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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW4W4_VF_avx_128_fma_single
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: None
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwNone_GeomW4W4_VF_avx_128_fma_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91 int 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 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
96 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
97 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
98 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
99 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
100 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
101 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
102 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
103 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
104 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
105 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
106 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
109 __m128i ifour = _mm_set1_epi32(4);
110 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
112 __m128 dummy_mask,cutoff_mask;
113 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
114 __m128 one = _mm_set1_ps(1.0);
115 __m128 two = _mm_set1_ps(2.0);
121 jindex = nlist->jindex;
123 shiftidx = nlist->shift;
125 shiftvec = fr->shift_vec[0];
126 fshift = fr->fshift[0];
127 facel = _mm_set1_ps(fr->epsfac);
128 charge = mdatoms->chargeA;
130 vftab = kernel_data->table_elec->data;
131 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[0];
135 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
136 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
137 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
139 jq1 = _mm_set1_ps(charge[inr+1]);
140 jq2 = _mm_set1_ps(charge[inr+2]);
141 jq3 = _mm_set1_ps(charge[inr+3]);
142 qq11 = _mm_mul_ps(iq1,jq1);
143 qq12 = _mm_mul_ps(iq1,jq2);
144 qq13 = _mm_mul_ps(iq1,jq3);
145 qq21 = _mm_mul_ps(iq2,jq1);
146 qq22 = _mm_mul_ps(iq2,jq2);
147 qq23 = _mm_mul_ps(iq2,jq3);
148 qq31 = _mm_mul_ps(iq3,jq1);
149 qq32 = _mm_mul_ps(iq3,jq2);
150 qq33 = _mm_mul_ps(iq3,jq3);
152 /* Avoid stupid compiler warnings */
153 jnrA = jnrB = jnrC = jnrD = 0;
162 for(iidx=0;iidx<4*DIM;iidx++)
167 /* Start outer loop over neighborlists */
168 for(iidx=0; iidx<nri; iidx++)
170 /* Load shift vector for this list */
171 i_shift_offset = DIM*shiftidx[iidx];
173 /* Load limits for loop over neighbors */
174 j_index_start = jindex[iidx];
175 j_index_end = jindex[iidx+1];
177 /* Get outer coordinate index */
179 i_coord_offset = DIM*inr;
181 /* Load i particle coords and add shift vector */
182 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
183 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
185 fix1 = _mm_setzero_ps();
186 fiy1 = _mm_setzero_ps();
187 fiz1 = _mm_setzero_ps();
188 fix2 = _mm_setzero_ps();
189 fiy2 = _mm_setzero_ps();
190 fiz2 = _mm_setzero_ps();
191 fix3 = _mm_setzero_ps();
192 fiy3 = _mm_setzero_ps();
193 fiz3 = _mm_setzero_ps();
195 /* Reset potential sums */
196 velecsum = _mm_setzero_ps();
198 /* Start inner kernel loop */
199 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
202 /* Get j neighbor index, and coordinate index */
207 j_coord_offsetA = DIM*jnrA;
208 j_coord_offsetB = DIM*jnrB;
209 j_coord_offsetC = DIM*jnrC;
210 j_coord_offsetD = DIM*jnrD;
212 /* load j atom coordinates */
213 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
214 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
215 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
217 /* Calculate displacement vector */
218 dx11 = _mm_sub_ps(ix1,jx1);
219 dy11 = _mm_sub_ps(iy1,jy1);
220 dz11 = _mm_sub_ps(iz1,jz1);
221 dx12 = _mm_sub_ps(ix1,jx2);
222 dy12 = _mm_sub_ps(iy1,jy2);
223 dz12 = _mm_sub_ps(iz1,jz2);
224 dx13 = _mm_sub_ps(ix1,jx3);
225 dy13 = _mm_sub_ps(iy1,jy3);
226 dz13 = _mm_sub_ps(iz1,jz3);
227 dx21 = _mm_sub_ps(ix2,jx1);
228 dy21 = _mm_sub_ps(iy2,jy1);
229 dz21 = _mm_sub_ps(iz2,jz1);
230 dx22 = _mm_sub_ps(ix2,jx2);
231 dy22 = _mm_sub_ps(iy2,jy2);
232 dz22 = _mm_sub_ps(iz2,jz2);
233 dx23 = _mm_sub_ps(ix2,jx3);
234 dy23 = _mm_sub_ps(iy2,jy3);
235 dz23 = _mm_sub_ps(iz2,jz3);
236 dx31 = _mm_sub_ps(ix3,jx1);
237 dy31 = _mm_sub_ps(iy3,jy1);
238 dz31 = _mm_sub_ps(iz3,jz1);
239 dx32 = _mm_sub_ps(ix3,jx2);
240 dy32 = _mm_sub_ps(iy3,jy2);
241 dz32 = _mm_sub_ps(iz3,jz2);
242 dx33 = _mm_sub_ps(ix3,jx3);
243 dy33 = _mm_sub_ps(iy3,jy3);
244 dz33 = _mm_sub_ps(iz3,jz3);
246 /* Calculate squared distance and things based on it */
247 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
248 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
249 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
250 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
251 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
252 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
253 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
254 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
255 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
257 rinv11 = gmx_mm_invsqrt_ps(rsq11);
258 rinv12 = gmx_mm_invsqrt_ps(rsq12);
259 rinv13 = gmx_mm_invsqrt_ps(rsq13);
260 rinv21 = gmx_mm_invsqrt_ps(rsq21);
261 rinv22 = gmx_mm_invsqrt_ps(rsq22);
262 rinv23 = gmx_mm_invsqrt_ps(rsq23);
263 rinv31 = gmx_mm_invsqrt_ps(rsq31);
264 rinv32 = gmx_mm_invsqrt_ps(rsq32);
265 rinv33 = gmx_mm_invsqrt_ps(rsq33);
267 fjx1 = _mm_setzero_ps();
268 fjy1 = _mm_setzero_ps();
269 fjz1 = _mm_setzero_ps();
270 fjx2 = _mm_setzero_ps();
271 fjy2 = _mm_setzero_ps();
272 fjz2 = _mm_setzero_ps();
273 fjx3 = _mm_setzero_ps();
274 fjy3 = _mm_setzero_ps();
275 fjz3 = _mm_setzero_ps();
277 /**************************
278 * CALCULATE INTERACTIONS *
279 **************************/
281 r11 = _mm_mul_ps(rsq11,rinv11);
283 /* Calculate table index by multiplying r with table scale and truncate to integer */
284 rt = _mm_mul_ps(r11,vftabscale);
285 vfitab = _mm_cvttps_epi32(rt);
287 vfeps = _mm_frcz_ps(rt);
289 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
291 twovfeps = _mm_add_ps(vfeps,vfeps);
292 vfitab = _mm_slli_epi32(vfitab,2);
294 /* CUBIC SPLINE TABLE ELECTROSTATICS */
295 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
296 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
297 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
298 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
299 _MM_TRANSPOSE4_PS(Y,F,G,H);
300 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
301 VV = _mm_macc_ps(vfeps,Fp,Y);
302 velec = _mm_mul_ps(qq11,VV);
303 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
304 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
306 /* Update potential sum for this i atom from the interaction with this j atom. */
307 velecsum = _mm_add_ps(velecsum,velec);
311 /* Update vectorial force */
312 fix1 = _mm_macc_ps(dx11,fscal,fix1);
313 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
314 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
316 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
317 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
318 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
320 /**************************
321 * CALCULATE INTERACTIONS *
322 **************************/
324 r12 = _mm_mul_ps(rsq12,rinv12);
326 /* Calculate table index by multiplying r with table scale and truncate to integer */
327 rt = _mm_mul_ps(r12,vftabscale);
328 vfitab = _mm_cvttps_epi32(rt);
330 vfeps = _mm_frcz_ps(rt);
332 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
334 twovfeps = _mm_add_ps(vfeps,vfeps);
335 vfitab = _mm_slli_epi32(vfitab,2);
337 /* CUBIC SPLINE TABLE ELECTROSTATICS */
338 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
339 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
340 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
341 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
342 _MM_TRANSPOSE4_PS(Y,F,G,H);
343 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
344 VV = _mm_macc_ps(vfeps,Fp,Y);
345 velec = _mm_mul_ps(qq12,VV);
346 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
347 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
349 /* Update potential sum for this i atom from the interaction with this j atom. */
350 velecsum = _mm_add_ps(velecsum,velec);
354 /* Update vectorial force */
355 fix1 = _mm_macc_ps(dx12,fscal,fix1);
356 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
357 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
359 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
360 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
361 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
363 /**************************
364 * CALCULATE INTERACTIONS *
365 **************************/
367 r13 = _mm_mul_ps(rsq13,rinv13);
369 /* Calculate table index by multiplying r with table scale and truncate to integer */
370 rt = _mm_mul_ps(r13,vftabscale);
371 vfitab = _mm_cvttps_epi32(rt);
373 vfeps = _mm_frcz_ps(rt);
375 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
377 twovfeps = _mm_add_ps(vfeps,vfeps);
378 vfitab = _mm_slli_epi32(vfitab,2);
380 /* CUBIC SPLINE TABLE ELECTROSTATICS */
381 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
382 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
383 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
384 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
385 _MM_TRANSPOSE4_PS(Y,F,G,H);
386 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
387 VV = _mm_macc_ps(vfeps,Fp,Y);
388 velec = _mm_mul_ps(qq13,VV);
389 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
390 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
392 /* Update potential sum for this i atom from the interaction with this j atom. */
393 velecsum = _mm_add_ps(velecsum,velec);
397 /* Update vectorial force */
398 fix1 = _mm_macc_ps(dx13,fscal,fix1);
399 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
400 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
402 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
403 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
404 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
406 /**************************
407 * CALCULATE INTERACTIONS *
408 **************************/
410 r21 = _mm_mul_ps(rsq21,rinv21);
412 /* Calculate table index by multiplying r with table scale and truncate to integer */
413 rt = _mm_mul_ps(r21,vftabscale);
414 vfitab = _mm_cvttps_epi32(rt);
416 vfeps = _mm_frcz_ps(rt);
418 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
420 twovfeps = _mm_add_ps(vfeps,vfeps);
421 vfitab = _mm_slli_epi32(vfitab,2);
423 /* CUBIC SPLINE TABLE ELECTROSTATICS */
424 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
425 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
426 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
427 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
428 _MM_TRANSPOSE4_PS(Y,F,G,H);
429 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
430 VV = _mm_macc_ps(vfeps,Fp,Y);
431 velec = _mm_mul_ps(qq21,VV);
432 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
433 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
435 /* Update potential sum for this i atom from the interaction with this j atom. */
436 velecsum = _mm_add_ps(velecsum,velec);
440 /* Update vectorial force */
441 fix2 = _mm_macc_ps(dx21,fscal,fix2);
442 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
443 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
445 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
446 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
447 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
449 /**************************
450 * CALCULATE INTERACTIONS *
451 **************************/
453 r22 = _mm_mul_ps(rsq22,rinv22);
455 /* Calculate table index by multiplying r with table scale and truncate to integer */
456 rt = _mm_mul_ps(r22,vftabscale);
457 vfitab = _mm_cvttps_epi32(rt);
459 vfeps = _mm_frcz_ps(rt);
461 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
463 twovfeps = _mm_add_ps(vfeps,vfeps);
464 vfitab = _mm_slli_epi32(vfitab,2);
466 /* CUBIC SPLINE TABLE ELECTROSTATICS */
467 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
468 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
469 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
470 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
471 _MM_TRANSPOSE4_PS(Y,F,G,H);
472 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
473 VV = _mm_macc_ps(vfeps,Fp,Y);
474 velec = _mm_mul_ps(qq22,VV);
475 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
476 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
478 /* Update potential sum for this i atom from the interaction with this j atom. */
479 velecsum = _mm_add_ps(velecsum,velec);
483 /* Update vectorial force */
484 fix2 = _mm_macc_ps(dx22,fscal,fix2);
485 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
486 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
488 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
489 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
490 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
492 /**************************
493 * CALCULATE INTERACTIONS *
494 **************************/
496 r23 = _mm_mul_ps(rsq23,rinv23);
498 /* Calculate table index by multiplying r with table scale and truncate to integer */
499 rt = _mm_mul_ps(r23,vftabscale);
500 vfitab = _mm_cvttps_epi32(rt);
502 vfeps = _mm_frcz_ps(rt);
504 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
506 twovfeps = _mm_add_ps(vfeps,vfeps);
507 vfitab = _mm_slli_epi32(vfitab,2);
509 /* CUBIC SPLINE TABLE ELECTROSTATICS */
510 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
511 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
512 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
513 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
514 _MM_TRANSPOSE4_PS(Y,F,G,H);
515 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
516 VV = _mm_macc_ps(vfeps,Fp,Y);
517 velec = _mm_mul_ps(qq23,VV);
518 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
519 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
521 /* Update potential sum for this i atom from the interaction with this j atom. */
522 velecsum = _mm_add_ps(velecsum,velec);
526 /* Update vectorial force */
527 fix2 = _mm_macc_ps(dx23,fscal,fix2);
528 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
529 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
531 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
532 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
533 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
535 /**************************
536 * CALCULATE INTERACTIONS *
537 **************************/
539 r31 = _mm_mul_ps(rsq31,rinv31);
541 /* Calculate table index by multiplying r with table scale and truncate to integer */
542 rt = _mm_mul_ps(r31,vftabscale);
543 vfitab = _mm_cvttps_epi32(rt);
545 vfeps = _mm_frcz_ps(rt);
547 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
549 twovfeps = _mm_add_ps(vfeps,vfeps);
550 vfitab = _mm_slli_epi32(vfitab,2);
552 /* CUBIC SPLINE TABLE ELECTROSTATICS */
553 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
554 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
555 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
556 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
557 _MM_TRANSPOSE4_PS(Y,F,G,H);
558 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
559 VV = _mm_macc_ps(vfeps,Fp,Y);
560 velec = _mm_mul_ps(qq31,VV);
561 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
562 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
564 /* Update potential sum for this i atom from the interaction with this j atom. */
565 velecsum = _mm_add_ps(velecsum,velec);
569 /* Update vectorial force */
570 fix3 = _mm_macc_ps(dx31,fscal,fix3);
571 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
572 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
574 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
575 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
576 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
578 /**************************
579 * CALCULATE INTERACTIONS *
580 **************************/
582 r32 = _mm_mul_ps(rsq32,rinv32);
584 /* Calculate table index by multiplying r with table scale and truncate to integer */
585 rt = _mm_mul_ps(r32,vftabscale);
586 vfitab = _mm_cvttps_epi32(rt);
588 vfeps = _mm_frcz_ps(rt);
590 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
592 twovfeps = _mm_add_ps(vfeps,vfeps);
593 vfitab = _mm_slli_epi32(vfitab,2);
595 /* CUBIC SPLINE TABLE ELECTROSTATICS */
596 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
597 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
598 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
599 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
600 _MM_TRANSPOSE4_PS(Y,F,G,H);
601 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
602 VV = _mm_macc_ps(vfeps,Fp,Y);
603 velec = _mm_mul_ps(qq32,VV);
604 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
605 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
607 /* Update potential sum for this i atom from the interaction with this j atom. */
608 velecsum = _mm_add_ps(velecsum,velec);
612 /* Update vectorial force */
613 fix3 = _mm_macc_ps(dx32,fscal,fix3);
614 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
615 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
617 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
618 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
619 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
621 /**************************
622 * CALCULATE INTERACTIONS *
623 **************************/
625 r33 = _mm_mul_ps(rsq33,rinv33);
627 /* Calculate table index by multiplying r with table scale and truncate to integer */
628 rt = _mm_mul_ps(r33,vftabscale);
629 vfitab = _mm_cvttps_epi32(rt);
631 vfeps = _mm_frcz_ps(rt);
633 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
635 twovfeps = _mm_add_ps(vfeps,vfeps);
636 vfitab = _mm_slli_epi32(vfitab,2);
638 /* CUBIC SPLINE TABLE ELECTROSTATICS */
639 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
640 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
641 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
642 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
643 _MM_TRANSPOSE4_PS(Y,F,G,H);
644 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
645 VV = _mm_macc_ps(vfeps,Fp,Y);
646 velec = _mm_mul_ps(qq33,VV);
647 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
648 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
650 /* Update potential sum for this i atom from the interaction with this j atom. */
651 velecsum = _mm_add_ps(velecsum,velec);
655 /* Update vectorial force */
656 fix3 = _mm_macc_ps(dx33,fscal,fix3);
657 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
658 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
660 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
661 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
662 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
664 fjptrA = f+j_coord_offsetA;
665 fjptrB = f+j_coord_offsetB;
666 fjptrC = f+j_coord_offsetC;
667 fjptrD = f+j_coord_offsetD;
669 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
670 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
672 /* Inner loop uses 414 flops */
678 /* Get j neighbor index, and coordinate index */
679 jnrlistA = jjnr[jidx];
680 jnrlistB = jjnr[jidx+1];
681 jnrlistC = jjnr[jidx+2];
682 jnrlistD = jjnr[jidx+3];
683 /* Sign of each element will be negative for non-real atoms.
684 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
685 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
687 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
688 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
689 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
690 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
691 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
692 j_coord_offsetA = DIM*jnrA;
693 j_coord_offsetB = DIM*jnrB;
694 j_coord_offsetC = DIM*jnrC;
695 j_coord_offsetD = DIM*jnrD;
697 /* load j atom coordinates */
698 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
699 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
700 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
702 /* Calculate displacement vector */
703 dx11 = _mm_sub_ps(ix1,jx1);
704 dy11 = _mm_sub_ps(iy1,jy1);
705 dz11 = _mm_sub_ps(iz1,jz1);
706 dx12 = _mm_sub_ps(ix1,jx2);
707 dy12 = _mm_sub_ps(iy1,jy2);
708 dz12 = _mm_sub_ps(iz1,jz2);
709 dx13 = _mm_sub_ps(ix1,jx3);
710 dy13 = _mm_sub_ps(iy1,jy3);
711 dz13 = _mm_sub_ps(iz1,jz3);
712 dx21 = _mm_sub_ps(ix2,jx1);
713 dy21 = _mm_sub_ps(iy2,jy1);
714 dz21 = _mm_sub_ps(iz2,jz1);
715 dx22 = _mm_sub_ps(ix2,jx2);
716 dy22 = _mm_sub_ps(iy2,jy2);
717 dz22 = _mm_sub_ps(iz2,jz2);
718 dx23 = _mm_sub_ps(ix2,jx3);
719 dy23 = _mm_sub_ps(iy2,jy3);
720 dz23 = _mm_sub_ps(iz2,jz3);
721 dx31 = _mm_sub_ps(ix3,jx1);
722 dy31 = _mm_sub_ps(iy3,jy1);
723 dz31 = _mm_sub_ps(iz3,jz1);
724 dx32 = _mm_sub_ps(ix3,jx2);
725 dy32 = _mm_sub_ps(iy3,jy2);
726 dz32 = _mm_sub_ps(iz3,jz2);
727 dx33 = _mm_sub_ps(ix3,jx3);
728 dy33 = _mm_sub_ps(iy3,jy3);
729 dz33 = _mm_sub_ps(iz3,jz3);
731 /* Calculate squared distance and things based on it */
732 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
733 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
734 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
735 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
736 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
737 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
738 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
739 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
740 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
742 rinv11 = gmx_mm_invsqrt_ps(rsq11);
743 rinv12 = gmx_mm_invsqrt_ps(rsq12);
744 rinv13 = gmx_mm_invsqrt_ps(rsq13);
745 rinv21 = gmx_mm_invsqrt_ps(rsq21);
746 rinv22 = gmx_mm_invsqrt_ps(rsq22);
747 rinv23 = gmx_mm_invsqrt_ps(rsq23);
748 rinv31 = gmx_mm_invsqrt_ps(rsq31);
749 rinv32 = gmx_mm_invsqrt_ps(rsq32);
750 rinv33 = gmx_mm_invsqrt_ps(rsq33);
752 fjx1 = _mm_setzero_ps();
753 fjy1 = _mm_setzero_ps();
754 fjz1 = _mm_setzero_ps();
755 fjx2 = _mm_setzero_ps();
756 fjy2 = _mm_setzero_ps();
757 fjz2 = _mm_setzero_ps();
758 fjx3 = _mm_setzero_ps();
759 fjy3 = _mm_setzero_ps();
760 fjz3 = _mm_setzero_ps();
762 /**************************
763 * CALCULATE INTERACTIONS *
764 **************************/
766 r11 = _mm_mul_ps(rsq11,rinv11);
767 r11 = _mm_andnot_ps(dummy_mask,r11);
769 /* Calculate table index by multiplying r with table scale and truncate to integer */
770 rt = _mm_mul_ps(r11,vftabscale);
771 vfitab = _mm_cvttps_epi32(rt);
773 vfeps = _mm_frcz_ps(rt);
775 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
777 twovfeps = _mm_add_ps(vfeps,vfeps);
778 vfitab = _mm_slli_epi32(vfitab,2);
780 /* CUBIC SPLINE TABLE ELECTROSTATICS */
781 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
782 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
783 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
784 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
785 _MM_TRANSPOSE4_PS(Y,F,G,H);
786 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
787 VV = _mm_macc_ps(vfeps,Fp,Y);
788 velec = _mm_mul_ps(qq11,VV);
789 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
790 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
792 /* Update potential sum for this i atom from the interaction with this j atom. */
793 velec = _mm_andnot_ps(dummy_mask,velec);
794 velecsum = _mm_add_ps(velecsum,velec);
798 fscal = _mm_andnot_ps(dummy_mask,fscal);
800 /* Update vectorial force */
801 fix1 = _mm_macc_ps(dx11,fscal,fix1);
802 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
803 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
805 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
806 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
807 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
809 /**************************
810 * CALCULATE INTERACTIONS *
811 **************************/
813 r12 = _mm_mul_ps(rsq12,rinv12);
814 r12 = _mm_andnot_ps(dummy_mask,r12);
816 /* Calculate table index by multiplying r with table scale and truncate to integer */
817 rt = _mm_mul_ps(r12,vftabscale);
818 vfitab = _mm_cvttps_epi32(rt);
820 vfeps = _mm_frcz_ps(rt);
822 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
824 twovfeps = _mm_add_ps(vfeps,vfeps);
825 vfitab = _mm_slli_epi32(vfitab,2);
827 /* CUBIC SPLINE TABLE ELECTROSTATICS */
828 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
829 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
830 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
831 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
832 _MM_TRANSPOSE4_PS(Y,F,G,H);
833 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
834 VV = _mm_macc_ps(vfeps,Fp,Y);
835 velec = _mm_mul_ps(qq12,VV);
836 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
837 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
839 /* Update potential sum for this i atom from the interaction with this j atom. */
840 velec = _mm_andnot_ps(dummy_mask,velec);
841 velecsum = _mm_add_ps(velecsum,velec);
845 fscal = _mm_andnot_ps(dummy_mask,fscal);
847 /* Update vectorial force */
848 fix1 = _mm_macc_ps(dx12,fscal,fix1);
849 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
850 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
852 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
853 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
854 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
856 /**************************
857 * CALCULATE INTERACTIONS *
858 **************************/
860 r13 = _mm_mul_ps(rsq13,rinv13);
861 r13 = _mm_andnot_ps(dummy_mask,r13);
863 /* Calculate table index by multiplying r with table scale and truncate to integer */
864 rt = _mm_mul_ps(r13,vftabscale);
865 vfitab = _mm_cvttps_epi32(rt);
867 vfeps = _mm_frcz_ps(rt);
869 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
871 twovfeps = _mm_add_ps(vfeps,vfeps);
872 vfitab = _mm_slli_epi32(vfitab,2);
874 /* CUBIC SPLINE TABLE ELECTROSTATICS */
875 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
876 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
877 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
878 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
879 _MM_TRANSPOSE4_PS(Y,F,G,H);
880 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
881 VV = _mm_macc_ps(vfeps,Fp,Y);
882 velec = _mm_mul_ps(qq13,VV);
883 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
884 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
886 /* Update potential sum for this i atom from the interaction with this j atom. */
887 velec = _mm_andnot_ps(dummy_mask,velec);
888 velecsum = _mm_add_ps(velecsum,velec);
892 fscal = _mm_andnot_ps(dummy_mask,fscal);
894 /* Update vectorial force */
895 fix1 = _mm_macc_ps(dx13,fscal,fix1);
896 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
897 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
899 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
900 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
901 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
903 /**************************
904 * CALCULATE INTERACTIONS *
905 **************************/
907 r21 = _mm_mul_ps(rsq21,rinv21);
908 r21 = _mm_andnot_ps(dummy_mask,r21);
910 /* Calculate table index by multiplying r with table scale and truncate to integer */
911 rt = _mm_mul_ps(r21,vftabscale);
912 vfitab = _mm_cvttps_epi32(rt);
914 vfeps = _mm_frcz_ps(rt);
916 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
918 twovfeps = _mm_add_ps(vfeps,vfeps);
919 vfitab = _mm_slli_epi32(vfitab,2);
921 /* CUBIC SPLINE TABLE ELECTROSTATICS */
922 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
923 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
924 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
925 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
926 _MM_TRANSPOSE4_PS(Y,F,G,H);
927 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
928 VV = _mm_macc_ps(vfeps,Fp,Y);
929 velec = _mm_mul_ps(qq21,VV);
930 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
931 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
933 /* Update potential sum for this i atom from the interaction with this j atom. */
934 velec = _mm_andnot_ps(dummy_mask,velec);
935 velecsum = _mm_add_ps(velecsum,velec);
939 fscal = _mm_andnot_ps(dummy_mask,fscal);
941 /* Update vectorial force */
942 fix2 = _mm_macc_ps(dx21,fscal,fix2);
943 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
944 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
946 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
947 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
948 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
950 /**************************
951 * CALCULATE INTERACTIONS *
952 **************************/
954 r22 = _mm_mul_ps(rsq22,rinv22);
955 r22 = _mm_andnot_ps(dummy_mask,r22);
957 /* Calculate table index by multiplying r with table scale and truncate to integer */
958 rt = _mm_mul_ps(r22,vftabscale);
959 vfitab = _mm_cvttps_epi32(rt);
961 vfeps = _mm_frcz_ps(rt);
963 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
965 twovfeps = _mm_add_ps(vfeps,vfeps);
966 vfitab = _mm_slli_epi32(vfitab,2);
968 /* CUBIC SPLINE TABLE ELECTROSTATICS */
969 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
970 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
971 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
972 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
973 _MM_TRANSPOSE4_PS(Y,F,G,H);
974 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
975 VV = _mm_macc_ps(vfeps,Fp,Y);
976 velec = _mm_mul_ps(qq22,VV);
977 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
978 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
980 /* Update potential sum for this i atom from the interaction with this j atom. */
981 velec = _mm_andnot_ps(dummy_mask,velec);
982 velecsum = _mm_add_ps(velecsum,velec);
986 fscal = _mm_andnot_ps(dummy_mask,fscal);
988 /* Update vectorial force */
989 fix2 = _mm_macc_ps(dx22,fscal,fix2);
990 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
991 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
993 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
994 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
995 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
997 /**************************
998 * CALCULATE INTERACTIONS *
999 **************************/
1001 r23 = _mm_mul_ps(rsq23,rinv23);
1002 r23 = _mm_andnot_ps(dummy_mask,r23);
1004 /* Calculate table index by multiplying r with table scale and truncate to integer */
1005 rt = _mm_mul_ps(r23,vftabscale);
1006 vfitab = _mm_cvttps_epi32(rt);
1008 vfeps = _mm_frcz_ps(rt);
1010 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1012 twovfeps = _mm_add_ps(vfeps,vfeps);
1013 vfitab = _mm_slli_epi32(vfitab,2);
1015 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1016 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1017 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1018 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1019 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1020 _MM_TRANSPOSE4_PS(Y,F,G,H);
1021 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1022 VV = _mm_macc_ps(vfeps,Fp,Y);
1023 velec = _mm_mul_ps(qq23,VV);
1024 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1025 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
1027 /* Update potential sum for this i atom from the interaction with this j atom. */
1028 velec = _mm_andnot_ps(dummy_mask,velec);
1029 velecsum = _mm_add_ps(velecsum,velec);
1033 fscal = _mm_andnot_ps(dummy_mask,fscal);
1035 /* Update vectorial force */
1036 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1037 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1038 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1040 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1041 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1042 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1044 /**************************
1045 * CALCULATE INTERACTIONS *
1046 **************************/
1048 r31 = _mm_mul_ps(rsq31,rinv31);
1049 r31 = _mm_andnot_ps(dummy_mask,r31);
1051 /* Calculate table index by multiplying r with table scale and truncate to integer */
1052 rt = _mm_mul_ps(r31,vftabscale);
1053 vfitab = _mm_cvttps_epi32(rt);
1055 vfeps = _mm_frcz_ps(rt);
1057 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1059 twovfeps = _mm_add_ps(vfeps,vfeps);
1060 vfitab = _mm_slli_epi32(vfitab,2);
1062 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1063 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1064 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1065 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1066 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1067 _MM_TRANSPOSE4_PS(Y,F,G,H);
1068 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1069 VV = _mm_macc_ps(vfeps,Fp,Y);
1070 velec = _mm_mul_ps(qq31,VV);
1071 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1072 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
1074 /* Update potential sum for this i atom from the interaction with this j atom. */
1075 velec = _mm_andnot_ps(dummy_mask,velec);
1076 velecsum = _mm_add_ps(velecsum,velec);
1080 fscal = _mm_andnot_ps(dummy_mask,fscal);
1082 /* Update vectorial force */
1083 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1084 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1085 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1087 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1088 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1089 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1091 /**************************
1092 * CALCULATE INTERACTIONS *
1093 **************************/
1095 r32 = _mm_mul_ps(rsq32,rinv32);
1096 r32 = _mm_andnot_ps(dummy_mask,r32);
1098 /* Calculate table index by multiplying r with table scale and truncate to integer */
1099 rt = _mm_mul_ps(r32,vftabscale);
1100 vfitab = _mm_cvttps_epi32(rt);
1102 vfeps = _mm_frcz_ps(rt);
1104 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1106 twovfeps = _mm_add_ps(vfeps,vfeps);
1107 vfitab = _mm_slli_epi32(vfitab,2);
1109 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1110 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1111 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1112 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1113 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1114 _MM_TRANSPOSE4_PS(Y,F,G,H);
1115 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1116 VV = _mm_macc_ps(vfeps,Fp,Y);
1117 velec = _mm_mul_ps(qq32,VV);
1118 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1119 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
1121 /* Update potential sum for this i atom from the interaction with this j atom. */
1122 velec = _mm_andnot_ps(dummy_mask,velec);
1123 velecsum = _mm_add_ps(velecsum,velec);
1127 fscal = _mm_andnot_ps(dummy_mask,fscal);
1129 /* Update vectorial force */
1130 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1131 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1132 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1134 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1135 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1136 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1138 /**************************
1139 * CALCULATE INTERACTIONS *
1140 **************************/
1142 r33 = _mm_mul_ps(rsq33,rinv33);
1143 r33 = _mm_andnot_ps(dummy_mask,r33);
1145 /* Calculate table index by multiplying r with table scale and truncate to integer */
1146 rt = _mm_mul_ps(r33,vftabscale);
1147 vfitab = _mm_cvttps_epi32(rt);
1149 vfeps = _mm_frcz_ps(rt);
1151 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1153 twovfeps = _mm_add_ps(vfeps,vfeps);
1154 vfitab = _mm_slli_epi32(vfitab,2);
1156 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1157 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1158 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1159 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1160 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1161 _MM_TRANSPOSE4_PS(Y,F,G,H);
1162 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1163 VV = _mm_macc_ps(vfeps,Fp,Y);
1164 velec = _mm_mul_ps(qq33,VV);
1165 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1166 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
1168 /* Update potential sum for this i atom from the interaction with this j atom. */
1169 velec = _mm_andnot_ps(dummy_mask,velec);
1170 velecsum = _mm_add_ps(velecsum,velec);
1174 fscal = _mm_andnot_ps(dummy_mask,fscal);
1176 /* Update vectorial force */
1177 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1178 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1179 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1181 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1182 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1183 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1185 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1186 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1187 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1188 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1190 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1191 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1193 /* Inner loop uses 423 flops */
1196 /* End of innermost loop */
1198 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1199 f+i_coord_offset+DIM,fshift+i_shift_offset);
1202 /* Update potential energies */
1203 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1205 /* Increment number of inner iterations */
1206 inneriter += j_index_end - j_index_start;
1208 /* Outer loop uses 19 flops */
1211 /* Increment number of outer iterations */
1214 /* Update outer/inner flops */
1216 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*423);
1219 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW4W4_F_avx_128_fma_single
1220 * Electrostatics interaction: CubicSplineTable
1221 * VdW interaction: None
1222 * Geometry: Water4-Water4
1223 * Calculate force/pot: Force
1226 nb_kernel_ElecCSTab_VdwNone_GeomW4W4_F_avx_128_fma_single
1227 (t_nblist * gmx_restrict nlist,
1228 rvec * gmx_restrict xx,
1229 rvec * gmx_restrict ff,
1230 t_forcerec * gmx_restrict fr,
1231 t_mdatoms * gmx_restrict mdatoms,
1232 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1233 t_nrnb * gmx_restrict nrnb)
1235 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1236 * just 0 for non-waters.
1237 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1238 * jnr indices corresponding to data put in the four positions in the SIMD register.
1240 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1241 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1242 int jnrA,jnrB,jnrC,jnrD;
1243 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1244 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1245 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1246 real rcutoff_scalar;
1247 real *shiftvec,*fshift,*x,*f;
1248 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1249 real scratch[4*DIM];
1250 __m128 fscal,rcutoff,rcutoff2,jidxall;
1252 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1254 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1256 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
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 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1262 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1263 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1264 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1265 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1266 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1267 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1268 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1269 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1270 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1271 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1272 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1275 __m128i ifour = _mm_set1_epi32(4);
1276 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1278 __m128 dummy_mask,cutoff_mask;
1279 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1280 __m128 one = _mm_set1_ps(1.0);
1281 __m128 two = _mm_set1_ps(2.0);
1287 jindex = nlist->jindex;
1289 shiftidx = nlist->shift;
1291 shiftvec = fr->shift_vec[0];
1292 fshift = fr->fshift[0];
1293 facel = _mm_set1_ps(fr->epsfac);
1294 charge = mdatoms->chargeA;
1296 vftab = kernel_data->table_elec->data;
1297 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
1299 /* Setup water-specific parameters */
1300 inr = nlist->iinr[0];
1301 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1302 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1303 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1305 jq1 = _mm_set1_ps(charge[inr+1]);
1306 jq2 = _mm_set1_ps(charge[inr+2]);
1307 jq3 = _mm_set1_ps(charge[inr+3]);
1308 qq11 = _mm_mul_ps(iq1,jq1);
1309 qq12 = _mm_mul_ps(iq1,jq2);
1310 qq13 = _mm_mul_ps(iq1,jq3);
1311 qq21 = _mm_mul_ps(iq2,jq1);
1312 qq22 = _mm_mul_ps(iq2,jq2);
1313 qq23 = _mm_mul_ps(iq2,jq3);
1314 qq31 = _mm_mul_ps(iq3,jq1);
1315 qq32 = _mm_mul_ps(iq3,jq2);
1316 qq33 = _mm_mul_ps(iq3,jq3);
1318 /* Avoid stupid compiler warnings */
1319 jnrA = jnrB = jnrC = jnrD = 0;
1320 j_coord_offsetA = 0;
1321 j_coord_offsetB = 0;
1322 j_coord_offsetC = 0;
1323 j_coord_offsetD = 0;
1328 for(iidx=0;iidx<4*DIM;iidx++)
1330 scratch[iidx] = 0.0;
1333 /* Start outer loop over neighborlists */
1334 for(iidx=0; iidx<nri; iidx++)
1336 /* Load shift vector for this list */
1337 i_shift_offset = DIM*shiftidx[iidx];
1339 /* Load limits for loop over neighbors */
1340 j_index_start = jindex[iidx];
1341 j_index_end = jindex[iidx+1];
1343 /* Get outer coordinate index */
1345 i_coord_offset = DIM*inr;
1347 /* Load i particle coords and add shift vector */
1348 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1349 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1351 fix1 = _mm_setzero_ps();
1352 fiy1 = _mm_setzero_ps();
1353 fiz1 = _mm_setzero_ps();
1354 fix2 = _mm_setzero_ps();
1355 fiy2 = _mm_setzero_ps();
1356 fiz2 = _mm_setzero_ps();
1357 fix3 = _mm_setzero_ps();
1358 fiy3 = _mm_setzero_ps();
1359 fiz3 = _mm_setzero_ps();
1361 /* Start inner kernel loop */
1362 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1365 /* Get j neighbor index, and coordinate index */
1367 jnrB = jjnr[jidx+1];
1368 jnrC = jjnr[jidx+2];
1369 jnrD = jjnr[jidx+3];
1370 j_coord_offsetA = DIM*jnrA;
1371 j_coord_offsetB = DIM*jnrB;
1372 j_coord_offsetC = DIM*jnrC;
1373 j_coord_offsetD = DIM*jnrD;
1375 /* load j atom coordinates */
1376 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1377 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1378 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1380 /* Calculate displacement vector */
1381 dx11 = _mm_sub_ps(ix1,jx1);
1382 dy11 = _mm_sub_ps(iy1,jy1);
1383 dz11 = _mm_sub_ps(iz1,jz1);
1384 dx12 = _mm_sub_ps(ix1,jx2);
1385 dy12 = _mm_sub_ps(iy1,jy2);
1386 dz12 = _mm_sub_ps(iz1,jz2);
1387 dx13 = _mm_sub_ps(ix1,jx3);
1388 dy13 = _mm_sub_ps(iy1,jy3);
1389 dz13 = _mm_sub_ps(iz1,jz3);
1390 dx21 = _mm_sub_ps(ix2,jx1);
1391 dy21 = _mm_sub_ps(iy2,jy1);
1392 dz21 = _mm_sub_ps(iz2,jz1);
1393 dx22 = _mm_sub_ps(ix2,jx2);
1394 dy22 = _mm_sub_ps(iy2,jy2);
1395 dz22 = _mm_sub_ps(iz2,jz2);
1396 dx23 = _mm_sub_ps(ix2,jx3);
1397 dy23 = _mm_sub_ps(iy2,jy3);
1398 dz23 = _mm_sub_ps(iz2,jz3);
1399 dx31 = _mm_sub_ps(ix3,jx1);
1400 dy31 = _mm_sub_ps(iy3,jy1);
1401 dz31 = _mm_sub_ps(iz3,jz1);
1402 dx32 = _mm_sub_ps(ix3,jx2);
1403 dy32 = _mm_sub_ps(iy3,jy2);
1404 dz32 = _mm_sub_ps(iz3,jz2);
1405 dx33 = _mm_sub_ps(ix3,jx3);
1406 dy33 = _mm_sub_ps(iy3,jy3);
1407 dz33 = _mm_sub_ps(iz3,jz3);
1409 /* Calculate squared distance and things based on it */
1410 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1411 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1412 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1413 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1414 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1415 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1416 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1417 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1418 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1420 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1421 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1422 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1423 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1424 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1425 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1426 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1427 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1428 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1430 fjx1 = _mm_setzero_ps();
1431 fjy1 = _mm_setzero_ps();
1432 fjz1 = _mm_setzero_ps();
1433 fjx2 = _mm_setzero_ps();
1434 fjy2 = _mm_setzero_ps();
1435 fjz2 = _mm_setzero_ps();
1436 fjx3 = _mm_setzero_ps();
1437 fjy3 = _mm_setzero_ps();
1438 fjz3 = _mm_setzero_ps();
1440 /**************************
1441 * CALCULATE INTERACTIONS *
1442 **************************/
1444 r11 = _mm_mul_ps(rsq11,rinv11);
1446 /* Calculate table index by multiplying r with table scale and truncate to integer */
1447 rt = _mm_mul_ps(r11,vftabscale);
1448 vfitab = _mm_cvttps_epi32(rt);
1450 vfeps = _mm_frcz_ps(rt);
1452 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1454 twovfeps = _mm_add_ps(vfeps,vfeps);
1455 vfitab = _mm_slli_epi32(vfitab,2);
1457 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1458 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1459 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1460 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1461 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1462 _MM_TRANSPOSE4_PS(Y,F,G,H);
1463 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1464 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1465 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1469 /* Update vectorial force */
1470 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1471 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1472 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1474 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1475 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1476 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1478 /**************************
1479 * CALCULATE INTERACTIONS *
1480 **************************/
1482 r12 = _mm_mul_ps(rsq12,rinv12);
1484 /* Calculate table index by multiplying r with table scale and truncate to integer */
1485 rt = _mm_mul_ps(r12,vftabscale);
1486 vfitab = _mm_cvttps_epi32(rt);
1488 vfeps = _mm_frcz_ps(rt);
1490 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1492 twovfeps = _mm_add_ps(vfeps,vfeps);
1493 vfitab = _mm_slli_epi32(vfitab,2);
1495 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1496 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1497 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1498 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1499 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1500 _MM_TRANSPOSE4_PS(Y,F,G,H);
1501 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1502 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1503 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1507 /* Update vectorial force */
1508 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1509 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1510 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1512 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1513 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1514 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1516 /**************************
1517 * CALCULATE INTERACTIONS *
1518 **************************/
1520 r13 = _mm_mul_ps(rsq13,rinv13);
1522 /* Calculate table index by multiplying r with table scale and truncate to integer */
1523 rt = _mm_mul_ps(r13,vftabscale);
1524 vfitab = _mm_cvttps_epi32(rt);
1526 vfeps = _mm_frcz_ps(rt);
1528 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1530 twovfeps = _mm_add_ps(vfeps,vfeps);
1531 vfitab = _mm_slli_epi32(vfitab,2);
1533 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1534 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1535 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1536 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1537 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1538 _MM_TRANSPOSE4_PS(Y,F,G,H);
1539 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1540 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1541 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
1545 /* Update vectorial force */
1546 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1547 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1548 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1550 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1551 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1552 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1554 /**************************
1555 * CALCULATE INTERACTIONS *
1556 **************************/
1558 r21 = _mm_mul_ps(rsq21,rinv21);
1560 /* Calculate table index by multiplying r with table scale and truncate to integer */
1561 rt = _mm_mul_ps(r21,vftabscale);
1562 vfitab = _mm_cvttps_epi32(rt);
1564 vfeps = _mm_frcz_ps(rt);
1566 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1568 twovfeps = _mm_add_ps(vfeps,vfeps);
1569 vfitab = _mm_slli_epi32(vfitab,2);
1571 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1572 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1573 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1574 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1575 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1576 _MM_TRANSPOSE4_PS(Y,F,G,H);
1577 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1578 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1579 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1583 /* Update vectorial force */
1584 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1585 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1586 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1588 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1589 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1590 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1592 /**************************
1593 * CALCULATE INTERACTIONS *
1594 **************************/
1596 r22 = _mm_mul_ps(rsq22,rinv22);
1598 /* Calculate table index by multiplying r with table scale and truncate to integer */
1599 rt = _mm_mul_ps(r22,vftabscale);
1600 vfitab = _mm_cvttps_epi32(rt);
1602 vfeps = _mm_frcz_ps(rt);
1604 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1606 twovfeps = _mm_add_ps(vfeps,vfeps);
1607 vfitab = _mm_slli_epi32(vfitab,2);
1609 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1610 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1611 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1612 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1613 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1614 _MM_TRANSPOSE4_PS(Y,F,G,H);
1615 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1616 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1617 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1621 /* Update vectorial force */
1622 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1623 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1624 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1626 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1627 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1628 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1630 /**************************
1631 * CALCULATE INTERACTIONS *
1632 **************************/
1634 r23 = _mm_mul_ps(rsq23,rinv23);
1636 /* Calculate table index by multiplying r with table scale and truncate to integer */
1637 rt = _mm_mul_ps(r23,vftabscale);
1638 vfitab = _mm_cvttps_epi32(rt);
1640 vfeps = _mm_frcz_ps(rt);
1642 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1644 twovfeps = _mm_add_ps(vfeps,vfeps);
1645 vfitab = _mm_slli_epi32(vfitab,2);
1647 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1648 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1649 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1650 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1651 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1652 _MM_TRANSPOSE4_PS(Y,F,G,H);
1653 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1654 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1655 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
1659 /* Update vectorial force */
1660 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1661 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1662 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1664 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1665 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1666 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1668 /**************************
1669 * CALCULATE INTERACTIONS *
1670 **************************/
1672 r31 = _mm_mul_ps(rsq31,rinv31);
1674 /* Calculate table index by multiplying r with table scale and truncate to integer */
1675 rt = _mm_mul_ps(r31,vftabscale);
1676 vfitab = _mm_cvttps_epi32(rt);
1678 vfeps = _mm_frcz_ps(rt);
1680 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1682 twovfeps = _mm_add_ps(vfeps,vfeps);
1683 vfitab = _mm_slli_epi32(vfitab,2);
1685 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1686 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1687 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1688 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1689 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1690 _MM_TRANSPOSE4_PS(Y,F,G,H);
1691 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1692 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1693 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
1697 /* Update vectorial force */
1698 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1699 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1700 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1702 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1703 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1704 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1706 /**************************
1707 * CALCULATE INTERACTIONS *
1708 **************************/
1710 r32 = _mm_mul_ps(rsq32,rinv32);
1712 /* Calculate table index by multiplying r with table scale and truncate to integer */
1713 rt = _mm_mul_ps(r32,vftabscale);
1714 vfitab = _mm_cvttps_epi32(rt);
1716 vfeps = _mm_frcz_ps(rt);
1718 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1720 twovfeps = _mm_add_ps(vfeps,vfeps);
1721 vfitab = _mm_slli_epi32(vfitab,2);
1723 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1724 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1725 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1726 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1727 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1728 _MM_TRANSPOSE4_PS(Y,F,G,H);
1729 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1730 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1731 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
1735 /* Update vectorial force */
1736 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1737 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1738 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1740 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1741 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1742 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1744 /**************************
1745 * CALCULATE INTERACTIONS *
1746 **************************/
1748 r33 = _mm_mul_ps(rsq33,rinv33);
1750 /* Calculate table index by multiplying r with table scale and truncate to integer */
1751 rt = _mm_mul_ps(r33,vftabscale);
1752 vfitab = _mm_cvttps_epi32(rt);
1754 vfeps = _mm_frcz_ps(rt);
1756 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1758 twovfeps = _mm_add_ps(vfeps,vfeps);
1759 vfitab = _mm_slli_epi32(vfitab,2);
1761 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1762 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1763 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1764 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1765 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1766 _MM_TRANSPOSE4_PS(Y,F,G,H);
1767 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1768 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1769 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
1773 /* Update vectorial force */
1774 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1775 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1776 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1778 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1779 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1780 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1782 fjptrA = f+j_coord_offsetA;
1783 fjptrB = f+j_coord_offsetB;
1784 fjptrC = f+j_coord_offsetC;
1785 fjptrD = f+j_coord_offsetD;
1787 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1788 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1790 /* Inner loop uses 378 flops */
1793 if(jidx<j_index_end)
1796 /* Get j neighbor index, and coordinate index */
1797 jnrlistA = jjnr[jidx];
1798 jnrlistB = jjnr[jidx+1];
1799 jnrlistC = jjnr[jidx+2];
1800 jnrlistD = jjnr[jidx+3];
1801 /* Sign of each element will be negative for non-real atoms.
1802 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1803 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1805 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1806 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1807 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1808 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1809 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1810 j_coord_offsetA = DIM*jnrA;
1811 j_coord_offsetB = DIM*jnrB;
1812 j_coord_offsetC = DIM*jnrC;
1813 j_coord_offsetD = DIM*jnrD;
1815 /* load j atom coordinates */
1816 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1817 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1818 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1820 /* Calculate displacement vector */
1821 dx11 = _mm_sub_ps(ix1,jx1);
1822 dy11 = _mm_sub_ps(iy1,jy1);
1823 dz11 = _mm_sub_ps(iz1,jz1);
1824 dx12 = _mm_sub_ps(ix1,jx2);
1825 dy12 = _mm_sub_ps(iy1,jy2);
1826 dz12 = _mm_sub_ps(iz1,jz2);
1827 dx13 = _mm_sub_ps(ix1,jx3);
1828 dy13 = _mm_sub_ps(iy1,jy3);
1829 dz13 = _mm_sub_ps(iz1,jz3);
1830 dx21 = _mm_sub_ps(ix2,jx1);
1831 dy21 = _mm_sub_ps(iy2,jy1);
1832 dz21 = _mm_sub_ps(iz2,jz1);
1833 dx22 = _mm_sub_ps(ix2,jx2);
1834 dy22 = _mm_sub_ps(iy2,jy2);
1835 dz22 = _mm_sub_ps(iz2,jz2);
1836 dx23 = _mm_sub_ps(ix2,jx3);
1837 dy23 = _mm_sub_ps(iy2,jy3);
1838 dz23 = _mm_sub_ps(iz2,jz3);
1839 dx31 = _mm_sub_ps(ix3,jx1);
1840 dy31 = _mm_sub_ps(iy3,jy1);
1841 dz31 = _mm_sub_ps(iz3,jz1);
1842 dx32 = _mm_sub_ps(ix3,jx2);
1843 dy32 = _mm_sub_ps(iy3,jy2);
1844 dz32 = _mm_sub_ps(iz3,jz2);
1845 dx33 = _mm_sub_ps(ix3,jx3);
1846 dy33 = _mm_sub_ps(iy3,jy3);
1847 dz33 = _mm_sub_ps(iz3,jz3);
1849 /* Calculate squared distance and things based on it */
1850 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1851 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1852 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1853 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1854 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1855 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1856 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1857 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1858 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1860 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1861 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1862 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1863 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1864 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1865 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1866 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1867 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1868 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1870 fjx1 = _mm_setzero_ps();
1871 fjy1 = _mm_setzero_ps();
1872 fjz1 = _mm_setzero_ps();
1873 fjx2 = _mm_setzero_ps();
1874 fjy2 = _mm_setzero_ps();
1875 fjz2 = _mm_setzero_ps();
1876 fjx3 = _mm_setzero_ps();
1877 fjy3 = _mm_setzero_ps();
1878 fjz3 = _mm_setzero_ps();
1880 /**************************
1881 * CALCULATE INTERACTIONS *
1882 **************************/
1884 r11 = _mm_mul_ps(rsq11,rinv11);
1885 r11 = _mm_andnot_ps(dummy_mask,r11);
1887 /* Calculate table index by multiplying r with table scale and truncate to integer */
1888 rt = _mm_mul_ps(r11,vftabscale);
1889 vfitab = _mm_cvttps_epi32(rt);
1891 vfeps = _mm_frcz_ps(rt);
1893 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1895 twovfeps = _mm_add_ps(vfeps,vfeps);
1896 vfitab = _mm_slli_epi32(vfitab,2);
1898 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1899 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1900 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1901 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1902 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1903 _MM_TRANSPOSE4_PS(Y,F,G,H);
1904 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1905 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1906 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1910 fscal = _mm_andnot_ps(dummy_mask,fscal);
1912 /* Update vectorial force */
1913 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1914 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1915 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1917 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1918 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1919 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1921 /**************************
1922 * CALCULATE INTERACTIONS *
1923 **************************/
1925 r12 = _mm_mul_ps(rsq12,rinv12);
1926 r12 = _mm_andnot_ps(dummy_mask,r12);
1928 /* Calculate table index by multiplying r with table scale and truncate to integer */
1929 rt = _mm_mul_ps(r12,vftabscale);
1930 vfitab = _mm_cvttps_epi32(rt);
1932 vfeps = _mm_frcz_ps(rt);
1934 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1936 twovfeps = _mm_add_ps(vfeps,vfeps);
1937 vfitab = _mm_slli_epi32(vfitab,2);
1939 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1940 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1941 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1942 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1943 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1944 _MM_TRANSPOSE4_PS(Y,F,G,H);
1945 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1946 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1947 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1951 fscal = _mm_andnot_ps(dummy_mask,fscal);
1953 /* Update vectorial force */
1954 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1955 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1956 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1958 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1959 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1960 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1962 /**************************
1963 * CALCULATE INTERACTIONS *
1964 **************************/
1966 r13 = _mm_mul_ps(rsq13,rinv13);
1967 r13 = _mm_andnot_ps(dummy_mask,r13);
1969 /* Calculate table index by multiplying r with table scale and truncate to integer */
1970 rt = _mm_mul_ps(r13,vftabscale);
1971 vfitab = _mm_cvttps_epi32(rt);
1973 vfeps = _mm_frcz_ps(rt);
1975 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1977 twovfeps = _mm_add_ps(vfeps,vfeps);
1978 vfitab = _mm_slli_epi32(vfitab,2);
1980 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1981 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1982 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1983 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1984 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1985 _MM_TRANSPOSE4_PS(Y,F,G,H);
1986 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1987 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1988 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
1992 fscal = _mm_andnot_ps(dummy_mask,fscal);
1994 /* Update vectorial force */
1995 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1996 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1997 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1999 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
2000 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
2001 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
2003 /**************************
2004 * CALCULATE INTERACTIONS *
2005 **************************/
2007 r21 = _mm_mul_ps(rsq21,rinv21);
2008 r21 = _mm_andnot_ps(dummy_mask,r21);
2010 /* Calculate table index by multiplying r with table scale and truncate to integer */
2011 rt = _mm_mul_ps(r21,vftabscale);
2012 vfitab = _mm_cvttps_epi32(rt);
2014 vfeps = _mm_frcz_ps(rt);
2016 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2018 twovfeps = _mm_add_ps(vfeps,vfeps);
2019 vfitab = _mm_slli_epi32(vfitab,2);
2021 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2022 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2023 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2024 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2025 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2026 _MM_TRANSPOSE4_PS(Y,F,G,H);
2027 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2028 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2029 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
2033 fscal = _mm_andnot_ps(dummy_mask,fscal);
2035 /* Update vectorial force */
2036 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2037 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2038 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2040 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2041 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2042 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2044 /**************************
2045 * CALCULATE INTERACTIONS *
2046 **************************/
2048 r22 = _mm_mul_ps(rsq22,rinv22);
2049 r22 = _mm_andnot_ps(dummy_mask,r22);
2051 /* Calculate table index by multiplying r with table scale and truncate to integer */
2052 rt = _mm_mul_ps(r22,vftabscale);
2053 vfitab = _mm_cvttps_epi32(rt);
2055 vfeps = _mm_frcz_ps(rt);
2057 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2059 twovfeps = _mm_add_ps(vfeps,vfeps);
2060 vfitab = _mm_slli_epi32(vfitab,2);
2062 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2063 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2064 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2065 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2066 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2067 _MM_TRANSPOSE4_PS(Y,F,G,H);
2068 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2069 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2070 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
2074 fscal = _mm_andnot_ps(dummy_mask,fscal);
2076 /* Update vectorial force */
2077 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2078 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2079 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2081 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2082 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2083 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2085 /**************************
2086 * CALCULATE INTERACTIONS *
2087 **************************/
2089 r23 = _mm_mul_ps(rsq23,rinv23);
2090 r23 = _mm_andnot_ps(dummy_mask,r23);
2092 /* Calculate table index by multiplying r with table scale and truncate to integer */
2093 rt = _mm_mul_ps(r23,vftabscale);
2094 vfitab = _mm_cvttps_epi32(rt);
2096 vfeps = _mm_frcz_ps(rt);
2098 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2100 twovfeps = _mm_add_ps(vfeps,vfeps);
2101 vfitab = _mm_slli_epi32(vfitab,2);
2103 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2104 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2105 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2106 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2107 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2108 _MM_TRANSPOSE4_PS(Y,F,G,H);
2109 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2110 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2111 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
2115 fscal = _mm_andnot_ps(dummy_mask,fscal);
2117 /* Update vectorial force */
2118 fix2 = _mm_macc_ps(dx23,fscal,fix2);
2119 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
2120 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
2122 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
2123 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
2124 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
2126 /**************************
2127 * CALCULATE INTERACTIONS *
2128 **************************/
2130 r31 = _mm_mul_ps(rsq31,rinv31);
2131 r31 = _mm_andnot_ps(dummy_mask,r31);
2133 /* Calculate table index by multiplying r with table scale and truncate to integer */
2134 rt = _mm_mul_ps(r31,vftabscale);
2135 vfitab = _mm_cvttps_epi32(rt);
2137 vfeps = _mm_frcz_ps(rt);
2139 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2141 twovfeps = _mm_add_ps(vfeps,vfeps);
2142 vfitab = _mm_slli_epi32(vfitab,2);
2144 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2145 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2146 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2147 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2148 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2149 _MM_TRANSPOSE4_PS(Y,F,G,H);
2150 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2151 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2152 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
2156 fscal = _mm_andnot_ps(dummy_mask,fscal);
2158 /* Update vectorial force */
2159 fix3 = _mm_macc_ps(dx31,fscal,fix3);
2160 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
2161 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
2163 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
2164 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
2165 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
2167 /**************************
2168 * CALCULATE INTERACTIONS *
2169 **************************/
2171 r32 = _mm_mul_ps(rsq32,rinv32);
2172 r32 = _mm_andnot_ps(dummy_mask,r32);
2174 /* Calculate table index by multiplying r with table scale and truncate to integer */
2175 rt = _mm_mul_ps(r32,vftabscale);
2176 vfitab = _mm_cvttps_epi32(rt);
2178 vfeps = _mm_frcz_ps(rt);
2180 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2182 twovfeps = _mm_add_ps(vfeps,vfeps);
2183 vfitab = _mm_slli_epi32(vfitab,2);
2185 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2186 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2187 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2188 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2189 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2190 _MM_TRANSPOSE4_PS(Y,F,G,H);
2191 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2192 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2193 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
2197 fscal = _mm_andnot_ps(dummy_mask,fscal);
2199 /* Update vectorial force */
2200 fix3 = _mm_macc_ps(dx32,fscal,fix3);
2201 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
2202 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2204 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2205 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2206 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2208 /**************************
2209 * CALCULATE INTERACTIONS *
2210 **************************/
2212 r33 = _mm_mul_ps(rsq33,rinv33);
2213 r33 = _mm_andnot_ps(dummy_mask,r33);
2215 /* Calculate table index by multiplying r with table scale and truncate to integer */
2216 rt = _mm_mul_ps(r33,vftabscale);
2217 vfitab = _mm_cvttps_epi32(rt);
2219 vfeps = _mm_frcz_ps(rt);
2221 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2223 twovfeps = _mm_add_ps(vfeps,vfeps);
2224 vfitab = _mm_slli_epi32(vfitab,2);
2226 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2227 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2228 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2229 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2230 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2231 _MM_TRANSPOSE4_PS(Y,F,G,H);
2232 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2233 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2234 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
2238 fscal = _mm_andnot_ps(dummy_mask,fscal);
2240 /* Update vectorial force */
2241 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2242 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2243 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2245 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2246 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2247 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2249 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2250 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2251 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2252 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2254 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2255 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2257 /* Inner loop uses 387 flops */
2260 /* End of innermost loop */
2262 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2263 f+i_coord_offset+DIM,fshift+i_shift_offset);
2265 /* Increment number of inner iterations */
2266 inneriter += j_index_end - j_index_start;
2268 /* Outer loop uses 18 flops */
2271 /* Increment number of outer iterations */
2274 /* Update outer/inner flops */
2276 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*387);