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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW3W3_VF_avx_128_fma_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_avx_128_fma_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
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,twovfeps,vftabscale,Y,F,G,H,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);
285 vfeps = _mm_frcz_ps(rt);
287 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
289 twovfeps = _mm_add_ps(vfeps,vfeps);
290 vfitab = _mm_slli_epi32(vfitab,2);
292 /* CUBIC SPLINE TABLE ELECTROSTATICS */
293 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
294 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
295 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
296 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
297 _MM_TRANSPOSE4_PS(Y,F,G,H);
298 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
299 VV = _mm_macc_ps(vfeps,Fp,Y);
300 velec = _mm_mul_ps(qq00,VV);
301 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
302 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
304 /* Update potential sum for this i atom from the interaction with this j atom. */
305 velecsum = _mm_add_ps(velecsum,velec);
309 /* Update vectorial force */
310 fix0 = _mm_macc_ps(dx00,fscal,fix0);
311 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
312 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
314 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
315 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
316 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
318 /**************************
319 * CALCULATE INTERACTIONS *
320 **************************/
322 r01 = _mm_mul_ps(rsq01,rinv01);
324 /* Calculate table index by multiplying r with table scale and truncate to integer */
325 rt = _mm_mul_ps(r01,vftabscale);
326 vfitab = _mm_cvttps_epi32(rt);
328 vfeps = _mm_frcz_ps(rt);
330 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
332 twovfeps = _mm_add_ps(vfeps,vfeps);
333 vfitab = _mm_slli_epi32(vfitab,2);
335 /* CUBIC SPLINE TABLE ELECTROSTATICS */
336 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
337 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
338 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
339 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
340 _MM_TRANSPOSE4_PS(Y,F,G,H);
341 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
342 VV = _mm_macc_ps(vfeps,Fp,Y);
343 velec = _mm_mul_ps(qq01,VV);
344 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
345 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
347 /* Update potential sum for this i atom from the interaction with this j atom. */
348 velecsum = _mm_add_ps(velecsum,velec);
352 /* Update vectorial force */
353 fix0 = _mm_macc_ps(dx01,fscal,fix0);
354 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
355 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
357 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
358 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
359 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
361 /**************************
362 * CALCULATE INTERACTIONS *
363 **************************/
365 r02 = _mm_mul_ps(rsq02,rinv02);
367 /* Calculate table index by multiplying r with table scale and truncate to integer */
368 rt = _mm_mul_ps(r02,vftabscale);
369 vfitab = _mm_cvttps_epi32(rt);
371 vfeps = _mm_frcz_ps(rt);
373 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
375 twovfeps = _mm_add_ps(vfeps,vfeps);
376 vfitab = _mm_slli_epi32(vfitab,2);
378 /* CUBIC SPLINE TABLE ELECTROSTATICS */
379 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
380 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
381 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
382 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
383 _MM_TRANSPOSE4_PS(Y,F,G,H);
384 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
385 VV = _mm_macc_ps(vfeps,Fp,Y);
386 velec = _mm_mul_ps(qq02,VV);
387 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
388 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
390 /* Update potential sum for this i atom from the interaction with this j atom. */
391 velecsum = _mm_add_ps(velecsum,velec);
395 /* Update vectorial force */
396 fix0 = _mm_macc_ps(dx02,fscal,fix0);
397 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
398 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
400 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
401 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
402 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
404 /**************************
405 * CALCULATE INTERACTIONS *
406 **************************/
408 r10 = _mm_mul_ps(rsq10,rinv10);
410 /* Calculate table index by multiplying r with table scale and truncate to integer */
411 rt = _mm_mul_ps(r10,vftabscale);
412 vfitab = _mm_cvttps_epi32(rt);
414 vfeps = _mm_frcz_ps(rt);
416 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
418 twovfeps = _mm_add_ps(vfeps,vfeps);
419 vfitab = _mm_slli_epi32(vfitab,2);
421 /* CUBIC SPLINE TABLE ELECTROSTATICS */
422 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
423 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
424 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
425 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
426 _MM_TRANSPOSE4_PS(Y,F,G,H);
427 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
428 VV = _mm_macc_ps(vfeps,Fp,Y);
429 velec = _mm_mul_ps(qq10,VV);
430 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
431 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
433 /* Update potential sum for this i atom from the interaction with this j atom. */
434 velecsum = _mm_add_ps(velecsum,velec);
438 /* Update vectorial force */
439 fix1 = _mm_macc_ps(dx10,fscal,fix1);
440 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
441 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
443 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
444 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
445 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
447 /**************************
448 * CALCULATE INTERACTIONS *
449 **************************/
451 r11 = _mm_mul_ps(rsq11,rinv11);
453 /* Calculate table index by multiplying r with table scale and truncate to integer */
454 rt = _mm_mul_ps(r11,vftabscale);
455 vfitab = _mm_cvttps_epi32(rt);
457 vfeps = _mm_frcz_ps(rt);
459 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
461 twovfeps = _mm_add_ps(vfeps,vfeps);
462 vfitab = _mm_slli_epi32(vfitab,2);
464 /* CUBIC SPLINE TABLE ELECTROSTATICS */
465 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
466 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
467 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
468 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
469 _MM_TRANSPOSE4_PS(Y,F,G,H);
470 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
471 VV = _mm_macc_ps(vfeps,Fp,Y);
472 velec = _mm_mul_ps(qq11,VV);
473 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
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 /* Update vectorial force */
482 fix1 = _mm_macc_ps(dx11,fscal,fix1);
483 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
484 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
486 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
487 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
488 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
490 /**************************
491 * CALCULATE INTERACTIONS *
492 **************************/
494 r12 = _mm_mul_ps(rsq12,rinv12);
496 /* Calculate table index by multiplying r with table scale and truncate to integer */
497 rt = _mm_mul_ps(r12,vftabscale);
498 vfitab = _mm_cvttps_epi32(rt);
500 vfeps = _mm_frcz_ps(rt);
502 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
504 twovfeps = _mm_add_ps(vfeps,vfeps);
505 vfitab = _mm_slli_epi32(vfitab,2);
507 /* CUBIC SPLINE TABLE ELECTROSTATICS */
508 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
509 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
510 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
511 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
512 _MM_TRANSPOSE4_PS(Y,F,G,H);
513 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
514 VV = _mm_macc_ps(vfeps,Fp,Y);
515 velec = _mm_mul_ps(qq12,VV);
516 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
517 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
519 /* Update potential sum for this i atom from the interaction with this j atom. */
520 velecsum = _mm_add_ps(velecsum,velec);
524 /* Update vectorial force */
525 fix1 = _mm_macc_ps(dx12,fscal,fix1);
526 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
527 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
529 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
530 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
531 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
533 /**************************
534 * CALCULATE INTERACTIONS *
535 **************************/
537 r20 = _mm_mul_ps(rsq20,rinv20);
539 /* Calculate table index by multiplying r with table scale and truncate to integer */
540 rt = _mm_mul_ps(r20,vftabscale);
541 vfitab = _mm_cvttps_epi32(rt);
543 vfeps = _mm_frcz_ps(rt);
545 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
547 twovfeps = _mm_add_ps(vfeps,vfeps);
548 vfitab = _mm_slli_epi32(vfitab,2);
550 /* CUBIC SPLINE TABLE ELECTROSTATICS */
551 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
552 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
553 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
554 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
555 _MM_TRANSPOSE4_PS(Y,F,G,H);
556 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
557 VV = _mm_macc_ps(vfeps,Fp,Y);
558 velec = _mm_mul_ps(qq20,VV);
559 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
560 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
562 /* Update potential sum for this i atom from the interaction with this j atom. */
563 velecsum = _mm_add_ps(velecsum,velec);
567 /* Update vectorial force */
568 fix2 = _mm_macc_ps(dx20,fscal,fix2);
569 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
570 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
572 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
573 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
574 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
576 /**************************
577 * CALCULATE INTERACTIONS *
578 **************************/
580 r21 = _mm_mul_ps(rsq21,rinv21);
582 /* Calculate table index by multiplying r with table scale and truncate to integer */
583 rt = _mm_mul_ps(r21,vftabscale);
584 vfitab = _mm_cvttps_epi32(rt);
586 vfeps = _mm_frcz_ps(rt);
588 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
590 twovfeps = _mm_add_ps(vfeps,vfeps);
591 vfitab = _mm_slli_epi32(vfitab,2);
593 /* CUBIC SPLINE TABLE ELECTROSTATICS */
594 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
595 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
596 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
597 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
598 _MM_TRANSPOSE4_PS(Y,F,G,H);
599 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
600 VV = _mm_macc_ps(vfeps,Fp,Y);
601 velec = _mm_mul_ps(qq21,VV);
602 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
603 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
605 /* Update potential sum for this i atom from the interaction with this j atom. */
606 velecsum = _mm_add_ps(velecsum,velec);
610 /* Update vectorial force */
611 fix2 = _mm_macc_ps(dx21,fscal,fix2);
612 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
613 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
615 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
616 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
617 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
619 /**************************
620 * CALCULATE INTERACTIONS *
621 **************************/
623 r22 = _mm_mul_ps(rsq22,rinv22);
625 /* Calculate table index by multiplying r with table scale and truncate to integer */
626 rt = _mm_mul_ps(r22,vftabscale);
627 vfitab = _mm_cvttps_epi32(rt);
629 vfeps = _mm_frcz_ps(rt);
631 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
633 twovfeps = _mm_add_ps(vfeps,vfeps);
634 vfitab = _mm_slli_epi32(vfitab,2);
636 /* CUBIC SPLINE TABLE ELECTROSTATICS */
637 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
638 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
639 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
640 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
641 _MM_TRANSPOSE4_PS(Y,F,G,H);
642 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
643 VV = _mm_macc_ps(vfeps,Fp,Y);
644 velec = _mm_mul_ps(qq22,VV);
645 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
646 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
648 /* Update potential sum for this i atom from the interaction with this j atom. */
649 velecsum = _mm_add_ps(velecsum,velec);
653 /* Update vectorial force */
654 fix2 = _mm_macc_ps(dx22,fscal,fix2);
655 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
656 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
658 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
659 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
660 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
662 fjptrA = f+j_coord_offsetA;
663 fjptrB = f+j_coord_offsetB;
664 fjptrC = f+j_coord_offsetC;
665 fjptrD = f+j_coord_offsetD;
667 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
668 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
670 /* Inner loop uses 414 flops */
676 /* Get j neighbor index, and coordinate index */
677 jnrlistA = jjnr[jidx];
678 jnrlistB = jjnr[jidx+1];
679 jnrlistC = jjnr[jidx+2];
680 jnrlistD = jjnr[jidx+3];
681 /* Sign of each element will be negative for non-real atoms.
682 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
683 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
685 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
686 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
687 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
688 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
689 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
690 j_coord_offsetA = DIM*jnrA;
691 j_coord_offsetB = DIM*jnrB;
692 j_coord_offsetC = DIM*jnrC;
693 j_coord_offsetD = DIM*jnrD;
695 /* load j atom coordinates */
696 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
697 x+j_coord_offsetC,x+j_coord_offsetD,
698 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
700 /* Calculate displacement vector */
701 dx00 = _mm_sub_ps(ix0,jx0);
702 dy00 = _mm_sub_ps(iy0,jy0);
703 dz00 = _mm_sub_ps(iz0,jz0);
704 dx01 = _mm_sub_ps(ix0,jx1);
705 dy01 = _mm_sub_ps(iy0,jy1);
706 dz01 = _mm_sub_ps(iz0,jz1);
707 dx02 = _mm_sub_ps(ix0,jx2);
708 dy02 = _mm_sub_ps(iy0,jy2);
709 dz02 = _mm_sub_ps(iz0,jz2);
710 dx10 = _mm_sub_ps(ix1,jx0);
711 dy10 = _mm_sub_ps(iy1,jy0);
712 dz10 = _mm_sub_ps(iz1,jz0);
713 dx11 = _mm_sub_ps(ix1,jx1);
714 dy11 = _mm_sub_ps(iy1,jy1);
715 dz11 = _mm_sub_ps(iz1,jz1);
716 dx12 = _mm_sub_ps(ix1,jx2);
717 dy12 = _mm_sub_ps(iy1,jy2);
718 dz12 = _mm_sub_ps(iz1,jz2);
719 dx20 = _mm_sub_ps(ix2,jx0);
720 dy20 = _mm_sub_ps(iy2,jy0);
721 dz20 = _mm_sub_ps(iz2,jz0);
722 dx21 = _mm_sub_ps(ix2,jx1);
723 dy21 = _mm_sub_ps(iy2,jy1);
724 dz21 = _mm_sub_ps(iz2,jz1);
725 dx22 = _mm_sub_ps(ix2,jx2);
726 dy22 = _mm_sub_ps(iy2,jy2);
727 dz22 = _mm_sub_ps(iz2,jz2);
729 /* Calculate squared distance and things based on it */
730 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
731 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
732 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
733 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
734 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
735 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
736 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
737 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
738 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
740 rinv00 = gmx_mm_invsqrt_ps(rsq00);
741 rinv01 = gmx_mm_invsqrt_ps(rsq01);
742 rinv02 = gmx_mm_invsqrt_ps(rsq02);
743 rinv10 = gmx_mm_invsqrt_ps(rsq10);
744 rinv11 = gmx_mm_invsqrt_ps(rsq11);
745 rinv12 = gmx_mm_invsqrt_ps(rsq12);
746 rinv20 = gmx_mm_invsqrt_ps(rsq20);
747 rinv21 = gmx_mm_invsqrt_ps(rsq21);
748 rinv22 = gmx_mm_invsqrt_ps(rsq22);
750 fjx0 = _mm_setzero_ps();
751 fjy0 = _mm_setzero_ps();
752 fjz0 = _mm_setzero_ps();
753 fjx1 = _mm_setzero_ps();
754 fjy1 = _mm_setzero_ps();
755 fjz1 = _mm_setzero_ps();
756 fjx2 = _mm_setzero_ps();
757 fjy2 = _mm_setzero_ps();
758 fjz2 = _mm_setzero_ps();
760 /**************************
761 * CALCULATE INTERACTIONS *
762 **************************/
764 r00 = _mm_mul_ps(rsq00,rinv00);
765 r00 = _mm_andnot_ps(dummy_mask,r00);
767 /* Calculate table index by multiplying r with table scale and truncate to integer */
768 rt = _mm_mul_ps(r00,vftabscale);
769 vfitab = _mm_cvttps_epi32(rt);
771 vfeps = _mm_frcz_ps(rt);
773 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
775 twovfeps = _mm_add_ps(vfeps,vfeps);
776 vfitab = _mm_slli_epi32(vfitab,2);
778 /* CUBIC SPLINE TABLE ELECTROSTATICS */
779 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
780 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
781 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
782 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
783 _MM_TRANSPOSE4_PS(Y,F,G,H);
784 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
785 VV = _mm_macc_ps(vfeps,Fp,Y);
786 velec = _mm_mul_ps(qq00,VV);
787 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
788 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
790 /* Update potential sum for this i atom from the interaction with this j atom. */
791 velec = _mm_andnot_ps(dummy_mask,velec);
792 velecsum = _mm_add_ps(velecsum,velec);
796 fscal = _mm_andnot_ps(dummy_mask,fscal);
798 /* Update vectorial force */
799 fix0 = _mm_macc_ps(dx00,fscal,fix0);
800 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
801 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
803 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
804 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
805 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
807 /**************************
808 * CALCULATE INTERACTIONS *
809 **************************/
811 r01 = _mm_mul_ps(rsq01,rinv01);
812 r01 = _mm_andnot_ps(dummy_mask,r01);
814 /* Calculate table index by multiplying r with table scale and truncate to integer */
815 rt = _mm_mul_ps(r01,vftabscale);
816 vfitab = _mm_cvttps_epi32(rt);
818 vfeps = _mm_frcz_ps(rt);
820 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
822 twovfeps = _mm_add_ps(vfeps,vfeps);
823 vfitab = _mm_slli_epi32(vfitab,2);
825 /* CUBIC SPLINE TABLE ELECTROSTATICS */
826 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
827 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
828 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
829 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
830 _MM_TRANSPOSE4_PS(Y,F,G,H);
831 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
832 VV = _mm_macc_ps(vfeps,Fp,Y);
833 velec = _mm_mul_ps(qq01,VV);
834 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
835 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
837 /* Update potential sum for this i atom from the interaction with this j atom. */
838 velec = _mm_andnot_ps(dummy_mask,velec);
839 velecsum = _mm_add_ps(velecsum,velec);
843 fscal = _mm_andnot_ps(dummy_mask,fscal);
845 /* Update vectorial force */
846 fix0 = _mm_macc_ps(dx01,fscal,fix0);
847 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
848 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
850 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
851 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
852 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
854 /**************************
855 * CALCULATE INTERACTIONS *
856 **************************/
858 r02 = _mm_mul_ps(rsq02,rinv02);
859 r02 = _mm_andnot_ps(dummy_mask,r02);
861 /* Calculate table index by multiplying r with table scale and truncate to integer */
862 rt = _mm_mul_ps(r02,vftabscale);
863 vfitab = _mm_cvttps_epi32(rt);
865 vfeps = _mm_frcz_ps(rt);
867 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
869 twovfeps = _mm_add_ps(vfeps,vfeps);
870 vfitab = _mm_slli_epi32(vfitab,2);
872 /* CUBIC SPLINE TABLE ELECTROSTATICS */
873 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
874 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
875 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
876 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
877 _MM_TRANSPOSE4_PS(Y,F,G,H);
878 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
879 VV = _mm_macc_ps(vfeps,Fp,Y);
880 velec = _mm_mul_ps(qq02,VV);
881 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
882 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
884 /* Update potential sum for this i atom from the interaction with this j atom. */
885 velec = _mm_andnot_ps(dummy_mask,velec);
886 velecsum = _mm_add_ps(velecsum,velec);
890 fscal = _mm_andnot_ps(dummy_mask,fscal);
892 /* Update vectorial force */
893 fix0 = _mm_macc_ps(dx02,fscal,fix0);
894 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
895 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
897 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
898 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
899 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
901 /**************************
902 * CALCULATE INTERACTIONS *
903 **************************/
905 r10 = _mm_mul_ps(rsq10,rinv10);
906 r10 = _mm_andnot_ps(dummy_mask,r10);
908 /* Calculate table index by multiplying r with table scale and truncate to integer */
909 rt = _mm_mul_ps(r10,vftabscale);
910 vfitab = _mm_cvttps_epi32(rt);
912 vfeps = _mm_frcz_ps(rt);
914 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
916 twovfeps = _mm_add_ps(vfeps,vfeps);
917 vfitab = _mm_slli_epi32(vfitab,2);
919 /* CUBIC SPLINE TABLE ELECTROSTATICS */
920 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
921 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
922 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
923 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
924 _MM_TRANSPOSE4_PS(Y,F,G,H);
925 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
926 VV = _mm_macc_ps(vfeps,Fp,Y);
927 velec = _mm_mul_ps(qq10,VV);
928 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
929 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
931 /* Update potential sum for this i atom from the interaction with this j atom. */
932 velec = _mm_andnot_ps(dummy_mask,velec);
933 velecsum = _mm_add_ps(velecsum,velec);
937 fscal = _mm_andnot_ps(dummy_mask,fscal);
939 /* Update vectorial force */
940 fix1 = _mm_macc_ps(dx10,fscal,fix1);
941 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
942 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
944 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
945 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
946 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
948 /**************************
949 * CALCULATE INTERACTIONS *
950 **************************/
952 r11 = _mm_mul_ps(rsq11,rinv11);
953 r11 = _mm_andnot_ps(dummy_mask,r11);
955 /* Calculate table index by multiplying r with table scale and truncate to integer */
956 rt = _mm_mul_ps(r11,vftabscale);
957 vfitab = _mm_cvttps_epi32(rt);
959 vfeps = _mm_frcz_ps(rt);
961 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
963 twovfeps = _mm_add_ps(vfeps,vfeps);
964 vfitab = _mm_slli_epi32(vfitab,2);
966 /* CUBIC SPLINE TABLE ELECTROSTATICS */
967 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
968 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
969 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
970 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
971 _MM_TRANSPOSE4_PS(Y,F,G,H);
972 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
973 VV = _mm_macc_ps(vfeps,Fp,Y);
974 velec = _mm_mul_ps(qq11,VV);
975 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
976 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
978 /* Update potential sum for this i atom from the interaction with this j atom. */
979 velec = _mm_andnot_ps(dummy_mask,velec);
980 velecsum = _mm_add_ps(velecsum,velec);
984 fscal = _mm_andnot_ps(dummy_mask,fscal);
986 /* Update vectorial force */
987 fix1 = _mm_macc_ps(dx11,fscal,fix1);
988 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
989 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
991 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
992 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
993 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
995 /**************************
996 * CALCULATE INTERACTIONS *
997 **************************/
999 r12 = _mm_mul_ps(rsq12,rinv12);
1000 r12 = _mm_andnot_ps(dummy_mask,r12);
1002 /* Calculate table index by multiplying r with table scale and truncate to integer */
1003 rt = _mm_mul_ps(r12,vftabscale);
1004 vfitab = _mm_cvttps_epi32(rt);
1006 vfeps = _mm_frcz_ps(rt);
1008 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1010 twovfeps = _mm_add_ps(vfeps,vfeps);
1011 vfitab = _mm_slli_epi32(vfitab,2);
1013 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1014 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1015 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1016 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1017 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1018 _MM_TRANSPOSE4_PS(Y,F,G,H);
1019 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1020 VV = _mm_macc_ps(vfeps,Fp,Y);
1021 velec = _mm_mul_ps(qq12,VV);
1022 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1023 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1025 /* Update potential sum for this i atom from the interaction with this j atom. */
1026 velec = _mm_andnot_ps(dummy_mask,velec);
1027 velecsum = _mm_add_ps(velecsum,velec);
1031 fscal = _mm_andnot_ps(dummy_mask,fscal);
1033 /* Update vectorial force */
1034 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1035 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1036 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1038 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1039 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1040 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1042 /**************************
1043 * CALCULATE INTERACTIONS *
1044 **************************/
1046 r20 = _mm_mul_ps(rsq20,rinv20);
1047 r20 = _mm_andnot_ps(dummy_mask,r20);
1049 /* Calculate table index by multiplying r with table scale and truncate to integer */
1050 rt = _mm_mul_ps(r20,vftabscale);
1051 vfitab = _mm_cvttps_epi32(rt);
1053 vfeps = _mm_frcz_ps(rt);
1055 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1057 twovfeps = _mm_add_ps(vfeps,vfeps);
1058 vfitab = _mm_slli_epi32(vfitab,2);
1060 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1061 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1062 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1063 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1064 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1065 _MM_TRANSPOSE4_PS(Y,F,G,H);
1066 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1067 VV = _mm_macc_ps(vfeps,Fp,Y);
1068 velec = _mm_mul_ps(qq20,VV);
1069 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1070 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1072 /* Update potential sum for this i atom from the interaction with this j atom. */
1073 velec = _mm_andnot_ps(dummy_mask,velec);
1074 velecsum = _mm_add_ps(velecsum,velec);
1078 fscal = _mm_andnot_ps(dummy_mask,fscal);
1080 /* Update vectorial force */
1081 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1082 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1083 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1085 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1086 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1087 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1089 /**************************
1090 * CALCULATE INTERACTIONS *
1091 **************************/
1093 r21 = _mm_mul_ps(rsq21,rinv21);
1094 r21 = _mm_andnot_ps(dummy_mask,r21);
1096 /* Calculate table index by multiplying r with table scale and truncate to integer */
1097 rt = _mm_mul_ps(r21,vftabscale);
1098 vfitab = _mm_cvttps_epi32(rt);
1100 vfeps = _mm_frcz_ps(rt);
1102 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1104 twovfeps = _mm_add_ps(vfeps,vfeps);
1105 vfitab = _mm_slli_epi32(vfitab,2);
1107 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1108 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1109 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1110 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1111 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1112 _MM_TRANSPOSE4_PS(Y,F,G,H);
1113 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1114 VV = _mm_macc_ps(vfeps,Fp,Y);
1115 velec = _mm_mul_ps(qq21,VV);
1116 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1117 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1119 /* Update potential sum for this i atom from the interaction with this j atom. */
1120 velec = _mm_andnot_ps(dummy_mask,velec);
1121 velecsum = _mm_add_ps(velecsum,velec);
1125 fscal = _mm_andnot_ps(dummy_mask,fscal);
1127 /* Update vectorial force */
1128 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1129 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1130 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1132 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1133 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1134 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1136 /**************************
1137 * CALCULATE INTERACTIONS *
1138 **************************/
1140 r22 = _mm_mul_ps(rsq22,rinv22);
1141 r22 = _mm_andnot_ps(dummy_mask,r22);
1143 /* Calculate table index by multiplying r with table scale and truncate to integer */
1144 rt = _mm_mul_ps(r22,vftabscale);
1145 vfitab = _mm_cvttps_epi32(rt);
1147 vfeps = _mm_frcz_ps(rt);
1149 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1151 twovfeps = _mm_add_ps(vfeps,vfeps);
1152 vfitab = _mm_slli_epi32(vfitab,2);
1154 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1155 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1156 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1157 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1158 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1159 _MM_TRANSPOSE4_PS(Y,F,G,H);
1160 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1161 VV = _mm_macc_ps(vfeps,Fp,Y);
1162 velec = _mm_mul_ps(qq22,VV);
1163 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1164 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1166 /* Update potential sum for this i atom from the interaction with this j atom. */
1167 velec = _mm_andnot_ps(dummy_mask,velec);
1168 velecsum = _mm_add_ps(velecsum,velec);
1172 fscal = _mm_andnot_ps(dummy_mask,fscal);
1174 /* Update vectorial force */
1175 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1176 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1177 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1179 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1180 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1181 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1183 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1184 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1185 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1186 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1188 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1189 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1191 /* Inner loop uses 423 flops */
1194 /* End of innermost loop */
1196 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1197 f+i_coord_offset,fshift+i_shift_offset);
1200 /* Update potential energies */
1201 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1203 /* Increment number of inner iterations */
1204 inneriter += j_index_end - j_index_start;
1206 /* Outer loop uses 19 flops */
1209 /* Increment number of outer iterations */
1212 /* Update outer/inner flops */
1214 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*423);
1217 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_avx_128_fma_single
1218 * Electrostatics interaction: CubicSplineTable
1219 * VdW interaction: None
1220 * Geometry: Water3-Water3
1221 * Calculate force/pot: Force
1224 nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_avx_128_fma_single
1225 (t_nblist * gmx_restrict nlist,
1226 rvec * gmx_restrict xx,
1227 rvec * gmx_restrict ff,
1228 t_forcerec * gmx_restrict fr,
1229 t_mdatoms * gmx_restrict mdatoms,
1230 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1231 t_nrnb * gmx_restrict nrnb)
1233 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1234 * just 0 for non-waters.
1235 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1236 * jnr indices corresponding to data put in the four positions in the SIMD register.
1238 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1239 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1240 int jnrA,jnrB,jnrC,jnrD;
1241 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1242 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1243 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1244 real rcutoff_scalar;
1245 real *shiftvec,*fshift,*x,*f;
1246 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1247 real scratch[4*DIM];
1248 __m128 fscal,rcutoff,rcutoff2,jidxall;
1250 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1252 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1254 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1255 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1256 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1257 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1258 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1259 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1260 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1261 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1262 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1263 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1264 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1265 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1266 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1267 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1268 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1269 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1270 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1273 __m128i ifour = _mm_set1_epi32(4);
1274 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1276 __m128 dummy_mask,cutoff_mask;
1277 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1278 __m128 one = _mm_set1_ps(1.0);
1279 __m128 two = _mm_set1_ps(2.0);
1285 jindex = nlist->jindex;
1287 shiftidx = nlist->shift;
1289 shiftvec = fr->shift_vec[0];
1290 fshift = fr->fshift[0];
1291 facel = _mm_set1_ps(fr->epsfac);
1292 charge = mdatoms->chargeA;
1294 vftab = kernel_data->table_elec->data;
1295 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
1297 /* Setup water-specific parameters */
1298 inr = nlist->iinr[0];
1299 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1300 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1301 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1303 jq0 = _mm_set1_ps(charge[inr+0]);
1304 jq1 = _mm_set1_ps(charge[inr+1]);
1305 jq2 = _mm_set1_ps(charge[inr+2]);
1306 qq00 = _mm_mul_ps(iq0,jq0);
1307 qq01 = _mm_mul_ps(iq0,jq1);
1308 qq02 = _mm_mul_ps(iq0,jq2);
1309 qq10 = _mm_mul_ps(iq1,jq0);
1310 qq11 = _mm_mul_ps(iq1,jq1);
1311 qq12 = _mm_mul_ps(iq1,jq2);
1312 qq20 = _mm_mul_ps(iq2,jq0);
1313 qq21 = _mm_mul_ps(iq2,jq1);
1314 qq22 = _mm_mul_ps(iq2,jq2);
1316 /* Avoid stupid compiler warnings */
1317 jnrA = jnrB = jnrC = jnrD = 0;
1318 j_coord_offsetA = 0;
1319 j_coord_offsetB = 0;
1320 j_coord_offsetC = 0;
1321 j_coord_offsetD = 0;
1326 for(iidx=0;iidx<4*DIM;iidx++)
1328 scratch[iidx] = 0.0;
1331 /* Start outer loop over neighborlists */
1332 for(iidx=0; iidx<nri; iidx++)
1334 /* Load shift vector for this list */
1335 i_shift_offset = DIM*shiftidx[iidx];
1337 /* Load limits for loop over neighbors */
1338 j_index_start = jindex[iidx];
1339 j_index_end = jindex[iidx+1];
1341 /* Get outer coordinate index */
1343 i_coord_offset = DIM*inr;
1345 /* Load i particle coords and add shift vector */
1346 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1347 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1349 fix0 = _mm_setzero_ps();
1350 fiy0 = _mm_setzero_ps();
1351 fiz0 = _mm_setzero_ps();
1352 fix1 = _mm_setzero_ps();
1353 fiy1 = _mm_setzero_ps();
1354 fiz1 = _mm_setzero_ps();
1355 fix2 = _mm_setzero_ps();
1356 fiy2 = _mm_setzero_ps();
1357 fiz2 = _mm_setzero_ps();
1359 /* Start inner kernel loop */
1360 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1363 /* Get j neighbor index, and coordinate index */
1365 jnrB = jjnr[jidx+1];
1366 jnrC = jjnr[jidx+2];
1367 jnrD = jjnr[jidx+3];
1368 j_coord_offsetA = DIM*jnrA;
1369 j_coord_offsetB = DIM*jnrB;
1370 j_coord_offsetC = DIM*jnrC;
1371 j_coord_offsetD = DIM*jnrD;
1373 /* load j atom coordinates */
1374 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1375 x+j_coord_offsetC,x+j_coord_offsetD,
1376 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1378 /* Calculate displacement vector */
1379 dx00 = _mm_sub_ps(ix0,jx0);
1380 dy00 = _mm_sub_ps(iy0,jy0);
1381 dz00 = _mm_sub_ps(iz0,jz0);
1382 dx01 = _mm_sub_ps(ix0,jx1);
1383 dy01 = _mm_sub_ps(iy0,jy1);
1384 dz01 = _mm_sub_ps(iz0,jz1);
1385 dx02 = _mm_sub_ps(ix0,jx2);
1386 dy02 = _mm_sub_ps(iy0,jy2);
1387 dz02 = _mm_sub_ps(iz0,jz2);
1388 dx10 = _mm_sub_ps(ix1,jx0);
1389 dy10 = _mm_sub_ps(iy1,jy0);
1390 dz10 = _mm_sub_ps(iz1,jz0);
1391 dx11 = _mm_sub_ps(ix1,jx1);
1392 dy11 = _mm_sub_ps(iy1,jy1);
1393 dz11 = _mm_sub_ps(iz1,jz1);
1394 dx12 = _mm_sub_ps(ix1,jx2);
1395 dy12 = _mm_sub_ps(iy1,jy2);
1396 dz12 = _mm_sub_ps(iz1,jz2);
1397 dx20 = _mm_sub_ps(ix2,jx0);
1398 dy20 = _mm_sub_ps(iy2,jy0);
1399 dz20 = _mm_sub_ps(iz2,jz0);
1400 dx21 = _mm_sub_ps(ix2,jx1);
1401 dy21 = _mm_sub_ps(iy2,jy1);
1402 dz21 = _mm_sub_ps(iz2,jz1);
1403 dx22 = _mm_sub_ps(ix2,jx2);
1404 dy22 = _mm_sub_ps(iy2,jy2);
1405 dz22 = _mm_sub_ps(iz2,jz2);
1407 /* Calculate squared distance and things based on it */
1408 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1409 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1410 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1411 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1412 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1413 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1414 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1415 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1416 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1418 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1419 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1420 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1421 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1422 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1423 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1424 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1425 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1426 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1428 fjx0 = _mm_setzero_ps();
1429 fjy0 = _mm_setzero_ps();
1430 fjz0 = _mm_setzero_ps();
1431 fjx1 = _mm_setzero_ps();
1432 fjy1 = _mm_setzero_ps();
1433 fjz1 = _mm_setzero_ps();
1434 fjx2 = _mm_setzero_ps();
1435 fjy2 = _mm_setzero_ps();
1436 fjz2 = _mm_setzero_ps();
1438 /**************************
1439 * CALCULATE INTERACTIONS *
1440 **************************/
1442 r00 = _mm_mul_ps(rsq00,rinv00);
1444 /* Calculate table index by multiplying r with table scale and truncate to integer */
1445 rt = _mm_mul_ps(r00,vftabscale);
1446 vfitab = _mm_cvttps_epi32(rt);
1448 vfeps = _mm_frcz_ps(rt);
1450 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1452 twovfeps = _mm_add_ps(vfeps,vfeps);
1453 vfitab = _mm_slli_epi32(vfitab,2);
1455 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1456 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1457 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1458 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1459 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1460 _MM_TRANSPOSE4_PS(Y,F,G,H);
1461 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1462 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1463 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
1467 /* Update vectorial force */
1468 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1469 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1470 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1472 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1473 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1474 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1476 /**************************
1477 * CALCULATE INTERACTIONS *
1478 **************************/
1480 r01 = _mm_mul_ps(rsq01,rinv01);
1482 /* Calculate table index by multiplying r with table scale and truncate to integer */
1483 rt = _mm_mul_ps(r01,vftabscale);
1484 vfitab = _mm_cvttps_epi32(rt);
1486 vfeps = _mm_frcz_ps(rt);
1488 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1490 twovfeps = _mm_add_ps(vfeps,vfeps);
1491 vfitab = _mm_slli_epi32(vfitab,2);
1493 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1494 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1495 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1496 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1497 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1498 _MM_TRANSPOSE4_PS(Y,F,G,H);
1499 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1500 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1501 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
1505 /* Update vectorial force */
1506 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1507 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1508 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1510 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1511 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1512 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1514 /**************************
1515 * CALCULATE INTERACTIONS *
1516 **************************/
1518 r02 = _mm_mul_ps(rsq02,rinv02);
1520 /* Calculate table index by multiplying r with table scale and truncate to integer */
1521 rt = _mm_mul_ps(r02,vftabscale);
1522 vfitab = _mm_cvttps_epi32(rt);
1524 vfeps = _mm_frcz_ps(rt);
1526 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1528 twovfeps = _mm_add_ps(vfeps,vfeps);
1529 vfitab = _mm_slli_epi32(vfitab,2);
1531 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1532 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1533 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1534 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1535 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1536 _MM_TRANSPOSE4_PS(Y,F,G,H);
1537 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1538 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1539 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
1543 /* Update vectorial force */
1544 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1545 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1546 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1548 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1549 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1550 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1552 /**************************
1553 * CALCULATE INTERACTIONS *
1554 **************************/
1556 r10 = _mm_mul_ps(rsq10,rinv10);
1558 /* Calculate table index by multiplying r with table scale and truncate to integer */
1559 rt = _mm_mul_ps(r10,vftabscale);
1560 vfitab = _mm_cvttps_epi32(rt);
1562 vfeps = _mm_frcz_ps(rt);
1564 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1566 twovfeps = _mm_add_ps(vfeps,vfeps);
1567 vfitab = _mm_slli_epi32(vfitab,2);
1569 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1570 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1571 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1572 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1573 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1574 _MM_TRANSPOSE4_PS(Y,F,G,H);
1575 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1576 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1577 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1581 /* Update vectorial force */
1582 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1583 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1584 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1586 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1587 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1588 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1590 /**************************
1591 * CALCULATE INTERACTIONS *
1592 **************************/
1594 r11 = _mm_mul_ps(rsq11,rinv11);
1596 /* Calculate table index by multiplying r with table scale and truncate to integer */
1597 rt = _mm_mul_ps(r11,vftabscale);
1598 vfitab = _mm_cvttps_epi32(rt);
1600 vfeps = _mm_frcz_ps(rt);
1602 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1604 twovfeps = _mm_add_ps(vfeps,vfeps);
1605 vfitab = _mm_slli_epi32(vfitab,2);
1607 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1608 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1609 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1610 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1611 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1612 _MM_TRANSPOSE4_PS(Y,F,G,H);
1613 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1614 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1615 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1619 /* Update vectorial force */
1620 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1621 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1622 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1624 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1625 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1626 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1628 /**************************
1629 * CALCULATE INTERACTIONS *
1630 **************************/
1632 r12 = _mm_mul_ps(rsq12,rinv12);
1634 /* Calculate table index by multiplying r with table scale and truncate to integer */
1635 rt = _mm_mul_ps(r12,vftabscale);
1636 vfitab = _mm_cvttps_epi32(rt);
1638 vfeps = _mm_frcz_ps(rt);
1640 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1642 twovfeps = _mm_add_ps(vfeps,vfeps);
1643 vfitab = _mm_slli_epi32(vfitab,2);
1645 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1646 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1647 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1648 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1649 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1650 _MM_TRANSPOSE4_PS(Y,F,G,H);
1651 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1652 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1653 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1657 /* Update vectorial force */
1658 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1659 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1660 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1662 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1663 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1664 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1666 /**************************
1667 * CALCULATE INTERACTIONS *
1668 **************************/
1670 r20 = _mm_mul_ps(rsq20,rinv20);
1672 /* Calculate table index by multiplying r with table scale and truncate to integer */
1673 rt = _mm_mul_ps(r20,vftabscale);
1674 vfitab = _mm_cvttps_epi32(rt);
1676 vfeps = _mm_frcz_ps(rt);
1678 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1680 twovfeps = _mm_add_ps(vfeps,vfeps);
1681 vfitab = _mm_slli_epi32(vfitab,2);
1683 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1684 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1685 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1686 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1687 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1688 _MM_TRANSPOSE4_PS(Y,F,G,H);
1689 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1690 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1691 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1695 /* Update vectorial force */
1696 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1697 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1698 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1700 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1701 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1702 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1704 /**************************
1705 * CALCULATE INTERACTIONS *
1706 **************************/
1708 r21 = _mm_mul_ps(rsq21,rinv21);
1710 /* Calculate table index by multiplying r with table scale and truncate to integer */
1711 rt = _mm_mul_ps(r21,vftabscale);
1712 vfitab = _mm_cvttps_epi32(rt);
1714 vfeps = _mm_frcz_ps(rt);
1716 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1718 twovfeps = _mm_add_ps(vfeps,vfeps);
1719 vfitab = _mm_slli_epi32(vfitab,2);
1721 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1722 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1723 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1724 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1725 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1726 _MM_TRANSPOSE4_PS(Y,F,G,H);
1727 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1728 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1729 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1733 /* Update vectorial force */
1734 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1735 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1736 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1738 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1739 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1740 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1742 /**************************
1743 * CALCULATE INTERACTIONS *
1744 **************************/
1746 r22 = _mm_mul_ps(rsq22,rinv22);
1748 /* Calculate table index by multiplying r with table scale and truncate to integer */
1749 rt = _mm_mul_ps(r22,vftabscale);
1750 vfitab = _mm_cvttps_epi32(rt);
1752 vfeps = _mm_frcz_ps(rt);
1754 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1756 twovfeps = _mm_add_ps(vfeps,vfeps);
1757 vfitab = _mm_slli_epi32(vfitab,2);
1759 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1760 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1761 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1762 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1763 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1764 _MM_TRANSPOSE4_PS(Y,F,G,H);
1765 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1766 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1767 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1771 /* Update vectorial force */
1772 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1773 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1774 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1776 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1777 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1778 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1780 fjptrA = f+j_coord_offsetA;
1781 fjptrB = f+j_coord_offsetB;
1782 fjptrC = f+j_coord_offsetC;
1783 fjptrD = f+j_coord_offsetD;
1785 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1786 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1788 /* Inner loop uses 378 flops */
1791 if(jidx<j_index_end)
1794 /* Get j neighbor index, and coordinate index */
1795 jnrlistA = jjnr[jidx];
1796 jnrlistB = jjnr[jidx+1];
1797 jnrlistC = jjnr[jidx+2];
1798 jnrlistD = jjnr[jidx+3];
1799 /* Sign of each element will be negative for non-real atoms.
1800 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1801 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1803 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1804 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1805 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1806 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1807 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1808 j_coord_offsetA = DIM*jnrA;
1809 j_coord_offsetB = DIM*jnrB;
1810 j_coord_offsetC = DIM*jnrC;
1811 j_coord_offsetD = DIM*jnrD;
1813 /* load j atom coordinates */
1814 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1815 x+j_coord_offsetC,x+j_coord_offsetD,
1816 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1818 /* Calculate displacement vector */
1819 dx00 = _mm_sub_ps(ix0,jx0);
1820 dy00 = _mm_sub_ps(iy0,jy0);
1821 dz00 = _mm_sub_ps(iz0,jz0);
1822 dx01 = _mm_sub_ps(ix0,jx1);
1823 dy01 = _mm_sub_ps(iy0,jy1);
1824 dz01 = _mm_sub_ps(iz0,jz1);
1825 dx02 = _mm_sub_ps(ix0,jx2);
1826 dy02 = _mm_sub_ps(iy0,jy2);
1827 dz02 = _mm_sub_ps(iz0,jz2);
1828 dx10 = _mm_sub_ps(ix1,jx0);
1829 dy10 = _mm_sub_ps(iy1,jy0);
1830 dz10 = _mm_sub_ps(iz1,jz0);
1831 dx11 = _mm_sub_ps(ix1,jx1);
1832 dy11 = _mm_sub_ps(iy1,jy1);
1833 dz11 = _mm_sub_ps(iz1,jz1);
1834 dx12 = _mm_sub_ps(ix1,jx2);
1835 dy12 = _mm_sub_ps(iy1,jy2);
1836 dz12 = _mm_sub_ps(iz1,jz2);
1837 dx20 = _mm_sub_ps(ix2,jx0);
1838 dy20 = _mm_sub_ps(iy2,jy0);
1839 dz20 = _mm_sub_ps(iz2,jz0);
1840 dx21 = _mm_sub_ps(ix2,jx1);
1841 dy21 = _mm_sub_ps(iy2,jy1);
1842 dz21 = _mm_sub_ps(iz2,jz1);
1843 dx22 = _mm_sub_ps(ix2,jx2);
1844 dy22 = _mm_sub_ps(iy2,jy2);
1845 dz22 = _mm_sub_ps(iz2,jz2);
1847 /* Calculate squared distance and things based on it */
1848 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1849 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1850 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1851 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1852 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1853 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1854 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1855 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1856 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1858 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1859 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1860 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1861 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1862 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1863 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1864 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1865 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1866 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1868 fjx0 = _mm_setzero_ps();
1869 fjy0 = _mm_setzero_ps();
1870 fjz0 = _mm_setzero_ps();
1871 fjx1 = _mm_setzero_ps();
1872 fjy1 = _mm_setzero_ps();
1873 fjz1 = _mm_setzero_ps();
1874 fjx2 = _mm_setzero_ps();
1875 fjy2 = _mm_setzero_ps();
1876 fjz2 = _mm_setzero_ps();
1878 /**************************
1879 * CALCULATE INTERACTIONS *
1880 **************************/
1882 r00 = _mm_mul_ps(rsq00,rinv00);
1883 r00 = _mm_andnot_ps(dummy_mask,r00);
1885 /* Calculate table index by multiplying r with table scale and truncate to integer */
1886 rt = _mm_mul_ps(r00,vftabscale);
1887 vfitab = _mm_cvttps_epi32(rt);
1889 vfeps = _mm_frcz_ps(rt);
1891 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1893 twovfeps = _mm_add_ps(vfeps,vfeps);
1894 vfitab = _mm_slli_epi32(vfitab,2);
1896 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1897 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1898 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1899 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1900 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1901 _MM_TRANSPOSE4_PS(Y,F,G,H);
1902 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1903 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1904 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
1908 fscal = _mm_andnot_ps(dummy_mask,fscal);
1910 /* Update vectorial force */
1911 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1912 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1913 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1915 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1916 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1917 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1919 /**************************
1920 * CALCULATE INTERACTIONS *
1921 **************************/
1923 r01 = _mm_mul_ps(rsq01,rinv01);
1924 r01 = _mm_andnot_ps(dummy_mask,r01);
1926 /* Calculate table index by multiplying r with table scale and truncate to integer */
1927 rt = _mm_mul_ps(r01,vftabscale);
1928 vfitab = _mm_cvttps_epi32(rt);
1930 vfeps = _mm_frcz_ps(rt);
1932 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1934 twovfeps = _mm_add_ps(vfeps,vfeps);
1935 vfitab = _mm_slli_epi32(vfitab,2);
1937 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1938 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1939 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1940 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1941 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1942 _MM_TRANSPOSE4_PS(Y,F,G,H);
1943 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1944 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1945 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
1949 fscal = _mm_andnot_ps(dummy_mask,fscal);
1951 /* Update vectorial force */
1952 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1953 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1954 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1956 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1957 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1958 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1960 /**************************
1961 * CALCULATE INTERACTIONS *
1962 **************************/
1964 r02 = _mm_mul_ps(rsq02,rinv02);
1965 r02 = _mm_andnot_ps(dummy_mask,r02);
1967 /* Calculate table index by multiplying r with table scale and truncate to integer */
1968 rt = _mm_mul_ps(r02,vftabscale);
1969 vfitab = _mm_cvttps_epi32(rt);
1971 vfeps = _mm_frcz_ps(rt);
1973 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1975 twovfeps = _mm_add_ps(vfeps,vfeps);
1976 vfitab = _mm_slli_epi32(vfitab,2);
1978 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1979 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1980 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1981 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1982 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1983 _MM_TRANSPOSE4_PS(Y,F,G,H);
1984 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1985 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1986 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
1990 fscal = _mm_andnot_ps(dummy_mask,fscal);
1992 /* Update vectorial force */
1993 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1994 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1995 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1997 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1998 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1999 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
2001 /**************************
2002 * CALCULATE INTERACTIONS *
2003 **************************/
2005 r10 = _mm_mul_ps(rsq10,rinv10);
2006 r10 = _mm_andnot_ps(dummy_mask,r10);
2008 /* Calculate table index by multiplying r with table scale and truncate to integer */
2009 rt = _mm_mul_ps(r10,vftabscale);
2010 vfitab = _mm_cvttps_epi32(rt);
2012 vfeps = _mm_frcz_ps(rt);
2014 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2016 twovfeps = _mm_add_ps(vfeps,vfeps);
2017 vfitab = _mm_slli_epi32(vfitab,2);
2019 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2020 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2021 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2022 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2023 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2024 _MM_TRANSPOSE4_PS(Y,F,G,H);
2025 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2026 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2027 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
2031 fscal = _mm_andnot_ps(dummy_mask,fscal);
2033 /* Update vectorial force */
2034 fix1 = _mm_macc_ps(dx10,fscal,fix1);
2035 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
2036 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
2038 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
2039 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
2040 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
2042 /**************************
2043 * CALCULATE INTERACTIONS *
2044 **************************/
2046 r11 = _mm_mul_ps(rsq11,rinv11);
2047 r11 = _mm_andnot_ps(dummy_mask,r11);
2049 /* Calculate table index by multiplying r with table scale and truncate to integer */
2050 rt = _mm_mul_ps(r11,vftabscale);
2051 vfitab = _mm_cvttps_epi32(rt);
2053 vfeps = _mm_frcz_ps(rt);
2055 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2057 twovfeps = _mm_add_ps(vfeps,vfeps);
2058 vfitab = _mm_slli_epi32(vfitab,2);
2060 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2061 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2062 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2063 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2064 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2065 _MM_TRANSPOSE4_PS(Y,F,G,H);
2066 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2067 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2068 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
2072 fscal = _mm_andnot_ps(dummy_mask,fscal);
2074 /* Update vectorial force */
2075 fix1 = _mm_macc_ps(dx11,fscal,fix1);
2076 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
2077 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
2079 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
2080 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
2081 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
2083 /**************************
2084 * CALCULATE INTERACTIONS *
2085 **************************/
2087 r12 = _mm_mul_ps(rsq12,rinv12);
2088 r12 = _mm_andnot_ps(dummy_mask,r12);
2090 /* Calculate table index by multiplying r with table scale and truncate to integer */
2091 rt = _mm_mul_ps(r12,vftabscale);
2092 vfitab = _mm_cvttps_epi32(rt);
2094 vfeps = _mm_frcz_ps(rt);
2096 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2098 twovfeps = _mm_add_ps(vfeps,vfeps);
2099 vfitab = _mm_slli_epi32(vfitab,2);
2101 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2102 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2103 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2104 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2105 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2106 _MM_TRANSPOSE4_PS(Y,F,G,H);
2107 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2108 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2109 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
2113 fscal = _mm_andnot_ps(dummy_mask,fscal);
2115 /* Update vectorial force */
2116 fix1 = _mm_macc_ps(dx12,fscal,fix1);
2117 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
2118 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
2120 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
2121 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
2122 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
2124 /**************************
2125 * CALCULATE INTERACTIONS *
2126 **************************/
2128 r20 = _mm_mul_ps(rsq20,rinv20);
2129 r20 = _mm_andnot_ps(dummy_mask,r20);
2131 /* Calculate table index by multiplying r with table scale and truncate to integer */
2132 rt = _mm_mul_ps(r20,vftabscale);
2133 vfitab = _mm_cvttps_epi32(rt);
2135 vfeps = _mm_frcz_ps(rt);
2137 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2139 twovfeps = _mm_add_ps(vfeps,vfeps);
2140 vfitab = _mm_slli_epi32(vfitab,2);
2142 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2143 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2144 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2145 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2146 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2147 _MM_TRANSPOSE4_PS(Y,F,G,H);
2148 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2149 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2150 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
2154 fscal = _mm_andnot_ps(dummy_mask,fscal);
2156 /* Update vectorial force */
2157 fix2 = _mm_macc_ps(dx20,fscal,fix2);
2158 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
2159 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
2161 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
2162 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
2163 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
2165 /**************************
2166 * CALCULATE INTERACTIONS *
2167 **************************/
2169 r21 = _mm_mul_ps(rsq21,rinv21);
2170 r21 = _mm_andnot_ps(dummy_mask,r21);
2172 /* Calculate table index by multiplying r with table scale and truncate to integer */
2173 rt = _mm_mul_ps(r21,vftabscale);
2174 vfitab = _mm_cvttps_epi32(rt);
2176 vfeps = _mm_frcz_ps(rt);
2178 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2180 twovfeps = _mm_add_ps(vfeps,vfeps);
2181 vfitab = _mm_slli_epi32(vfitab,2);
2183 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2184 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2185 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2186 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2187 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2188 _MM_TRANSPOSE4_PS(Y,F,G,H);
2189 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2190 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2191 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
2195 fscal = _mm_andnot_ps(dummy_mask,fscal);
2197 /* Update vectorial force */
2198 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2199 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2200 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2202 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2203 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2204 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2206 /**************************
2207 * CALCULATE INTERACTIONS *
2208 **************************/
2210 r22 = _mm_mul_ps(rsq22,rinv22);
2211 r22 = _mm_andnot_ps(dummy_mask,r22);
2213 /* Calculate table index by multiplying r with table scale and truncate to integer */
2214 rt = _mm_mul_ps(r22,vftabscale);
2215 vfitab = _mm_cvttps_epi32(rt);
2217 vfeps = _mm_frcz_ps(rt);
2219 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2221 twovfeps = _mm_add_ps(vfeps,vfeps);
2222 vfitab = _mm_slli_epi32(vfitab,2);
2224 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2225 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2226 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2227 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2228 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2229 _MM_TRANSPOSE4_PS(Y,F,G,H);
2230 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2231 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2232 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
2236 fscal = _mm_andnot_ps(dummy_mask,fscal);
2238 /* Update vectorial force */
2239 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2240 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2241 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2243 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2244 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2245 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2247 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2248 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2249 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2250 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2252 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2253 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2255 /* Inner loop uses 387 flops */
2258 /* End of innermost loop */
2260 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2261 f+i_coord_offset,fshift+i_shift_offset);
2263 /* Increment number of inner iterations */
2264 inneriter += j_index_end - j_index_start;
2266 /* Outer loop uses 18 flops */
2269 /* Increment number of outer iterations */
2272 /* Update outer/inner flops */
2274 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*387);