 velecsum = _mm_add_ps(velecsum,velec);
305 /* Calculate temporary vectorial force */
306 tx = _mm_mul_ps(fscal,dx00);
307 ty = _mm_mul_ps(fscal,dy00);
308 tz = _mm_mul_ps(fscal,dz00);
310 /* Update vectorial force */
311 fix0 = _mm_add_ps(fix0,tx);
312 fiy0 = _mm_add_ps(fiy0,ty);
313 fiz0 = _mm_add_ps(fiz0,tz);
315 fjx0 = _mm_add_ps(fjx0,tx);
316 fjy0 = _mm_add_ps(fjy0,ty);
317 fjz0 = _mm_add_ps(fjz0,tz);
319 /**************************
320 * CALCULATE INTERACTIONS *
321 **************************/
323 r01 = _mm_mul_ps(rsq01,rinv01);
325 /* Calculate table index by multiplying r with table scale and truncate to integer */
326 rt = _mm_mul_ps(r01,vftabscale);
327 vfitab = _mm_cvttps_epi32(rt);
328 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
329 vfitab = _mm_slli_epi32(vfitab,2);
331 /* CUBIC SPLINE TABLE ELECTROSTATICS */
332 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
333 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
334 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
335 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
336 _MM_TRANSPOSE4_PS(Y,F,G,H);
337 Heps = _mm_mul_ps(vfeps,H);
338 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
339 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
340 velec = _mm_mul_ps(qq01,VV);
341 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
342 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
344 /* Update potential sum for this i atom from the interaction with this j atom. */
345 velecsum = _mm_add_ps(velecsum,velec);
349 /* Calculate temporary vectorial force */
350 tx = _mm_mul_ps(fscal,dx01);
351 ty = _mm_mul_ps(fscal,dy01);
352 tz = _mm_mul_ps(fscal,dz01);
354 /* Update vectorial force */
355 fix0 = _mm_add_ps(fix0,tx);
356 fiy0 = _mm_add_ps(fiy0,ty);
357 fiz0 = _mm_add_ps(fiz0,tz);
359 fjx1 = _mm_add_ps(fjx1,tx);
360 fjy1 = _mm_add_ps(fjy1,ty);
361 fjz1 = _mm_add_ps(fjz1,tz);
363 /**************************
364 * CALCULATE INTERACTIONS *
365 **************************/
367 r02 = _mm_mul_ps(rsq02,rinv02);
369 /* Calculate table index by multiplying r with table scale and truncate to integer */
370 rt = _mm_mul_ps(r02,vftabscale);
371 vfitab = _mm_cvttps_epi32(rt);
372 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
373 vfitab = _mm_slli_epi32(vfitab,2);
375 /* CUBIC SPLINE TABLE ELECTROSTATICS */
376 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
377 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
378 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
379 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
380 _MM_TRANSPOSE4_PS(Y,F,G,H);
381 Heps = _mm_mul_ps(vfeps,H);
382 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
383 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
384 velec = _mm_mul_ps(qq02,VV);
385 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
386 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
388 /* Update potential sum for this i atom from the interaction with this j atom. */
389 velecsum = _mm_add_ps(velecsum,velec);
393 /* Calculate temporary vectorial force */
394 tx = _mm_mul_ps(fscal,dx02);
395 ty = _mm_mul_ps(fscal,dy02);
396 tz = _mm_mul_ps(fscal,dz02);
398 /* Update vectorial force */
399 fix0 = _mm_add_ps(fix0,tx);
400 fiy0 = _mm_add_ps(fiy0,ty);
401 fiz0 = _mm_add_ps(fiz0,tz);
403 fjx2 = _mm_add_ps(fjx2,tx);
404 fjy2 = _mm_add_ps(fjy2,ty);
405 fjz2 = _mm_add_ps(fjz2,tz);
407 /**************************
408 * CALCULATE INTERACTIONS *
409 **************************/
411 r10 = _mm_mul_ps(rsq10,rinv10);
413 /* Calculate table index by multiplying r with table scale and truncate to integer */
414 rt = _mm_mul_ps(r10,vftabscale);
415 vfitab = _mm_cvttps_epi32(rt);
416 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
417 vfitab = _mm_slli_epi32(vfitab,2);
419 /* CUBIC SPLINE TABLE ELECTROSTATICS */
420 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
421 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
422 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
423 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
424 _MM_TRANSPOSE4_PS(Y,F,G,H);
425 Heps = _mm_mul_ps(vfeps,H);
426 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
427 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
428 velec = _mm_mul_ps(qq10,VV);
429 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
430 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
432 /* Update potential sum for this i atom from the interaction with this j atom. */
433 velecsum = _mm_add_ps(velecsum,velec);
437 /* Calculate temporary vectorial force */
438 tx = _mm_mul_ps(fscal,dx10);
439 ty = _mm_mul_ps(fscal,dy10);
440 tz = _mm_mul_ps(fscal,dz10);
442 /* Update vectorial force */
443 fix1 = _mm_add_ps(fix1,tx);
444 fiy1 = _mm_add_ps(fiy1,ty);
445 fiz1 = _mm_add_ps(fiz1,tz);
447 fjx0 = _mm_add_ps(fjx0,tx);
448 fjy0 = _mm_add_ps(fjy0,ty);
449 fjz0 = _mm_add_ps(fjz0,tz);
451 /**************************
452 * CALCULATE INTERACTIONS *
453 **************************/
455 r11 = _mm_mul_ps(rsq11,rinv11);
457 /* Calculate table index by multiplying r with table scale and truncate to integer */
458 rt = _mm_mul_ps(r11,vftabscale);
459 vfitab = _mm_cvttps_epi32(rt);
460 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
461 vfitab = _mm_slli_epi32(vfitab,2);
463 /* CUBIC SPLINE TABLE ELECTROSTATICS */
464 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
465 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
466 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
467 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
468 _MM_TRANSPOSE4_PS(Y,F,G,H);
469 Heps = _mm_mul_ps(vfeps,H);
470 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
471 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
472 velec = _mm_mul_ps(qq11,VV);
473 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
474 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
476 /* Update potential sum for this i atom from the interaction with this j atom. */
477 velecsum = _mm_add_ps(velecsum,velec);
481 /* Calculate temporary vectorial force */
482 tx = _mm_mul_ps(fscal,dx11);
483 ty = _mm_mul_ps(fscal,dy11);
484 tz = _mm_mul_ps(fscal,dz11);
486 /* Update vectorial force */
487 fix1 = _mm_add_ps(fix1,tx);
488 fiy1 = _mm_add_ps(fiy1,ty);
489 fiz1 = _mm_add_ps(fiz1,tz);
491 fjx1 = _mm_add_ps(fjx1,tx);
492 fjy1 = _mm_add_ps(fjy1,ty);
493 fjz1 = _mm_add_ps(fjz1,tz);
495 /**************************
496 * CALCULATE INTERACTIONS *
497 **************************/
499 r12 = _mm_mul_ps(rsq12,rinv12);
501 /* Calculate table index by multiplying r with table scale and truncate to integer */
502 rt = _mm_mul_ps(r12,vftabscale);
503 vfitab = _mm_cvttps_epi32(rt);
504 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
505 vfitab = _mm_slli_epi32(vfitab,2);
507 /* CUBIC SPLINE TABLE ELECTROSTATICS */
508 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
509 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
510 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
511 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
512 _MM_TRANSPOSE4_PS(Y,F,G,H);
513 Heps = _mm_mul_ps(vfeps,H);
514 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
515 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
516 velec = _mm_mul_ps(qq12,VV);
517 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
518 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
520 /* Update potential sum for this i atom from the interaction with this j atom. */
521 velecsum = _mm_add_ps(velecsum,velec);
525 /* Calculate temporary vectorial force */
526 tx = _mm_mul_ps(fscal,dx12);
527 ty = _mm_mul_ps(fscal,dy12);
528 tz = _mm_mul_ps(fscal,dz12);
530 /* Update vectorial force */
531 fix1 = _mm_add_ps(fix1,tx);
532 fiy1 = _mm_add_ps(fiy1,ty);
533 fiz1 = _mm_add_ps(fiz1,tz);
535 fjx2 = _mm_add_ps(fjx2,tx);
536 fjy2 = _mm_add_ps(fjy2,ty);
537 fjz2 = _mm_add_ps(fjz2,tz);
539 /**************************
540 * CALCULATE INTERACTIONS *
541 **************************/
543 r20 = _mm_mul_ps(rsq20,rinv20);
545 /* Calculate table index by multiplying r with table scale and truncate to integer */
546 rt = _mm_mul_ps(r20,vftabscale);
547 vfitab = _mm_cvttps_epi32(rt);
548 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
549 vfitab = _mm_slli_epi32(vfitab,2);
551 /* CUBIC SPLINE TABLE ELECTROSTATICS */
552 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
553 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
554 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
555 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
556 _MM_TRANSPOSE4_PS(Y,F,G,H);
557 Heps = _mm_mul_ps(vfeps,H);
558 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
559 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
560 velec = _mm_mul_ps(qq20,VV);
561 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
562 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
564 /* Update potential sum for this i atom from the interaction with this j atom. */
565 velecsum = _mm_add_ps(velecsum,velec);
569 /* Calculate temporary vectorial force */
570 tx = _mm_mul_ps(fscal,dx20);
571 ty = _mm_mul_ps(fscal,dy20);
572 tz = _mm_mul_ps(fscal,dz20);
574 /* Update vectorial force */
575 fix2 = _mm_add_ps(fix2,tx);
576 fiy2 = _mm_add_ps(fiy2,ty);
577 fiz2 = _mm_add_ps(fiz2,tz);
579 fjx0 = _mm_add_ps(fjx0,tx);
580 fjy0 = _mm_add_ps(fjy0,ty);
581 fjz0 = _mm_add_ps(fjz0,tz);
583 /**************************
584 * CALCULATE INTERACTIONS *
585 **************************/
587 r21 = _mm_mul_ps(rsq21,rinv21);
589 /* Calculate table index by multiplying r with table scale and truncate to integer */
590 rt = _mm_mul_ps(r21,vftabscale);
591 vfitab = _mm_cvttps_epi32(rt);
592 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
593 vfitab = _mm_slli_epi32(vfitab,2);
595 /* CUBIC SPLINE TABLE ELECTROSTATICS */
596 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
597 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
598 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
599 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
600 _MM_TRANSPOSE4_PS(Y,F,G,H);
601 Heps = _mm_mul_ps(vfeps,H);
602 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
603 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
604 velec = _mm_mul_ps(qq21,VV);
605 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
606 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
608 /* Update potential sum for this i atom from the interaction with this j atom. */
609 velecsum = _mm_add_ps(velecsum,velec);
613 /* Calculate temporary vectorial force */
614 tx = _mm_mul_ps(fscal,dx21);
615 ty = _mm_mul_ps(fscal,dy21);
616 tz = _mm_mul_ps(fscal,dz21);
618 /* Update vectorial force */
619 fix2 = _mm_add_ps(fix2,tx);
620 fiy2 = _mm_add_ps(fiy2,ty);
621 fiz2 = _mm_add_ps(fiz2,tz);
623 fjx1 = _mm_add_ps(fjx1,tx);
624 fjy1 = _mm_add_ps(fjy1,ty);
625 fjz1 = _mm_add_ps(fjz1,tz);
627 /**************************
628 * CALCULATE INTERACTIONS *
629 **************************/
631 r22 = _mm_mul_ps(rsq22,rinv22);
633 /* Calculate table index by multiplying r with table scale and truncate to integer */
634 rt = _mm_mul_ps(r22,vftabscale);
635 vfitab = _mm_cvttps_epi32(rt);
636 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
637 vfitab = _mm_slli_epi32(vfitab,2);
639 /* CUBIC SPLINE TABLE ELECTROSTATICS */
640 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
641 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
642 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
643 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
644 _MM_TRANSPOSE4_PS(Y,F,G,H);
645 Heps = _mm_mul_ps(vfeps,H);
646 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
647 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
648 velec = _mm_mul_ps(qq22,VV);
649 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
650 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
652 /* Update potential sum for this i atom from the interaction with this j atom. */
653 velecsum = _mm_add_ps(velecsum,velec);
657 /* Calculate temporary vectorial force */
658 tx = _mm_mul_ps(fscal,dx22);
659 ty = _mm_mul_ps(fscal,dy22);
660 tz = _mm_mul_ps(fscal,dz22);
662 /* Update vectorial force */
663 fix2 = _mm_add_ps(fix2,tx);
664 fiy2 = _mm_add_ps(fiy2,ty);
665 fiz2 = _mm_add_ps(fiz2,tz);
667 fjx2 = _mm_add_ps(fjx2,tx);
668 fjy2 = _mm_add_ps(fjy2,ty);
669 fjz2 = _mm_add_ps(fjz2,tz);
671 fjptrA = f+j_coord_offsetA;
672 fjptrB = f+j_coord_offsetB;
673 fjptrC = f+j_coord_offsetC;
674 fjptrD = f+j_coord_offsetD;
676 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
677 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
679 /* Inner loop uses 387 flops */
685 /* Get j neighbor index, and coordinate index */
686 jnrlistA = jjnr[jidx];
687 jnrlistB = jjnr[jidx+1];
688 jnrlistC = jjnr[jidx+2];
689 jnrlistD = jjnr[jidx+3];
690 /* Sign of each element will be negative for non-real atoms.
691 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
692 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
694 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
695 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
696 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
697 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
698 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
699 j_coord_offsetA = DIM*jnrA;
700 j_coord_offsetB = DIM*jnrB;
701 j_coord_offsetC = DIM*jnrC;
702 j_coord_offsetD = DIM*jnrD;
704 /* load j atom coordinates */
705 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
706 x+j_coord_offsetC,x+j_coord_offsetD,
707 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
709 /* Calculate displacement vector */
710 dx00 = _mm_sub_ps(ix0,jx0);
711 dy00 = _mm_sub_ps(iy0,jy0);
712 dz00 = _mm_sub_ps(iz0,jz0);
713 dx01 = _mm_sub_ps(ix0,jx1);
714 dy01 = _mm_sub_ps(iy0,jy1);
715 dz01 = _mm_sub_ps(iz0,jz1);
716 dx02 = _mm_sub_ps(ix0,jx2);
717 dy02 = _mm_sub_ps(iy0,jy2);
718 dz02 = _mm_sub_ps(iz0,jz2);
719 dx10 = _mm_sub_ps(ix1,jx0);
720 dy10 = _mm_sub_ps(iy1,jy0);
721 dz10 = _mm_sub_ps(iz1,jz0);
722 dx11 = _mm_sub_ps(ix1,jx1);
723 dy11 = _mm_sub_ps(iy1,jy1);
724 dz11 = _mm_sub_ps(iz1,jz1);
725 dx12 = _mm_sub_ps(ix1,jx2);
726 dy12 = _mm_sub_ps(iy1,jy2);
727 dz12 = _mm_sub_ps(iz1,jz2);
728 dx20 = _mm_sub_ps(ix2,jx0);
729 dy20 = _mm_sub_ps(iy2,jy0);
730 dz20 = _mm_sub_ps(iz2,jz0);
731 dx21 = _mm_sub_ps(ix2,jx1);
732 dy21 = _mm_sub_ps(iy2,jy1);
733 dz21 = _mm_sub_ps(iz2,jz1);
734 dx22 = _mm_sub_ps(ix2,jx2);
735 dy22 = _mm_sub_ps(iy2,jy2);
736 dz22 = _mm_sub_ps(iz2,jz2);
738 /* Calculate squared distance and things based on it */
739 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
740 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
741 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
742 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
743 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
744 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
745 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
746 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
747 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
749 rinv00 = gmx_mm_invsqrt_ps(rsq00);
750 rinv01 = gmx_mm_invsqrt_ps(rsq01);
751 rinv02 = gmx_mm_invsqrt_ps(rsq02);
752 rinv10 = gmx_mm_invsqrt_ps(rsq10);
753 rinv11 = gmx_mm_invsqrt_ps(rsq11);
754 rinv12 = gmx_mm_invsqrt_ps(rsq12);
755 rinv20 = gmx_mm_invsqrt_ps(rsq20);
756 rinv21 = gmx_mm_invsqrt_ps(rsq21);
757 rinv22 = gmx_mm_invsqrt_ps(rsq22);
759 fjx0 = _mm_setzero_ps();
760 fjy0 = _mm_setzero_ps();
761 fjz0 = _mm_setzero_ps();
762 fjx1 = _mm_setzero_ps();
763 fjy1 = _mm_setzero_ps();
764 fjz1 = _mm_setzero_ps();
765 fjx2 = _mm_setzero_ps();
766 fjy2 = _mm_setzero_ps();
767 fjz2 = _mm_setzero_ps();
769 /**************************
770 * CALCULATE INTERACTIONS *
771 **************************/
773 r00 = _mm_mul_ps(rsq00,rinv00);
774 r00 = _mm_andnot_ps(dummy_mask,r00);
776 /* Calculate table index by multiplying r with table scale and truncate to integer */
777 rt = _mm_mul_ps(r00,vftabscale);
778 vfitab = _mm_cvttps_epi32(rt);
779 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
780 vfitab = _mm_slli_epi32(vfitab,2);
782 /* CUBIC SPLINE TABLE ELECTROSTATICS */
783 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
784 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
785 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
786 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
787 _MM_TRANSPOSE4_PS(Y,F,G,H);
788 Heps = _mm_mul_ps(vfeps,H);
789 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
790 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
791 velec = _mm_mul_ps(qq00,VV);
792 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
793 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
795 /* Update potential sum for this i atom from the interaction with this j atom. */
796 velec = _mm_andnot_ps(dummy_mask,velec);
797 velecsum = _mm_add_ps(velecsum,velec);
801 fscal = _mm_andnot_ps(dummy_mask,fscal);
803 /* Calculate temporary vectorial force */
804 tx = _mm_mul_ps(fscal,dx00);
805 ty = _mm_mul_ps(fscal,dy00);
806 tz = _mm_mul_ps(fscal,dz00);
808 /* Update vectorial force */
809 fix0 = _mm_add_ps(fix0,tx);
810 fiy0 = _mm_add_ps(fiy0,ty);
811 fiz0 = _mm_add_ps(fiz0,tz);
813 fjx0 = _mm_add_ps(fjx0,tx);
814 fjy0 = _mm_add_ps(fjy0,ty);
815 fjz0 = _mm_add_ps(fjz0,tz);
817 /**************************
818 * CALCULATE INTERACTIONS *
819 **************************/
821 r01 = _mm_mul_ps(rsq01,rinv01);
822 r01 = _mm_andnot_ps(dummy_mask,r01);
824 /* Calculate table index by multiplying r with table scale and truncate to integer */
825 rt = _mm_mul_ps(r01,vftabscale);
826 vfitab = _mm_cvttps_epi32(rt);
827 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
828 vfitab = _mm_slli_epi32(vfitab,2);
830 /* CUBIC SPLINE TABLE ELECTROSTATICS */
831 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
832 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
833 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
834 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
835 _MM_TRANSPOSE4_PS(Y,F,G,H);
836 Heps = _mm_mul_ps(vfeps,H);
837 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
838 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
839 velec = _mm_mul_ps(qq01,VV);
840 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
841 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
843 /* Update potential sum for this i atom from the interaction with this j atom. */
844 velec = _mm_andnot_ps(dummy_mask,velec);
845 velecsum = _mm_add_ps(velecsum,velec);
849 fscal = _mm_andnot_ps(dummy_mask,fscal);
851 /* Calculate temporary vectorial force */
852 tx = _mm_mul_ps(fscal,dx01);
853 ty = _mm_mul_ps(fscal,dy01);
854 tz = _mm_mul_ps(fscal,dz01);
856 /* Update vectorial force */
857 fix0 = _mm_add_ps(fix0,tx);
858 fiy0 = _mm_add_ps(fiy0,ty);
859 fiz0 = _mm_add_ps(fiz0,tz);
861 fjx1 = _mm_add_ps(fjx1,tx);
862 fjy1 = _mm_add_ps(fjy1,ty);
863 fjz1 = _mm_add_ps(fjz1,tz);
865 /**************************
866 * CALCULATE INTERACTIONS *
867 **************************/
869 r02 = _mm_mul_ps(rsq02,rinv02);
870 r02 = _mm_andnot_ps(dummy_mask,r02);
872 /* Calculate table index by multiplying r with table scale and truncate to integer */
873 rt = _mm_mul_ps(r02,vftabscale);
874 vfitab = _mm_cvttps_epi32(rt);
875 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
876 vfitab = _mm_slli_epi32(vfitab,2);
878 /* CUBIC SPLINE TABLE ELECTROSTATICS */
879 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
880 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
881 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
882 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
883 _MM_TRANSPOSE4_PS(Y,F,G,H);
884 Heps = _mm_mul_ps(vfeps,H);
885 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
886 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
887 velec = _mm_mul_ps(qq02,VV);
888 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
889 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
891 /* Update potential sum for this i atom from the interaction with this j atom. */
892 velec = _mm_andnot_ps(dummy_mask,velec);
893 velecsum = _mm_add_ps(velecsum,velec);
897 fscal = _mm_andnot_ps(dummy_mask,fscal);
899 /* Calculate temporary vectorial force */
900 tx = _mm_mul_ps(fscal,dx02);
901 ty = _mm_mul_ps(fscal,dy02);
902 tz = _mm_mul_ps(fscal,dz02);
904 /* Update vectorial force */
905 fix0 = _mm_add_ps(fix0,tx);
906 fiy0 = _mm_add_ps(fiy0,ty);
907 fiz0 = _mm_add_ps(fiz0,tz);
909 fjx2 = _mm_add_ps(fjx2,tx);
910 fjy2 = _mm_add_ps(fjy2,ty);
911 fjz2 = _mm_add_ps(fjz2,tz);
913 /**************************
914 * CALCULATE INTERACTIONS *
915 **************************/
917 r10 = _mm_mul_ps(rsq10,rinv10);
918 r10 = _mm_andnot_ps(dummy_mask,r10);
920 /* Calculate table index by multiplying r with table scale and truncate to integer */
921 rt = _mm_mul_ps(r10,vftabscale);
922 vfitab = _mm_cvttps_epi32(rt);
923 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
924 vfitab = _mm_slli_epi32(vfitab,2);
926 /* CUBIC SPLINE TABLE ELECTROSTATICS */
927 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
928 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
929 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
930 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
931 _MM_TRANSPOSE4_PS(Y,F,G,H);
932 Heps = _mm_mul_ps(vfeps,H);
933 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
934 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
935 velec = _mm_mul_ps(qq10,VV);
936 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
937 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
939 /* Update potential sum for this i atom from the interaction with this j atom. */
940 velec = _mm_andnot_ps(dummy_mask,velec);
941 velecsum = _mm_add_ps(velecsum,velec);
945 fscal = _mm_andnot_ps(dummy_mask,fscal);
947 /* Calculate temporary vectorial force */
948 tx = _mm_mul_ps(fscal,dx10);
949 ty = _mm_mul_ps(fscal,dy10);
950 tz = _mm_mul_ps(fscal,dz10);
952 /* Update vectorial force */
953 fix1 = _mm_add_ps(fix1,tx);
954 fiy1 = _mm_add_ps(fiy1,ty);
955 fiz1 = _mm_add_ps(fiz1,tz);
957 fjx0 = _mm_add_ps(fjx0,tx);
958 fjy0 = _mm_add_ps(fjy0,ty);
959 fjz0 = _mm_add_ps(fjz0,tz);
961 /**************************
962 * CALCULATE INTERACTIONS *
963 **************************/
965 r11 = _mm_mul_ps(rsq11,rinv11);
966 r11 = _mm_andnot_ps(dummy_mask,r11);
968 /* Calculate table index by multiplying r with table scale and truncate to integer */
969 rt = _mm_mul_ps(r11,vftabscale);
970 vfitab = _mm_cvttps_epi32(rt);
971 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
972 vfitab = _mm_slli_epi32(vfitab,2);
974 /* CUBIC SPLINE TABLE ELECTROSTATICS */
975 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
976 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
977 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
978 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
979 _MM_TRANSPOSE4_PS(Y,F,G,H);
980 Heps = _mm_mul_ps(vfeps,H);
981 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
982 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
983 velec = _mm_mul_ps(qq11,VV);
984 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
985 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
987 /* Update potential sum for this i atom from the interaction with this j atom. */
988 velec = _mm_andnot_ps(dummy_mask,velec);
989 velecsum = _mm_add_ps(velecsum,velec);
993 fscal = _mm_andnot_ps(dummy_mask,fscal);
995 /* Calculate temporary vectorial force */
996 tx = _mm_mul_ps(fscal,dx11);
997 ty = _mm_mul_ps(fscal,dy11);
998 tz = _mm_mul_ps(fscal,dz11);
1000 /* Update vectorial force */
1001 fix1 = _mm_add_ps(fix1,tx);
1002 fiy1 = _mm_add_ps(fiy1,ty);
1003 fiz1 = _mm_add_ps(fiz1,tz);
1005 fjx1 = _mm_add_ps(fjx1,tx);
1006 fjy1 = _mm_add_ps(fjy1,ty);
1007 fjz1 = _mm_add_ps(fjz1,tz);
1009 /**************************
1010 * CALCULATE INTERACTIONS *
1011 **************************/
1013 r12 = _mm_mul_ps(rsq12,rinv12);
1014 r12 = _mm_andnot_ps(dummy_mask,r12);
1016 /* Calculate table index by multiplying r with table scale and truncate to integer */
1017 rt = _mm_mul_ps(r12,vftabscale);
1018 vfitab = _mm_cvttps_epi32(rt);
1019 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1020 vfitab = _mm_slli_epi32(vfitab,2);
1022 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1023 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1024 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1025 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1026 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1027 _MM_TRANSPOSE4_PS(Y,F,G,H);
1028 Heps = _mm_mul_ps(vfeps,H);
1029 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1030 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1031 velec = _mm_mul_ps(qq12,VV);
1032 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1033 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1035 /* Update potential sum for this i atom from the interaction with this j atom. */
1036 velec = _mm_andnot_ps(dummy_mask,velec);
1037 velecsum = _mm_add_ps(velecsum,velec);
1041 fscal = _mm_andnot_ps(dummy_mask,fscal);
1043 /* Calculate temporary vectorial force */
1044 tx = _mm_mul_ps(fscal,dx12);
1045 ty = _mm_mul_ps(fscal,dy12);
1046 tz = _mm_mul_ps(fscal,dz12);
1048 /* Update vectorial force */
1049 fix1 = _mm_add_ps(fix1,tx);
1050 fiy1 = _mm_add_ps(fiy1,ty);
1051 fiz1 = _mm_add_ps(fiz1,tz);
1053 fjx2 = _mm_add_ps(fjx2,tx);
1054 fjy2 = _mm_add_ps(fjy2,ty);
1055 fjz2 = _mm_add_ps(fjz2,tz);
1057 /**************************
1058 * CALCULATE INTERACTIONS *
1059 **************************/
1061 r20 = _mm_mul_ps(rsq20,rinv20);
1062 r20 = _mm_andnot_ps(dummy_mask,r20);
1064 /* Calculate table index by multiplying r with table scale and truncate to integer */
1065 rt = _mm_mul_ps(r20,vftabscale);
1066 vfitab = _mm_cvttps_epi32(rt);
1067 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1068 vfitab = _mm_slli_epi32(vfitab,2);
1070 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1071 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1072 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1073 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1074 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1075 _MM_TRANSPOSE4_PS(Y,F,G,H);
1076 Heps = _mm_mul_ps(vfeps,H);
1077 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1078 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1079 velec = _mm_mul_ps(qq20,VV);
1080 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1081 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1083 /* Update potential sum for this i atom from the interaction with this j atom. */
1084 velec = _mm_andnot_ps(dummy_mask,velec);
1085 velecsum = _mm_add_ps(velecsum,velec);
1089 fscal = _mm_andnot_ps(dummy_mask,fscal);
1091 /* Calculate temporary vectorial force */
1092 tx = _mm_mul_ps(fscal,dx20);
1093 ty = _mm_mul_ps(fscal,dy20);
1094 tz = _mm_mul_ps(fscal,dz20);
1096 /* Update vectorial force */
1097 fix2 = _mm_add_ps(fix2,tx);
1098 fiy2 = _mm_add_ps(fiy2,ty);
1099 fiz2 = _mm_add_ps(fiz2,tz);
1101 fjx0 = _mm_add_ps(fjx0,tx);
1102 fjy0 = _mm_add_ps(fjy0,ty);
1103 fjz0 = _mm_add_ps(fjz0,tz);
1105 /**************************
1106 * CALCULATE INTERACTIONS *
1107 **************************/
1109 r21 = _mm_mul_ps(rsq21,rinv21);
1110 r21 = _mm_andnot_ps(dummy_mask,r21);
1112 /* Calculate table index by multiplying r with table scale and truncate to integer */
1113 rt = _mm_mul_ps(r21,vftabscale);
1114 vfitab = _mm_cvttps_epi32(rt);
1115 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1116 vfitab = _mm_slli_epi32(vfitab,2);
1118 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1119 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1120 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1121 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1122 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1123 _MM_TRANSPOSE4_PS(Y,F,G,H);
1124 Heps = _mm_mul_ps(vfeps,H);
1125 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1126 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1127 velec = _mm_mul_ps(qq21,VV);
1128 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1129 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1131 /* Update potential sum for this i atom from the interaction with this j atom. */
1132 velec = _mm_andnot_ps(dummy_mask,velec);
1133 velecsum = _mm_add_ps(velecsum,velec);
1137 fscal = _mm_andnot_ps(dummy_mask,fscal);
1139 /* Calculate temporary vectorial force */
1140 tx = _mm_mul_ps(fscal,dx21);
1141 ty = _mm_mul_ps(fscal,dy21);
1142 tz = _mm_mul_ps(fscal,dz21);
1144 /* Update vectorial force */
1145 fix2 = _mm_add_ps(fix2,tx);
1146 fiy2 = _mm_add_ps(fiy2,ty);
1147 fiz2 = _mm_add_ps(fiz2,tz);
1149 fjx1 = _mm_add_ps(fjx1,tx);
1150 fjy1 = _mm_add_ps(fjy1,ty);
1151 fjz1 = _mm_add_ps(fjz1,tz);
1153 /**************************
1154 * CALCULATE INTERACTIONS *
1155 **************************/
1157 r22 = _mm_mul_ps(rsq22,rinv22);
1158 r22 = _mm_andnot_ps(dummy_mask,r22);
1160 /* Calculate table index by multiplying r with table scale and truncate to integer */
1161 rt = _mm_mul_ps(r22,vftabscale);
1162 vfitab = _mm_cvttps_epi32(rt);
1163 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1164 vfitab = _mm_slli_epi32(vfitab,2);
1166 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1167 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1168 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1169 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1170 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1171 _MM_TRANSPOSE4_PS(Y,F,G,H);
1172 Heps = _mm_mul_ps(vfeps,H);
1173 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1174 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1175 velec = _mm_mul_ps(qq22,VV);
1176 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1177 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1179 /* Update potential sum for this i atom from the interaction with this j atom. */
1180 velec = _mm_andnot_ps(dummy_mask,velec);
1181 velecsum = _mm_add_ps(velecsum,velec);
1185 fscal = _mm_andnot_ps(dummy_mask,fscal);
1187 /* Calculate temporary vectorial force */
1188 tx = _mm_mul_ps(fscal,dx22);
1189 ty = _mm_mul_ps(fscal,dy22);
1190 tz = _mm_mul_ps(fscal,dz22);
1192 /* Update vectorial force */
1193 fix2 = _mm_add_ps(fix2,tx);
1194 fiy2 = _mm_add_ps(fiy2,ty);
1195 fiz2 = _mm_add_ps(fiz2,tz);
1197 fjx2 = _mm_add_ps(fjx2,tx);
1198 fjy2 = _mm_add_ps(fjy2,ty);
1199 fjz2 = _mm_add_ps(fjz2,tz);
1201 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1202 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1203 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1204 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1206 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1207 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1209 /* Inner loop uses 396 flops */
1212 /* End of innermost loop */
1214 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1215 f+i_coord_offset,fshift+i_shift_offset);
1218 /* Update potential energies */
1219 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1221 /* Increment number of inner iterations */
1222 inneriter += j_index_end - j_index_start;
1224 /* Outer loop uses 19 flops */
1227 /* Increment number of outer iterations */
1230 /* Update outer/inner flops */
1232 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*396);
1235 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_sse2_single
1236 * Electrostatics interaction: CubicSplineTable
1237 * VdW interaction: None
1238 * Geometry: Water3-Water3
1239 * Calculate force/pot: Force
1242 nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_sse2_single
1243 (t_nblist * gmx_restrict nlist,
1244 rvec * gmx_restrict xx,
1245 rvec * gmx_restrict ff,
1246 t_forcerec * gmx_restrict fr,
1247 t_mdatoms * gmx_restrict mdatoms,
1248 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1249 t_nrnb * gmx_restrict nrnb)
1251 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1252 * just 0 for non-waters.
1253 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1254 * jnr indices corresponding to data put in the four positions in the SIMD register.
1256 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1257 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1258 int jnrA,jnrB,jnrC,jnrD;
1259 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1260 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1261 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1262 real rcutoff_scalar;
1263 real *shiftvec,*fshift,*x,*f;
1264 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1265 real scratch[4*DIM];
1266 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1268 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1270 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1272 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1273 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1274 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1275 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1276 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1277 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1278 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1279 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1280 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1281 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1282 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1283 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1284 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1285 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1286 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1287 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1288 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1291 __m128i ifour = _mm_set1_epi32(4);
1292 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1294 __m128 dummy_mask,cutoff_mask;
1295 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1296 __m128 one = _mm_set1_ps(1.0);
1297 __m128 two = _mm_set1_ps(2.0);
1303 jindex = nlist->jindex;
1305 shiftidx = nlist->shift;
1307 shiftvec = fr->shift_vec[0];
1308 fshift = fr->fshift[0];
1309 facel = _mm_set1_ps(fr->epsfac);
1310 charge = mdatoms->chargeA;
1312 vftab = kernel_data->table_elec->data;
1313 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
1315 /* Setup water-specific parameters */
1316 inr = nlist->iinr[0];
1317 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1318 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1319 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1321 jq0 = _mm_set1_ps(charge[inr+0]);
1322 jq1 = _mm_set1_ps(charge[inr+1]);
1323 jq2 = _mm_set1_ps(charge[inr+2]);
1324 qq00 = _mm_mul_ps(iq0,jq0);
1325 qq01 = _mm_mul_ps(iq0,jq1);
1326 qq02 = _mm_mul_ps(iq0,jq2);
1327 qq10 = _mm_mul_ps(iq1,jq0);
1328 qq11 = _mm_mul_ps(iq1,jq1);
1329 qq12 = _mm_mul_ps(iq1,jq2);
1330 qq20 = _mm_mul_ps(iq2,jq0);
1331 qq21 = _mm_mul_ps(iq2,jq1);
1332 qq22 = _mm_mul_ps(iq2,jq2);
1334 /* Avoid stupid compiler warnings */
1335 jnrA = jnrB = jnrC = jnrD = 0;
1336 j_coord_offsetA = 0;
1337 j_coord_offsetB = 0;
1338 j_coord_offsetC = 0;
1339 j_coord_offsetD = 0;
1344 for(iidx=0;iidx<4*DIM;iidx++)
1346 scratch[iidx] = 0.0;
1349 /* Start outer loop over neighborlists */
1350 for(iidx=0; iidx<nri; iidx++)
1352 /* Load shift vector for this list */
1353 i_shift_offset = DIM*shiftidx[iidx];
1355 /* Load limits for loop over neighbors */
1356 j_index_start = jindex[iidx];
1357 j_index_end = jindex[iidx+1];
1359 /* Get outer coordinate index */
1361 i_coord_offset = DIM*inr;
1363 /* Load i particle coords and add shift vector */
1364 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1365 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1367 fix0 = _mm_setzero_ps();
1368 fiy0 = _mm_setzero_ps();
1369 fiz0 = _mm_setzero_ps();
1370 fix1 = _mm_setzero_ps();
1371 fiy1 = _mm_setzero_ps();
1372 fiz1 = _mm_setzero_ps();
1373 fix2 = _mm_setzero_ps();
1374 fiy2 = _mm_setzero_ps();
1375 fiz2 = _mm_setzero_ps();
1377 /* Start inner kernel loop */
1378 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1381 /* Get j neighbor index, and coordinate index */
1383 jnrB = jjnr[jidx+1];
1384 jnrC = jjnr[jidx+2];
1385 jnrD = jjnr[jidx+3];
1386 j_coord_offsetA = DIM*jnrA;
1387 j_coord_offsetB = DIM*jnrB;
1388 j_coord_offsetC = DIM*jnrC;
1389 j_coord_offsetD = DIM*jnrD;
1391 /* load j atom coordinates */
1392 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1393 x+j_coord_offsetC,x+j_coord_offsetD,
1394 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1396 /* Calculate displacement vector */
1397 dx00 = _mm_sub_ps(ix0,jx0);
1398 dy00 = _mm_sub_ps(iy0,jy0);
1399 dz00 = _mm_sub_ps(iz0,jz0);
1400 dx01 = _mm_sub_ps(ix0,jx1);
1401 dy01 = _mm_sub_ps(iy0,jy1);
1402 dz01 = _mm_sub_ps(iz0,jz1);
1403 dx02 = _mm_sub_ps(ix0,jx2);
1404 dy02 = _mm_sub_ps(iy0,jy2);
1405 dz02 = _mm_sub_ps(iz0,jz2);
1406 dx10 = _mm_sub_ps(ix1,jx0);
1407 dy10 = _mm_sub_ps(iy1,jy0);
1408 dz10 = _mm_sub_ps(iz1,jz0);
1409 dx11 = _mm_sub_ps(ix1,jx1);
1410 dy11 = _mm_sub_ps(iy1,jy1);
1411 dz11 = _mm_sub_ps(iz1,jz1);
1412 dx12 = _mm_sub_ps(ix1,jx2);
1413 dy12 = _mm_sub_ps(iy1,jy2);
1414 dz12 = _mm_sub_ps(iz1,jz2);
1415 dx20 = _mm_sub_ps(ix2,jx0);
1416 dy20 = _mm_sub_ps(iy2,jy0);
1417 dz20 = _mm_sub_ps(iz2,jz0);
1418 dx21 = _mm_sub_ps(ix2,jx1);
1419 dy21 = _mm_sub_ps(iy2,jy1);
1420 dz21 = _mm_sub_ps(iz2,jz1);
1421 dx22 = _mm_sub_ps(ix2,jx2);
1422 dy22 = _mm_sub_ps(iy2,jy2);
1423 dz22 = _mm_sub_ps(iz2,jz2);
1425 /* Calculate squared distance and things based on it */
1426 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1427 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1428 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1429 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1430 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1431 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1432 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1433 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1434 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1436 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1437 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1438 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1439 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1440 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1441 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1442 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1443 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1444 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1446 fjx0 = _mm_setzero_ps();
1447 fjy0 = _mm_setzero_ps();
1448 fjz0 = _mm_setzero_ps();
1449 fjx1 = _mm_setzero_ps();
1450 fjy1 = _mm_setzero_ps();
1451 fjz1 = _mm_setzero_ps();
1452 fjx2 = _mm_setzero_ps();
1453 fjy2 = _mm_setzero_ps();
1454 fjz2 = _mm_setzero_ps();
1456 /**************************
1457 * CALCULATE INTERACTIONS *
1458 **************************/
1460 r00 = _mm_mul_ps(rsq00,rinv00);
1462 /* Calculate table index by multiplying r with table scale and truncate to integer */
1463 rt = _mm_mul_ps(r00,vftabscale);
1464 vfitab = _mm_cvttps_epi32(rt);
1465 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1466 vfitab = _mm_slli_epi32(vfitab,2);
1468 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1469 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1470 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1471 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1472 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1473 _MM_TRANSPOSE4_PS(Y,F,G,H);
1474 Heps = _mm_mul_ps(vfeps,H);
1475 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1476 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1477 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
1481 /* Calculate temporary vectorial force */
1482 tx = _mm_mul_ps(fscal,dx00);
1483 ty = _mm_mul_ps(fscal,dy00);
1484 tz = _mm_mul_ps(fscal,dz00);
1486 /* Update vectorial force */
1487 fix0 = _mm_add_ps(fix0,tx);
1488 fiy0 = _mm_add_ps(fiy0,ty);
1489 fiz0 = _mm_add_ps(fiz0,tz);
1491 fjx0 = _mm_add_ps(fjx0,tx);
1492 fjy0 = _mm_add_ps(fjy0,ty);
1493 fjz0 = _mm_add_ps(fjz0,tz);
1495 /**************************
1496 * CALCULATE INTERACTIONS *
1497 **************************/
1499 r01 = _mm_mul_ps(rsq01,rinv01);
1501 /* Calculate table index by multiplying r with table scale and truncate to integer */
1502 rt = _mm_mul_ps(r01,vftabscale);
1503 vfitab = _mm_cvttps_epi32(rt);
1504 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1505 vfitab = _mm_slli_epi32(vfitab,2);
1507 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1508 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1509 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1510 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1511 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1512 _MM_TRANSPOSE4_PS(Y,F,G,H);
1513 Heps = _mm_mul_ps(vfeps,H);
1514 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1515 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1516 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
1520 /* Calculate temporary vectorial force */
1521 tx = _mm_mul_ps(fscal,dx01);
1522 ty = _mm_mul_ps(fscal,dy01);
1523 tz = _mm_mul_ps(fscal,dz01);
1525 /* Update vectorial force */
1526 fix0 = _mm_add_ps(fix0,tx);
1527 fiy0 = _mm_add_ps(fiy0,ty);
1528 fiz0 = _mm_add_ps(fiz0,tz);
1530 fjx1 = _mm_add_ps(fjx1,tx);
1531 fjy1 = _mm_add_ps(fjy1,ty);
1532 fjz1 = _mm_add_ps(fjz1,tz);
1534 /**************************
1535 * CALCULATE INTERACTIONS *
1536 **************************/
1538 r02 = _mm_mul_ps(rsq02,rinv02);
1540 /* Calculate table index by multiplying r with table scale and truncate to integer */
1541 rt = _mm_mul_ps(r02,vftabscale);
1542 vfitab = _mm_cvttps_epi32(rt);
1543 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1544 vfitab = _mm_slli_epi32(vfitab,2);
1546 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1547 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1548 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1549 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1550 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1551 _MM_TRANSPOSE4_PS(Y,F,G,H);
1552 Heps = _mm_mul_ps(vfeps,H);
1553 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1554 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1555 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
1559 /* Calculate temporary vectorial force */
1560 tx = _mm_mul_ps(fscal,dx02);
1561 ty = _mm_mul_ps(fscal,dy02);
1562 tz = _mm_mul_ps(fscal,dz02);
1564 /* Update vectorial force */
1565 fix0 = _mm_add_ps(fix0,tx);
1566 fiy0 = _mm_add_ps(fiy0,ty);
1567 fiz0 = _mm_add_ps(fiz0,tz);
1569 fjx2 = _mm_add_ps(fjx2,tx);
1570 fjy2 = _mm_add_ps(fjy2,ty);
1571 fjz2 = _mm_add_ps(fjz2,tz);
1573 /**************************
1574 * CALCULATE INTERACTIONS *
1575 **************************/
1577 r10 = _mm_mul_ps(rsq10,rinv10);
1579 /* Calculate table index by multiplying r with table scale and truncate to integer */
1580 rt = _mm_mul_ps(r10,vftabscale);
1581 vfitab = _mm_cvttps_epi32(rt);
1582 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1583 vfitab = _mm_slli_epi32(vfitab,2);
1585 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1586 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1587 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1588 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1589 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1590 _MM_TRANSPOSE4_PS(Y,F,G,H);
1591 Heps = _mm_mul_ps(vfeps,H);
1592 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1593 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1594 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1598 /* Calculate temporary vectorial force */
1599 tx = _mm_mul_ps(fscal,dx10);
1600 ty = _mm_mul_ps(fscal,dy10);
1601 tz = _mm_mul_ps(fscal,dz10);
1603 /* Update vectorial force */
1604 fix1 = _mm_add_ps(fix1,tx);
1605 fiy1 = _mm_add_ps(fiy1,ty);
1606 fiz1 = _mm_add_ps(fiz1,tz);
1608 fjx0 = _mm_add_ps(fjx0,tx);
1609 fjy0 = _mm_add_ps(fjy0,ty);
1610 fjz0 = _mm_add_ps(fjz0,tz);
1612 /**************************
1613 * CALCULATE INTERACTIONS *
1614 **************************/
1616 r11 = _mm_mul_ps(rsq11,rinv11);
1618 /* Calculate table index by multiplying r with table scale and truncate to integer */
1619 rt = _mm_mul_ps(r11,vftabscale);
1620 vfitab = _mm_cvttps_epi32(rt);
1621 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1622 vfitab = _mm_slli_epi32(vfitab,2);
1624 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1625 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1626 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1627 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1628 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1629 _MM_TRANSPOSE4_PS(Y,F,G,H);
1630 Heps = _mm_mul_ps(vfeps,H);
1631 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1632 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1633 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1637 /* Calculate temporary vectorial force */
1638 tx = _mm_mul_ps(fscal,dx11);
1639 ty = _mm_mul_ps(fscal,dy11);
1640 tz = _mm_mul_ps(fscal,dz11);
1642 /* Update vectorial force */
1643 fix1 = _mm_add_ps(fix1,tx);
1644 fiy1 = _mm_add_ps(fiy1,ty);
1645 fiz1 = _mm_add_ps(fiz1,tz);
1647 fjx1 = _mm_add_ps(fjx1,tx);
1648 fjy1 = _mm_add_ps(fjy1,ty);
1649 fjz1 = _mm_add_ps(fjz1,tz);
1651 /**************************
1652 * CALCULATE INTERACTIONS *
1653 **************************/
1655 r12 = _mm_mul_ps(rsq12,rinv12);
1657 /* Calculate table index by multiplying r with table scale and truncate to integer */
1658 rt = _mm_mul_ps(r12,vftabscale);
1659 vfitab = _mm_cvttps_epi32(rt);
1660 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1661 vfitab = _mm_slli_epi32(vfitab,2);
1663 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1664 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1665 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1666 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1667 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1668 _MM_TRANSPOSE4_PS(Y,F,G,H);
1669 Heps = _mm_mul_ps(vfeps,H);
1670 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1671 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1672 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1676 /* Calculate temporary vectorial force */
1677 tx = _mm_mul_ps(fscal,dx12);
1678 ty = _mm_mul_ps(fscal,dy12);
1679 tz = _mm_mul_ps(fscal,dz12);
1681 /* Update vectorial force */
1682 fix1 = _mm_add_ps(fix1,tx);
1683 fiy1 = _mm_add_ps(fiy1,ty);
1684 fiz1 = _mm_add_ps(fiz1,tz);
1686 fjx2 = _mm_add_ps(fjx2,tx);
1687 fjy2 = _mm_add_ps(fjy2,ty);
1688 fjz2 = _mm_add_ps(fjz2,tz);
1690 /**************************
1691 * CALCULATE INTERACTIONS *
1692 **************************/
1694 r20 = _mm_mul_ps(rsq20,rinv20);
1696 /* Calculate table index by multiplying r with table scale and truncate to integer */
1697 rt = _mm_mul_ps(r20,vftabscale);
1698 vfitab = _mm_cvttps_epi32(rt);
1699 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1700 vfitab = _mm_slli_epi32(vfitab,2);
1702 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1703 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1704 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1705 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1706 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1707 _MM_TRANSPOSE4_PS(Y,F,G,H);
1708 Heps = _mm_mul_ps(vfeps,H);
1709 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1710 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1711 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1715 /* Calculate temporary vectorial force */
1716 tx = _mm_mul_ps(fscal,dx20);
1717 ty = _mm_mul_ps(fscal,dy20);
1718 tz = _mm_mul_ps(fscal,dz20);
1720 /* Update vectorial force */
1721 fix2 = _mm_add_ps(fix2,tx);
1722 fiy2 = _mm_add_ps(fiy2,ty);
1723 fiz2 = _mm_add_ps(fiz2,tz);
1725 fjx0 = _mm_add_ps(fjx0,tx);
1726 fjy0 = _mm_add_ps(fjy0,ty);
1727 fjz0 = _mm_add_ps(fjz0,tz);
1729 /**************************
1730 * CALCULATE INTERACTIONS *
1731 **************************/
1733 r21 = _mm_mul_ps(rsq21,rinv21);
1735 /* Calculate table index by multiplying r with table scale and truncate to integer */
1736 rt = _mm_mul_ps(r21,vftabscale);
1737 vfitab = _mm_cvttps_epi32(rt);
1738 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1739 vfitab = _mm_slli_epi32(vfitab,2);
1741 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1742 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1743 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1744 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1745 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1746 _MM_TRANSPOSE4_PS(Y,F,G,H);
1747 Heps = _mm_mul_ps(vfeps,H);
1748 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1749 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1750 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1754 /* Calculate temporary vectorial force */
1755 tx = _mm_mul_ps(fscal,dx21);
1756 ty = _mm_mul_ps(fscal,dy21);
1757 tz = _mm_mul_ps(fscal,dz21);
1759 /* Update vectorial force */
1760 fix2 = _mm_add_ps(fix2,tx);
1761 fiy2 = _mm_add_ps(fiy2,ty);
1762 fiz2 = _mm_add_ps(fiz2,tz);
1764 fjx1 = _mm_add_ps(fjx1,tx);
1765 fjy1 = _mm_add_ps(fjy1,ty);
1766 fjz1 = _mm_add_ps(fjz1,tz);
1768 /**************************
1769 * CALCULATE INTERACTIONS *
1770 **************************/
1772 r22 = _mm_mul_ps(rsq22,rinv22);
1774 /* Calculate table index by multiplying r with table scale and truncate to integer */
1775 rt = _mm_mul_ps(r22,vftabscale);
1776 vfitab = _mm_cvttps_epi32(rt);
1777 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1778 vfitab = _mm_slli_epi32(vfitab,2);
1780 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1781 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1782 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1783 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1784 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1785 _MM_TRANSPOSE4_PS(Y,F,G,H);
1786 Heps = _mm_mul_ps(vfeps,H);
1787 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1788 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1789 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1793 /* Calculate temporary vectorial force */
1794 tx = _mm_mul_ps(fscal,dx22);
1795 ty = _mm_mul_ps(fscal,dy22);
1796 tz = _mm_mul_ps(fscal,dz22);
1798 /* Update vectorial force */
1799 fix2 = _mm_add_ps(fix2,tx);
1800 fiy2 = _mm_add_ps(fiy2,ty);
1801 fiz2 = _mm_add_ps(fiz2,tz);
1803 fjx2 = _mm_add_ps(fjx2,tx);
1804 fjy2 = _mm_add_ps(fjy2,ty);
1805 fjz2 = _mm_add_ps(fjz2,tz);
1807 fjptrA = f+j_coord_offsetA;
1808 fjptrB = f+j_coord_offsetB;
1809 fjptrC = f+j_coord_offsetC;
1810 fjptrD = f+j_coord_offsetD;
1812 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1813 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1815 /* Inner loop uses 351 flops */
1818 if(jidx<j_index_end)
1821 /* Get j neighbor index, and coordinate index */
1822 jnrlistA = jjnr[jidx];
1823 jnrlistB = jjnr[jidx+1];
1824 jnrlistC = jjnr[jidx+2];
1825 jnrlistD = jjnr[jidx+3];
1826 /* Sign of each element will be negative for non-real atoms.
1827 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1828 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1830 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1831 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1832 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1833 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1834 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1835 j_coord_offsetA = DIM*jnrA;
1836 j_coord_offsetB = DIM*jnrB;
1837 j_coord_offsetC = DIM*jnrC;
1838 j_coord_offsetD = DIM*jnrD;
1840 /* load j atom coordinates */
1841 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1842 x+j_coord_offsetC,x+j_coord_offsetD,
1843 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1845 /* Calculate displacement vector */
1846 dx00 = _mm_sub_ps(ix0,jx0);
1847 dy00 = _mm_sub_ps(iy0,jy0);
1848 dz00 = _mm_sub_ps(iz0,jz0);
1849 dx01 = _mm_sub_ps(ix0,jx1);
1850 dy01 = _mm_sub_ps(iy0,jy1);
1851 dz01 = _mm_sub_ps(iz0,jz1);
1852 dx02 = _mm_sub_ps(ix0,jx2);
1853 dy02 = _mm_sub_ps(iy0,jy2);
1854 dz02 = _mm_sub_ps(iz0,jz2);
1855 dx10 = _mm_sub_ps(ix1,jx0);
1856 dy10 = _mm_sub_ps(iy1,jy0);
1857 dz10 = _mm_sub_ps(iz1,jz0);
1858 dx11 = _mm_sub_ps(ix1,jx1);
1859 dy11 = _mm_sub_ps(iy1,jy1);
1860 dz11 = _mm_sub_ps(iz1,jz1);
1861 dx12 = _mm_sub_ps(ix1,jx2);
1862 dy12 = _mm_sub_ps(iy1,jy2);
1863 dz12 = _mm_sub_ps(iz1,jz2);
1864 dx20 = _mm_sub_ps(ix2,jx0);
1865 dy20 = _mm_sub_ps(iy2,jy0);
1866 dz20 = _mm_sub_ps(iz2,jz0);
1867 dx21 = _mm_sub_ps(ix2,jx1);
1868 dy21 = _mm_sub_ps(iy2,jy1);
1869 dz21 = _mm_sub_ps(iz2,jz1);
1870 dx22 = _mm_sub_ps(ix2,jx2);
1871 dy22 = _mm_sub_ps(iy2,jy2);
1872 dz22 = _mm_sub_ps(iz2,jz2);
1874 /* Calculate squared distance and things based on it */
1875 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1876 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1877 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1878 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1879 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1880 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1881 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1882 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1883 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1885 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1886 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1887 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1888 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1889 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1890 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1891 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1892 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1893 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1895 fjx0 = _mm_setzero_ps();
1896 fjy0 = _mm_setzero_ps();
1897 fjz0 = _mm_setzero_ps();
1898 fjx1 = _mm_setzero_ps();
1899 fjy1 = _mm_setzero_ps();
1900 fjz1 = _mm_setzero_ps();
1901 fjx2 = _mm_setzero_ps();
1902 fjy2 = _mm_setzero_ps();
1903 fjz2 = _mm_setzero_ps();
1905 /**************************
1906 * CALCULATE INTERACTIONS *
1907 **************************/
1909 r00 = _mm_mul_ps(rsq00,rinv00);
1910 r00 = _mm_andnot_ps(dummy_mask,r00);
1912 /* Calculate table index by multiplying r with table scale and truncate to integer */
1913 rt = _mm_mul_ps(r00,vftabscale);
1914 vfitab = _mm_cvttps_epi32(rt);
1915 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1916 vfitab = _mm_slli_epi32(vfitab,2);
1918 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1919 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1920 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1921 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1922 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1923 _MM_TRANSPOSE4_PS(Y,F,G,H);
1924 Heps = _mm_mul_ps(vfeps,H);
1925 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1926 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1927 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
1931 fscal = _mm_andnot_ps(dummy_mask,fscal);
1933 /* Calculate temporary vectorial force */
1934 tx = _mm_mul_ps(fscal,dx00);
1935 ty = _mm_mul_ps(fscal,dy00);
1936 tz = _mm_mul_ps(fscal,dz00);
1938 /* Update vectorial force */
1939 fix0 = _mm_add_ps(fix0,tx);
1940 fiy0 = _mm_add_ps(fiy0,ty);
1941 fiz0 = _mm_add_ps(fiz0,tz);
1943 fjx0 = _mm_add_ps(fjx0,tx);
1944 fjy0 = _mm_add_ps(fjy0,ty);
1945 fjz0 = _mm_add_ps(fjz0,tz);
1947 /**************************
1948 * CALCULATE INTERACTIONS *
1949 **************************/
1951 r01 = _mm_mul_ps(rsq01,rinv01);
1952 r01 = _mm_andnot_ps(dummy_mask,r01);
1954 /* Calculate table index by multiplying r with table scale and truncate to integer */
1955 rt = _mm_mul_ps(r01,vftabscale);
1956 vfitab = _mm_cvttps_epi32(rt);
1957 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1958 vfitab = _mm_slli_epi32(vfitab,2);
1960 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1961 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1962 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1963 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1964 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1965 _MM_TRANSPOSE4_PS(Y,F,G,H);
1966 Heps = _mm_mul_ps(vfeps,H);
1967 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1968 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1969 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
1973 fscal = _mm_andnot_ps(dummy_mask,fscal);
1975 /* Calculate temporary vectorial force */
1976 tx = _mm_mul_ps(fscal,dx01);
1977 ty = _mm_mul_ps(fscal,dy01);
1978 tz = _mm_mul_ps(fscal,dz01);
1980 /* Update vectorial force */
1981 fix0 = _mm_add_ps(fix0,tx);
1982 fiy0 = _mm_add_ps(fiy0,ty);
1983 fiz0 = _mm_add_ps(fiz0,tz);
1985 fjx1 = _mm_add_ps(fjx1,tx);
1986 fjy1 = _mm_add_ps(fjy1,ty);
1987 fjz1 = _mm_add_ps(fjz1,tz);
1989 /**************************
1990 * CALCULATE INTERACTIONS *
1991 **************************/
1993 r02 = _mm_mul_ps(rsq02,rinv02);
1994 r02 = _mm_andnot_ps(dummy_mask,r02);
1996 /* Calculate table index by multiplying r with table scale and truncate to integer */
1997 rt = _mm_mul_ps(r02,vftabscale);
1998 vfitab = _mm_cvttps_epi32(rt);
1999 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2000 vfitab = _mm_slli_epi32(vfitab,2);
2002 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2003 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2004 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2005 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2006 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2007 _MM_TRANSPOSE4_PS(Y,F,G,H);
2008 Heps = _mm_mul_ps(vfeps,H);
2009 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2010 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2011 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
2015 fscal = _mm_andnot_ps(dummy_mask,fscal);
2017 /* Calculate temporary vectorial force */
2018 tx = _mm_mul_ps(fscal,dx02);
2019 ty = _mm_mul_ps(fscal,dy02);
2020 tz = _mm_mul_ps(fscal,dz02);
2022 /* Update vectorial force */
2023 fix0 = _mm_add_ps(fix0,tx);
2024 fiy0 = _mm_add_ps(fiy0,ty);
2025 fiz0 = _mm_add_ps(fiz0,tz);
2027 fjx2 = _mm_add_ps(fjx2,tx);
2028 fjy2 = _mm_add_ps(fjy2,ty);
2029 fjz2 = _mm_add_ps(fjz2,tz);
2031 /**************************
2032 * CALCULATE INTERACTIONS *
2033 **************************/
2035 r10 = _mm_mul_ps(rsq10,rinv10);
2036 r10 = _mm_andnot_ps(dummy_mask,r10);
2038 /* Calculate table index by multiplying r with table scale and truncate to integer */
2039 rt = _mm_mul_ps(r10,vftabscale);
2040 vfitab = _mm_cvttps_epi32(rt);
2041 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2042 vfitab = _mm_slli_epi32(vfitab,2);
2044 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2045 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2046 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2047 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2048 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2049 _MM_TRANSPOSE4_PS(Y,F,G,H);
2050 Heps = _mm_mul_ps(vfeps,H);
2051 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2052 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2053 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
2057 fscal = _mm_andnot_ps(dummy_mask,fscal);
2059 /* Calculate temporary vectorial force */
2060 tx = _mm_mul_ps(fscal,dx10);
2061 ty = _mm_mul_ps(fscal,dy10);
2062 tz = _mm_mul_ps(fscal,dz10);
2064 /* Update vectorial force */
2065 fix1 = _mm_add_ps(fix1,tx);
2066 fiy1 = _mm_add_ps(fiy1,ty);
2067 fiz1 = _mm_add_ps(fiz1,tz);
2069 fjx0 = _mm_add_ps(fjx0,tx);
2070 fjy0 = _mm_add_ps(fjy0,ty);
2071 fjz0 = _mm_add_ps(fjz0,tz);
2073 /**************************
2074 * CALCULATE INTERACTIONS *
2075 **************************/
2077 r11 = _mm_mul_ps(rsq11,rinv11);
2078 r11 = _mm_andnot_ps(dummy_mask,r11);
2080 /* Calculate table index by multiplying r with table scale and truncate to integer */
2081 rt = _mm_mul_ps(r11,vftabscale);
2082 vfitab = _mm_cvttps_epi32(rt);
2083 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2084 vfitab = _mm_slli_epi32(vfitab,2);
2086 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2087 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2088 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2089 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2090 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2091 _MM_TRANSPOSE4_PS(Y,F,G,H);
2092 Heps = _mm_mul_ps(vfeps,H);
2093 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2094 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2095 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
2099 fscal = _mm_andnot_ps(dummy_mask,fscal);
2101 /* Calculate temporary vectorial force */
2102 tx = _mm_mul_ps(fscal,dx11);
2103 ty = _mm_mul_ps(fscal,dy11);
2104 tz = _mm_mul_ps(fscal,dz11);
2106 /* Update vectorial force */
2107 fix1 = _mm_add_ps(fix1,tx);
2108 fiy1 = _mm_add_ps(fiy1,ty);
2109 fiz1 = _mm_add_ps(fiz1,tz);
2111 fjx1 = _mm_add_ps(fjx1,tx);
2112 fjy1 = _mm_add_ps(fjy1,ty);
2113 fjz1 = _mm_add_ps(fjz1,tz);
2115 /**************************
2116 * CALCULATE INTERACTIONS *
2117 **************************/
2119 r12 = _mm_mul_ps(rsq12,rinv12);
2120 r12 = _mm_andnot_ps(dummy_mask,r12);
2122 /* Calculate table index by multiplying r with table scale and truncate to integer */
2123 rt = _mm_mul_ps(r12,vftabscale);
2124 vfitab = _mm_cvttps_epi32(rt);
2125 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2126 vfitab = _mm_slli_epi32(vfitab,2);
2128 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2129 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2130 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2131 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2132 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2133 _MM_TRANSPOSE4_PS(Y,F,G,H);
2134 Heps = _mm_mul_ps(vfeps,H);
2135 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2136 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2137 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
2141 fscal = _mm_andnot_ps(dummy_mask,fscal);
2143 /* Calculate temporary vectorial force */
2144 tx = _mm_mul_ps(fscal,dx12);
2145 ty = _mm_mul_ps(fscal,dy12);
2146 tz = _mm_mul_ps(fscal,dz12);
2148 /* Update vectorial force */
2149 fix1 = _mm_add_ps(fix1,tx);
2150 fiy1 = _mm_add_ps(fiy1,ty);
2151 fiz1 = _mm_add_ps(fiz1,tz);
2153 fjx2 = _mm_add_ps(fjx2,tx);
2154 fjy2 = _mm_add_ps(fjy2,ty);
2155 fjz2 = _mm_add_ps(fjz2,tz);
2157 /**************************
2158 * CALCULATE INTERACTIONS *
2159 **************************/
2161 r20 = _mm_mul_ps(rsq20,rinv20);
2162 r20 = _mm_andnot_ps(dummy_mask,r20);
2164 /* Calculate table index by multiplying r with table scale and truncate to integer */
2165 rt = _mm_mul_ps(r20,vftabscale);
2166 vfitab = _mm_cvttps_epi32(rt);
2167 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2168 vfitab = _mm_slli_epi32(vfitab,2);
2170 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2171 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2172 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2173 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2174 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2175 _MM_TRANSPOSE4_PS(Y,F,G,H);
2176 Heps = _mm_mul_ps(vfeps,H);
2177 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2178 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2179 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
2183 fscal = _mm_andnot_ps(dummy_mask,fscal);
2185 /* Calculate temporary vectorial force */
2186 tx = _mm_mul_ps(fscal,dx20);
2187 ty = _mm_mul_ps(fscal,dy20);
2188 tz = _mm_mul_ps(fscal,dz20);
2190 /* Update vectorial force */
2191 fix2 = _mm_add_ps(fix2,tx);
2192 fiy2 = _mm_add_ps(fiy2,ty);
2193 fiz2 = _mm_add_ps(fiz2,tz);
2195 fjx0 = _mm_add_ps(fjx0,tx);
2196 fjy0 = _mm_add_ps(fjy0,ty);
2197 fjz0 = _mm_add_ps(fjz0,tz);
2199 /**************************
2200 * CALCULATE INTERACTIONS *
2201 **************************/
2203 r21 = _mm_mul_ps(rsq21,rinv21);
2204 r21 = _mm_andnot_ps(dummy_mask,r21);
2206 /* Calculate table index by multiplying r with table scale and truncate to integer */
2207 rt = _mm_mul_ps(r21,vftabscale);
2208 vfitab = _mm_cvttps_epi32(rt);
2209 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2210 vfitab = _mm_slli_epi32(vfitab,2);
2212 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2213 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2214 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2215 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2216 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2217 _MM_TRANSPOSE4_PS(Y,F,G,H);
2218 Heps = _mm_mul_ps(vfeps,H);
2219 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2220 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2221 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
2225 fscal = _mm_andnot_ps(dummy_mask,fscal);
2227 /* Calculate temporary vectorial force */
2228 tx = _mm_mul_ps(fscal,dx21);
2229 ty = _mm_mul_ps(fscal,dy21);
2230 tz = _mm_mul_ps(fscal,dz21);
2232 /* Update vectorial force */
2233 fix2 = _mm_add_ps(fix2,tx);
2234 fiy2 = _mm_add_ps(fiy2,ty);
2235 fiz2 = _mm_add_ps(fiz2,tz);
2237 fjx1 = _mm_add_ps(fjx1,tx);
2238 fjy1 = _mm_add_ps(fjy1,ty);
2239 fjz1 = _mm_add_ps(fjz1,tz);
2241 /**************************
2242 * CALCULATE INTERACTIONS *
2243 **************************/
2245 r22 = _mm_mul_ps(rsq22,rinv22);
2246 r22 = _mm_andnot_ps(dummy_mask,r22);
2248 /* Calculate table index by multiplying r with table scale and truncate to integer */
2249 rt = _mm_mul_ps(r22,vftabscale);
2250 vfitab = _mm_cvttps_epi32(rt);
2251 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2252 vfitab = _mm_slli_epi32(vfitab,2);
2254 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2255 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2256 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2257 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2258 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2259 _MM_TRANSPOSE4_PS(Y,F,G,H);
2260 Heps = _mm_mul_ps(vfeps,H);
2261 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2262 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2263 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
2267 fscal = _mm_andnot_ps(dummy_mask,fscal);
2269 /* Calculate temporary vectorial force */
2270 tx = _mm_mul_ps(fscal,dx22);
2271 ty = _mm_mul_ps(fscal,dy22);
2272 tz = _mm_mul_ps(fscal,dz22);
2274 /* Update vectorial force */
2275 fix2 = _mm_add_ps(fix2,tx);
2276 fiy2 = _mm_add_ps(fiy2,ty);
2277 fiz2 = _mm_add_ps(fiz2,tz);
2279 fjx2 = _mm_add_ps(fjx2,tx);
2280 fjy2 = _mm_add_ps(fjy2,ty);
2281 fjz2 = _mm_add_ps(fjz2,tz);
2283 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2284 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2285 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2286 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2288 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2289 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2291 /* Inner loop uses 360 flops */
2294 /* End of innermost loop */
2296 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2297 f+i_coord_offset,fshift+i_shift_offset);
2299 /* Increment number of inner iterations */
2300 inneriter += j_index_end - j_index_start;
2302 /* Outer loop uses 18 flops */
2305 /* Increment number of outer iterations */
2308 /* Update outer/inner flops */
2310 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*360);