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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_VF_avx_128_fma_single
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwLJ_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 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
93 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
94 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
95 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
96 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
97 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
98 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
99 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
100 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
101 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
102 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
103 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
104 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
105 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
106 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
107 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
108 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
109 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
110 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
111 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
114 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
117 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
118 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
120 __m128i ifour = _mm_set1_epi32(4);
121 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
123 __m128 dummy_mask,cutoff_mask;
124 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
125 __m128 one = _mm_set1_ps(1.0);
126 __m128 two = _mm_set1_ps(2.0);
132 jindex = nlist->jindex;
134 shiftidx = nlist->shift;
136 shiftvec = fr->shift_vec[0];
137 fshift = fr->fshift[0];
138 facel = _mm_set1_ps(fr->epsfac);
139 charge = mdatoms->chargeA;
140 nvdwtype = fr->ntype;
142 vdwtype = mdatoms->typeA;
144 vftab = kernel_data->table_elec->data;
145 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
147 /* Setup water-specific parameters */
148 inr = nlist->iinr[0];
149 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
150 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
151 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
152 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
154 jq1 = _mm_set1_ps(charge[inr+1]);
155 jq2 = _mm_set1_ps(charge[inr+2]);
156 jq3 = _mm_set1_ps(charge[inr+3]);
157 vdwjidx0A = 2*vdwtype[inr+0];
158 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
159 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
160 qq11 = _mm_mul_ps(iq1,jq1);
161 qq12 = _mm_mul_ps(iq1,jq2);
162 qq13 = _mm_mul_ps(iq1,jq3);
163 qq21 = _mm_mul_ps(iq2,jq1);
164 qq22 = _mm_mul_ps(iq2,jq2);
165 qq23 = _mm_mul_ps(iq2,jq3);
166 qq31 = _mm_mul_ps(iq3,jq1);
167 qq32 = _mm_mul_ps(iq3,jq2);
168 qq33 = _mm_mul_ps(iq3,jq3);
170 /* Avoid stupid compiler warnings */
171 jnrA = jnrB = jnrC = jnrD = 0;
180 for(iidx=0;iidx<4*DIM;iidx++)
185 /* Start outer loop over neighborlists */
186 for(iidx=0; iidx<nri; iidx++)
188 /* Load shift vector for this list */
189 i_shift_offset = DIM*shiftidx[iidx];
191 /* Load limits for loop over neighbors */
192 j_index_start = jindex[iidx];
193 j_index_end = jindex[iidx+1];
195 /* Get outer coordinate index */
197 i_coord_offset = DIM*inr;
199 /* Load i particle coords and add shift vector */
200 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
201 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
203 fix0 = _mm_setzero_ps();
204 fiy0 = _mm_setzero_ps();
205 fiz0 = _mm_setzero_ps();
206 fix1 = _mm_setzero_ps();
207 fiy1 = _mm_setzero_ps();
208 fiz1 = _mm_setzero_ps();
209 fix2 = _mm_setzero_ps();
210 fiy2 = _mm_setzero_ps();
211 fiz2 = _mm_setzero_ps();
212 fix3 = _mm_setzero_ps();
213 fiy3 = _mm_setzero_ps();
214 fiz3 = _mm_setzero_ps();
216 /* Reset potential sums */
217 velecsum = _mm_setzero_ps();
218 vvdwsum = _mm_setzero_ps();
220 /* Start inner kernel loop */
221 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
224 /* Get j neighbor index, and coordinate index */
229 j_coord_offsetA = DIM*jnrA;
230 j_coord_offsetB = DIM*jnrB;
231 j_coord_offsetC = DIM*jnrC;
232 j_coord_offsetD = DIM*jnrD;
234 /* load j atom coordinates */
235 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
236 x+j_coord_offsetC,x+j_coord_offsetD,
237 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
238 &jy2,&jz2,&jx3,&jy3,&jz3);
240 /* Calculate displacement vector */
241 dx00 = _mm_sub_ps(ix0,jx0);
242 dy00 = _mm_sub_ps(iy0,jy0);
243 dz00 = _mm_sub_ps(iz0,jz0);
244 dx11 = _mm_sub_ps(ix1,jx1);
245 dy11 = _mm_sub_ps(iy1,jy1);
246 dz11 = _mm_sub_ps(iz1,jz1);
247 dx12 = _mm_sub_ps(ix1,jx2);
248 dy12 = _mm_sub_ps(iy1,jy2);
249 dz12 = _mm_sub_ps(iz1,jz2);
250 dx13 = _mm_sub_ps(ix1,jx3);
251 dy13 = _mm_sub_ps(iy1,jy3);
252 dz13 = _mm_sub_ps(iz1,jz3);
253 dx21 = _mm_sub_ps(ix2,jx1);
254 dy21 = _mm_sub_ps(iy2,jy1);
255 dz21 = _mm_sub_ps(iz2,jz1);
256 dx22 = _mm_sub_ps(ix2,jx2);
257 dy22 = _mm_sub_ps(iy2,jy2);
258 dz22 = _mm_sub_ps(iz2,jz2);
259 dx23 = _mm_sub_ps(ix2,jx3);
260 dy23 = _mm_sub_ps(iy2,jy3);
261 dz23 = _mm_sub_ps(iz2,jz3);
262 dx31 = _mm_sub_ps(ix3,jx1);
263 dy31 = _mm_sub_ps(iy3,jy1);
264 dz31 = _mm_sub_ps(iz3,jz1);
265 dx32 = _mm_sub_ps(ix3,jx2);
266 dy32 = _mm_sub_ps(iy3,jy2);
267 dz32 = _mm_sub_ps(iz3,jz2);
268 dx33 = _mm_sub_ps(ix3,jx3);
269 dy33 = _mm_sub_ps(iy3,jy3);
270 dz33 = _mm_sub_ps(iz3,jz3);
272 /* Calculate squared distance and things based on it */
273 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
274 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
275 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
276 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
277 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
278 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
279 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
280 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
281 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
282 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
284 rinv11 = gmx_mm_invsqrt_ps(rsq11);
285 rinv12 = gmx_mm_invsqrt_ps(rsq12);
286 rinv13 = gmx_mm_invsqrt_ps(rsq13);
287 rinv21 = gmx_mm_invsqrt_ps(rsq21);
288 rinv22 = gmx_mm_invsqrt_ps(rsq22);
289 rinv23 = gmx_mm_invsqrt_ps(rsq23);
290 rinv31 = gmx_mm_invsqrt_ps(rsq31);
291 rinv32 = gmx_mm_invsqrt_ps(rsq32);
292 rinv33 = gmx_mm_invsqrt_ps(rsq33);
294 rinvsq00 = gmx_mm_inv_ps(rsq00);
296 fjx0 = _mm_setzero_ps();
297 fjy0 = _mm_setzero_ps();
298 fjz0 = _mm_setzero_ps();
299 fjx1 = _mm_setzero_ps();
300 fjy1 = _mm_setzero_ps();
301 fjz1 = _mm_setzero_ps();
302 fjx2 = _mm_setzero_ps();
303 fjy2 = _mm_setzero_ps();
304 fjz2 = _mm_setzero_ps();
305 fjx3 = _mm_setzero_ps();
306 fjy3 = _mm_setzero_ps();
307 fjz3 = _mm_setzero_ps();
309 /**************************
310 * CALCULATE INTERACTIONS *
311 **************************/
313 /* LENNARD-JONES DISPERSION/REPULSION */
315 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
316 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
317 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
318 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
319 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
321 /* Update potential sum for this i atom from the interaction with this j atom. */
322 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
326 /* Update vectorial force */
327 fix0 = _mm_macc_ps(dx00,fscal,fix0);
328 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
329 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
331 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
332 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
333 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
335 /**************************
336 * CALCULATE INTERACTIONS *
337 **************************/
339 r11 = _mm_mul_ps(rsq11,rinv11);
341 /* Calculate table index by multiplying r with table scale and truncate to integer */
342 rt = _mm_mul_ps(r11,vftabscale);
343 vfitab = _mm_cvttps_epi32(rt);
345 vfeps = _mm_frcz_ps(rt);
347 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
349 twovfeps = _mm_add_ps(vfeps,vfeps);
350 vfitab = _mm_slli_epi32(vfitab,2);
352 /* CUBIC SPLINE TABLE ELECTROSTATICS */
353 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
354 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
355 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
356 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
357 _MM_TRANSPOSE4_PS(Y,F,G,H);
358 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
359 VV = _mm_macc_ps(vfeps,Fp,Y);
360 velec = _mm_mul_ps(qq11,VV);
361 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
362 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
364 /* Update potential sum for this i atom from the interaction with this j atom. */
365 velecsum = _mm_add_ps(velecsum,velec);
369 /* Update vectorial force */
370 fix1 = _mm_macc_ps(dx11,fscal,fix1);
371 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
372 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
374 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
375 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
376 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
378 /**************************
379 * CALCULATE INTERACTIONS *
380 **************************/
382 r12 = _mm_mul_ps(rsq12,rinv12);
384 /* Calculate table index by multiplying r with table scale and truncate to integer */
385 rt = _mm_mul_ps(r12,vftabscale);
386 vfitab = _mm_cvttps_epi32(rt);
388 vfeps = _mm_frcz_ps(rt);
390 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
392 twovfeps = _mm_add_ps(vfeps,vfeps);
393 vfitab = _mm_slli_epi32(vfitab,2);
395 /* CUBIC SPLINE TABLE ELECTROSTATICS */
396 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
397 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
398 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
399 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
400 _MM_TRANSPOSE4_PS(Y,F,G,H);
401 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
402 VV = _mm_macc_ps(vfeps,Fp,Y);
403 velec = _mm_mul_ps(qq12,VV);
404 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
405 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
407 /* Update potential sum for this i atom from the interaction with this j atom. */
408 velecsum = _mm_add_ps(velecsum,velec);
412 /* Update vectorial force */
413 fix1 = _mm_macc_ps(dx12,fscal,fix1);
414 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
415 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
417 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
418 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
419 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
421 /**************************
422 * CALCULATE INTERACTIONS *
423 **************************/
425 r13 = _mm_mul_ps(rsq13,rinv13);
427 /* Calculate table index by multiplying r with table scale and truncate to integer */
428 rt = _mm_mul_ps(r13,vftabscale);
429 vfitab = _mm_cvttps_epi32(rt);
431 vfeps = _mm_frcz_ps(rt);
433 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
435 twovfeps = _mm_add_ps(vfeps,vfeps);
436 vfitab = _mm_slli_epi32(vfitab,2);
438 /* CUBIC SPLINE TABLE ELECTROSTATICS */
439 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
440 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
441 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
442 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
443 _MM_TRANSPOSE4_PS(Y,F,G,H);
444 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
445 VV = _mm_macc_ps(vfeps,Fp,Y);
446 velec = _mm_mul_ps(qq13,VV);
447 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
448 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
450 /* Update potential sum for this i atom from the interaction with this j atom. */
451 velecsum = _mm_add_ps(velecsum,velec);
455 /* Update vectorial force */
456 fix1 = _mm_macc_ps(dx13,fscal,fix1);
457 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
458 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
460 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
461 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
462 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
468 r21 = _mm_mul_ps(rsq21,rinv21);
470 /* Calculate table index by multiplying r with table scale and truncate to integer */
471 rt = _mm_mul_ps(r21,vftabscale);
472 vfitab = _mm_cvttps_epi32(rt);
474 vfeps = _mm_frcz_ps(rt);
476 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
478 twovfeps = _mm_add_ps(vfeps,vfeps);
479 vfitab = _mm_slli_epi32(vfitab,2);
481 /* CUBIC SPLINE TABLE ELECTROSTATICS */
482 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
483 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
484 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
485 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
486 _MM_TRANSPOSE4_PS(Y,F,G,H);
487 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
488 VV = _mm_macc_ps(vfeps,Fp,Y);
489 velec = _mm_mul_ps(qq21,VV);
490 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
491 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
493 /* Update potential sum for this i atom from the interaction with this j atom. */
494 velecsum = _mm_add_ps(velecsum,velec);
498 /* Update vectorial force */
499 fix2 = _mm_macc_ps(dx21,fscal,fix2);
500 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
501 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
503 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
504 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
505 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
507 /**************************
508 * CALCULATE INTERACTIONS *
509 **************************/
511 r22 = _mm_mul_ps(rsq22,rinv22);
513 /* Calculate table index by multiplying r with table scale and truncate to integer */
514 rt = _mm_mul_ps(r22,vftabscale);
515 vfitab = _mm_cvttps_epi32(rt);
517 vfeps = _mm_frcz_ps(rt);
519 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
521 twovfeps = _mm_add_ps(vfeps,vfeps);
522 vfitab = _mm_slli_epi32(vfitab,2);
524 /* CUBIC SPLINE TABLE ELECTROSTATICS */
525 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
526 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
527 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
528 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
529 _MM_TRANSPOSE4_PS(Y,F,G,H);
530 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
531 VV = _mm_macc_ps(vfeps,Fp,Y);
532 velec = _mm_mul_ps(qq22,VV);
533 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
534 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
536 /* Update potential sum for this i atom from the interaction with this j atom. */
537 velecsum = _mm_add_ps(velecsum,velec);
541 /* Update vectorial force */
542 fix2 = _mm_macc_ps(dx22,fscal,fix2);
543 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
544 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
546 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
547 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
548 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
550 /**************************
551 * CALCULATE INTERACTIONS *
552 **************************/
554 r23 = _mm_mul_ps(rsq23,rinv23);
556 /* Calculate table index by multiplying r with table scale and truncate to integer */
557 rt = _mm_mul_ps(r23,vftabscale);
558 vfitab = _mm_cvttps_epi32(rt);
560 vfeps = _mm_frcz_ps(rt);
562 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
564 twovfeps = _mm_add_ps(vfeps,vfeps);
565 vfitab = _mm_slli_epi32(vfitab,2);
567 /* CUBIC SPLINE TABLE ELECTROSTATICS */
568 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
569 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
570 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
571 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
572 _MM_TRANSPOSE4_PS(Y,F,G,H);
573 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
574 VV = _mm_macc_ps(vfeps,Fp,Y);
575 velec = _mm_mul_ps(qq23,VV);
576 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
577 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
579 /* Update potential sum for this i atom from the interaction with this j atom. */
580 velecsum = _mm_add_ps(velecsum,velec);
584 /* Update vectorial force */
585 fix2 = _mm_macc_ps(dx23,fscal,fix2);
586 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
587 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
589 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
590 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
591 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
593 /**************************
594 * CALCULATE INTERACTIONS *
595 **************************/
597 r31 = _mm_mul_ps(rsq31,rinv31);
599 /* Calculate table index by multiplying r with table scale and truncate to integer */
600 rt = _mm_mul_ps(r31,vftabscale);
601 vfitab = _mm_cvttps_epi32(rt);
603 vfeps = _mm_frcz_ps(rt);
605 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
607 twovfeps = _mm_add_ps(vfeps,vfeps);
608 vfitab = _mm_slli_epi32(vfitab,2);
610 /* CUBIC SPLINE TABLE ELECTROSTATICS */
611 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
612 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
613 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
614 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
615 _MM_TRANSPOSE4_PS(Y,F,G,H);
616 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
617 VV = _mm_macc_ps(vfeps,Fp,Y);
618 velec = _mm_mul_ps(qq31,VV);
619 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
620 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
622 /* Update potential sum for this i atom from the interaction with this j atom. */
623 velecsum = _mm_add_ps(velecsum,velec);
627 /* Update vectorial force */
628 fix3 = _mm_macc_ps(dx31,fscal,fix3);
629 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
630 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
632 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
633 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
634 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
636 /**************************
637 * CALCULATE INTERACTIONS *
638 **************************/
640 r32 = _mm_mul_ps(rsq32,rinv32);
642 /* Calculate table index by multiplying r with table scale and truncate to integer */
643 rt = _mm_mul_ps(r32,vftabscale);
644 vfitab = _mm_cvttps_epi32(rt);
646 vfeps = _mm_frcz_ps(rt);
648 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
650 twovfeps = _mm_add_ps(vfeps,vfeps);
651 vfitab = _mm_slli_epi32(vfitab,2);
653 /* CUBIC SPLINE TABLE ELECTROSTATICS */
654 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
655 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
656 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
657 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
658 _MM_TRANSPOSE4_PS(Y,F,G,H);
659 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
660 VV = _mm_macc_ps(vfeps,Fp,Y);
661 velec = _mm_mul_ps(qq32,VV);
662 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
663 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
665 /* Update potential sum for this i atom from the interaction with this j atom. */
666 velecsum = _mm_add_ps(velecsum,velec);
670 /* Update vectorial force */
671 fix3 = _mm_macc_ps(dx32,fscal,fix3);
672 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
673 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
675 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
676 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
677 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
679 /**************************
680 * CALCULATE INTERACTIONS *
681 **************************/
683 r33 = _mm_mul_ps(rsq33,rinv33);
685 /* Calculate table index by multiplying r with table scale and truncate to integer */
686 rt = _mm_mul_ps(r33,vftabscale);
687 vfitab = _mm_cvttps_epi32(rt);
689 vfeps = _mm_frcz_ps(rt);
691 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
693 twovfeps = _mm_add_ps(vfeps,vfeps);
694 vfitab = _mm_slli_epi32(vfitab,2);
696 /* CUBIC SPLINE TABLE ELECTROSTATICS */
697 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
698 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
699 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
700 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
701 _MM_TRANSPOSE4_PS(Y,F,G,H);
702 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
703 VV = _mm_macc_ps(vfeps,Fp,Y);
704 velec = _mm_mul_ps(qq33,VV);
705 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
706 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
708 /* Update potential sum for this i atom from the interaction with this j atom. */
709 velecsum = _mm_add_ps(velecsum,velec);
713 /* Update vectorial force */
714 fix3 = _mm_macc_ps(dx33,fscal,fix3);
715 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
716 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
718 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
719 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
720 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
722 fjptrA = f+j_coord_offsetA;
723 fjptrB = f+j_coord_offsetB;
724 fjptrC = f+j_coord_offsetC;
725 fjptrD = f+j_coord_offsetD;
727 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
728 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
729 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
731 /* Inner loop uses 452 flops */
737 /* Get j neighbor index, and coordinate index */
738 jnrlistA = jjnr[jidx];
739 jnrlistB = jjnr[jidx+1];
740 jnrlistC = jjnr[jidx+2];
741 jnrlistD = jjnr[jidx+3];
742 /* Sign of each element will be negative for non-real atoms.
743 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
744 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
746 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
747 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
748 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
749 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
750 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
751 j_coord_offsetA = DIM*jnrA;
752 j_coord_offsetB = DIM*jnrB;
753 j_coord_offsetC = DIM*jnrC;
754 j_coord_offsetD = DIM*jnrD;
756 /* load j atom coordinates */
757 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
758 x+j_coord_offsetC,x+j_coord_offsetD,
759 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
760 &jy2,&jz2,&jx3,&jy3,&jz3);
762 /* Calculate displacement vector */
763 dx00 = _mm_sub_ps(ix0,jx0);
764 dy00 = _mm_sub_ps(iy0,jy0);
765 dz00 = _mm_sub_ps(iz0,jz0);
766 dx11 = _mm_sub_ps(ix1,jx1);
767 dy11 = _mm_sub_ps(iy1,jy1);
768 dz11 = _mm_sub_ps(iz1,jz1);
769 dx12 = _mm_sub_ps(ix1,jx2);
770 dy12 = _mm_sub_ps(iy1,jy2);
771 dz12 = _mm_sub_ps(iz1,jz2);
772 dx13 = _mm_sub_ps(ix1,jx3);
773 dy13 = _mm_sub_ps(iy1,jy3);
774 dz13 = _mm_sub_ps(iz1,jz3);
775 dx21 = _mm_sub_ps(ix2,jx1);
776 dy21 = _mm_sub_ps(iy2,jy1);
777 dz21 = _mm_sub_ps(iz2,jz1);
778 dx22 = _mm_sub_ps(ix2,jx2);
779 dy22 = _mm_sub_ps(iy2,jy2);
780 dz22 = _mm_sub_ps(iz2,jz2);
781 dx23 = _mm_sub_ps(ix2,jx3);
782 dy23 = _mm_sub_ps(iy2,jy3);
783 dz23 = _mm_sub_ps(iz2,jz3);
784 dx31 = _mm_sub_ps(ix3,jx1);
785 dy31 = _mm_sub_ps(iy3,jy1);
786 dz31 = _mm_sub_ps(iz3,jz1);
787 dx32 = _mm_sub_ps(ix3,jx2);
788 dy32 = _mm_sub_ps(iy3,jy2);
789 dz32 = _mm_sub_ps(iz3,jz2);
790 dx33 = _mm_sub_ps(ix3,jx3);
791 dy33 = _mm_sub_ps(iy3,jy3);
792 dz33 = _mm_sub_ps(iz3,jz3);
794 /* Calculate squared distance and things based on it */
795 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
796 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
797 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
798 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
799 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
800 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
801 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
802 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
803 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
804 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
806 rinv11 = gmx_mm_invsqrt_ps(rsq11);
807 rinv12 = gmx_mm_invsqrt_ps(rsq12);
808 rinv13 = gmx_mm_invsqrt_ps(rsq13);
809 rinv21 = gmx_mm_invsqrt_ps(rsq21);
810 rinv22 = gmx_mm_invsqrt_ps(rsq22);
811 rinv23 = gmx_mm_invsqrt_ps(rsq23);
812 rinv31 = gmx_mm_invsqrt_ps(rsq31);
813 rinv32 = gmx_mm_invsqrt_ps(rsq32);
814 rinv33 = gmx_mm_invsqrt_ps(rsq33);
816 rinvsq00 = gmx_mm_inv_ps(rsq00);
818 fjx0 = _mm_setzero_ps();
819 fjy0 = _mm_setzero_ps();
820 fjz0 = _mm_setzero_ps();
821 fjx1 = _mm_setzero_ps();
822 fjy1 = _mm_setzero_ps();
823 fjz1 = _mm_setzero_ps();
824 fjx2 = _mm_setzero_ps();
825 fjy2 = _mm_setzero_ps();
826 fjz2 = _mm_setzero_ps();
827 fjx3 = _mm_setzero_ps();
828 fjy3 = _mm_setzero_ps();
829 fjz3 = _mm_setzero_ps();
831 /**************************
832 * CALCULATE INTERACTIONS *
833 **************************/
835 /* LENNARD-JONES DISPERSION/REPULSION */
837 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
838 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
839 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
840 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
841 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
843 /* Update potential sum for this i atom from the interaction with this j atom. */
844 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
845 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
849 fscal = _mm_andnot_ps(dummy_mask,fscal);
851 /* Update vectorial force */
852 fix0 = _mm_macc_ps(dx00,fscal,fix0);
853 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
854 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
856 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
857 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
858 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
860 /**************************
861 * CALCULATE INTERACTIONS *
862 **************************/
864 r11 = _mm_mul_ps(rsq11,rinv11);
865 r11 = _mm_andnot_ps(dummy_mask,r11);
867 /* Calculate table index by multiplying r with table scale and truncate to integer */
868 rt = _mm_mul_ps(r11,vftabscale);
869 vfitab = _mm_cvttps_epi32(rt);
871 vfeps = _mm_frcz_ps(rt);
873 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
875 twovfeps = _mm_add_ps(vfeps,vfeps);
876 vfitab = _mm_slli_epi32(vfitab,2);
878 /* CUBIC SPLINE TABLE ELECTROSTATICS */
879 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
880 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
881 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
882 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
883 _MM_TRANSPOSE4_PS(Y,F,G,H);
884 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
885 VV = _mm_macc_ps(vfeps,Fp,Y);
886 velec = _mm_mul_ps(qq11,VV);
887 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
888 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
890 /* Update potential sum for this i atom from the interaction with this j atom. */
891 velec = _mm_andnot_ps(dummy_mask,velec);
892 velecsum = _mm_add_ps(velecsum,velec);
896 fscal = _mm_andnot_ps(dummy_mask,fscal);
898 /* Update vectorial force */
899 fix1 = _mm_macc_ps(dx11,fscal,fix1);
900 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
901 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
903 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
904 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
905 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
907 /**************************
908 * CALCULATE INTERACTIONS *
909 **************************/
911 r12 = _mm_mul_ps(rsq12,rinv12);
912 r12 = _mm_andnot_ps(dummy_mask,r12);
914 /* Calculate table index by multiplying r with table scale and truncate to integer */
915 rt = _mm_mul_ps(r12,vftabscale);
916 vfitab = _mm_cvttps_epi32(rt);
918 vfeps = _mm_frcz_ps(rt);
920 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
922 twovfeps = _mm_add_ps(vfeps,vfeps);
923 vfitab = _mm_slli_epi32(vfitab,2);
925 /* CUBIC SPLINE TABLE ELECTROSTATICS */
926 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
927 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
928 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
929 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
930 _MM_TRANSPOSE4_PS(Y,F,G,H);
931 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
932 VV = _mm_macc_ps(vfeps,Fp,Y);
933 velec = _mm_mul_ps(qq12,VV);
934 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
935 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
937 /* Update potential sum for this i atom from the interaction with this j atom. */
938 velec = _mm_andnot_ps(dummy_mask,velec);
939 velecsum = _mm_add_ps(velecsum,velec);
943 fscal = _mm_andnot_ps(dummy_mask,fscal);
945 /* Update vectorial force */
946 fix1 = _mm_macc_ps(dx12,fscal,fix1);
947 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
948 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
950 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
951 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
952 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
954 /**************************
955 * CALCULATE INTERACTIONS *
956 **************************/
958 r13 = _mm_mul_ps(rsq13,rinv13);
959 r13 = _mm_andnot_ps(dummy_mask,r13);
961 /* Calculate table index by multiplying r with table scale and truncate to integer */
962 rt = _mm_mul_ps(r13,vftabscale);
963 vfitab = _mm_cvttps_epi32(rt);
965 vfeps = _mm_frcz_ps(rt);
967 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
969 twovfeps = _mm_add_ps(vfeps,vfeps);
970 vfitab = _mm_slli_epi32(vfitab,2);
972 /* CUBIC SPLINE TABLE ELECTROSTATICS */
973 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
974 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
975 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
976 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
977 _MM_TRANSPOSE4_PS(Y,F,G,H);
978 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
979 VV = _mm_macc_ps(vfeps,Fp,Y);
980 velec = _mm_mul_ps(qq13,VV);
981 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
982 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
984 /* Update potential sum for this i atom from the interaction with this j atom. */
985 velec = _mm_andnot_ps(dummy_mask,velec);
986 velecsum = _mm_add_ps(velecsum,velec);
990 fscal = _mm_andnot_ps(dummy_mask,fscal);
992 /* Update vectorial force */
993 fix1 = _mm_macc_ps(dx13,fscal,fix1);
994 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
995 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
997 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
998 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
999 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1001 /**************************
1002 * CALCULATE INTERACTIONS *
1003 **************************/
1005 r21 = _mm_mul_ps(rsq21,rinv21);
1006 r21 = _mm_andnot_ps(dummy_mask,r21);
1008 /* Calculate table index by multiplying r with table scale and truncate to integer */
1009 rt = _mm_mul_ps(r21,vftabscale);
1010 vfitab = _mm_cvttps_epi32(rt);
1012 vfeps = _mm_frcz_ps(rt);
1014 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1016 twovfeps = _mm_add_ps(vfeps,vfeps);
1017 vfitab = _mm_slli_epi32(vfitab,2);
1019 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1020 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1021 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1022 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1023 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1024 _MM_TRANSPOSE4_PS(Y,F,G,H);
1025 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1026 VV = _mm_macc_ps(vfeps,Fp,Y);
1027 velec = _mm_mul_ps(qq21,VV);
1028 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1029 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1031 /* Update potential sum for this i atom from the interaction with this j atom. */
1032 velec = _mm_andnot_ps(dummy_mask,velec);
1033 velecsum = _mm_add_ps(velecsum,velec);
1037 fscal = _mm_andnot_ps(dummy_mask,fscal);
1039 /* Update vectorial force */
1040 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1041 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1042 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1044 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1045 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1046 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1048 /**************************
1049 * CALCULATE INTERACTIONS *
1050 **************************/
1052 r22 = _mm_mul_ps(rsq22,rinv22);
1053 r22 = _mm_andnot_ps(dummy_mask,r22);
1055 /* Calculate table index by multiplying r with table scale and truncate to integer */
1056 rt = _mm_mul_ps(r22,vftabscale);
1057 vfitab = _mm_cvttps_epi32(rt);
1059 vfeps = _mm_frcz_ps(rt);
1061 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1063 twovfeps = _mm_add_ps(vfeps,vfeps);
1064 vfitab = _mm_slli_epi32(vfitab,2);
1066 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1067 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1068 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1069 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1070 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1071 _MM_TRANSPOSE4_PS(Y,F,G,H);
1072 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1073 VV = _mm_macc_ps(vfeps,Fp,Y);
1074 velec = _mm_mul_ps(qq22,VV);
1075 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1076 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1078 /* Update potential sum for this i atom from the interaction with this j atom. */
1079 velec = _mm_andnot_ps(dummy_mask,velec);
1080 velecsum = _mm_add_ps(velecsum,velec);
1084 fscal = _mm_andnot_ps(dummy_mask,fscal);
1086 /* Update vectorial force */
1087 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1088 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1089 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1091 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1092 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1093 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1095 /**************************
1096 * CALCULATE INTERACTIONS *
1097 **************************/
1099 r23 = _mm_mul_ps(rsq23,rinv23);
1100 r23 = _mm_andnot_ps(dummy_mask,r23);
1102 /* Calculate table index by multiplying r with table scale and truncate to integer */
1103 rt = _mm_mul_ps(r23,vftabscale);
1104 vfitab = _mm_cvttps_epi32(rt);
1106 vfeps = _mm_frcz_ps(rt);
1108 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1110 twovfeps = _mm_add_ps(vfeps,vfeps);
1111 vfitab = _mm_slli_epi32(vfitab,2);
1113 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1114 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1115 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1116 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1117 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1118 _MM_TRANSPOSE4_PS(Y,F,G,H);
1119 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1120 VV = _mm_macc_ps(vfeps,Fp,Y);
1121 velec = _mm_mul_ps(qq23,VV);
1122 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1123 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
1125 /* Update potential sum for this i atom from the interaction with this j atom. */
1126 velec = _mm_andnot_ps(dummy_mask,velec);
1127 velecsum = _mm_add_ps(velecsum,velec);
1131 fscal = _mm_andnot_ps(dummy_mask,fscal);
1133 /* Update vectorial force */
1134 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1135 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1136 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1138 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1139 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1140 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1142 /**************************
1143 * CALCULATE INTERACTIONS *
1144 **************************/
1146 r31 = _mm_mul_ps(rsq31,rinv31);
1147 r31 = _mm_andnot_ps(dummy_mask,r31);
1149 /* Calculate table index by multiplying r with table scale and truncate to integer */
1150 rt = _mm_mul_ps(r31,vftabscale);
1151 vfitab = _mm_cvttps_epi32(rt);
1153 vfeps = _mm_frcz_ps(rt);
1155 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1157 twovfeps = _mm_add_ps(vfeps,vfeps);
1158 vfitab = _mm_slli_epi32(vfitab,2);
1160 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1161 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1162 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1163 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1164 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1165 _MM_TRANSPOSE4_PS(Y,F,G,H);
1166 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1167 VV = _mm_macc_ps(vfeps,Fp,Y);
1168 velec = _mm_mul_ps(qq31,VV);
1169 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1170 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
1172 /* Update potential sum for this i atom from the interaction with this j atom. */
1173 velec = _mm_andnot_ps(dummy_mask,velec);
1174 velecsum = _mm_add_ps(velecsum,velec);
1178 fscal = _mm_andnot_ps(dummy_mask,fscal);
1180 /* Update vectorial force */
1181 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1182 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1183 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1185 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1186 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1187 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1189 /**************************
1190 * CALCULATE INTERACTIONS *
1191 **************************/
1193 r32 = _mm_mul_ps(rsq32,rinv32);
1194 r32 = _mm_andnot_ps(dummy_mask,r32);
1196 /* Calculate table index by multiplying r with table scale and truncate to integer */
1197 rt = _mm_mul_ps(r32,vftabscale);
1198 vfitab = _mm_cvttps_epi32(rt);
1200 vfeps = _mm_frcz_ps(rt);
1202 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1204 twovfeps = _mm_add_ps(vfeps,vfeps);
1205 vfitab = _mm_slli_epi32(vfitab,2);
1207 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1208 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1209 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1210 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1211 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1212 _MM_TRANSPOSE4_PS(Y,F,G,H);
1213 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1214 VV = _mm_macc_ps(vfeps,Fp,Y);
1215 velec = _mm_mul_ps(qq32,VV);
1216 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1217 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
1219 /* Update potential sum for this i atom from the interaction with this j atom. */
1220 velec = _mm_andnot_ps(dummy_mask,velec);
1221 velecsum = _mm_add_ps(velecsum,velec);
1225 fscal = _mm_andnot_ps(dummy_mask,fscal);
1227 /* Update vectorial force */
1228 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1229 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1230 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1232 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1233 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1234 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1236 /**************************
1237 * CALCULATE INTERACTIONS *
1238 **************************/
1240 r33 = _mm_mul_ps(rsq33,rinv33);
1241 r33 = _mm_andnot_ps(dummy_mask,r33);
1243 /* Calculate table index by multiplying r with table scale and truncate to integer */
1244 rt = _mm_mul_ps(r33,vftabscale);
1245 vfitab = _mm_cvttps_epi32(rt);
1247 vfeps = _mm_frcz_ps(rt);
1249 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1251 twovfeps = _mm_add_ps(vfeps,vfeps);
1252 vfitab = _mm_slli_epi32(vfitab,2);
1254 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1255 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1256 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1257 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1258 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1259 _MM_TRANSPOSE4_PS(Y,F,G,H);
1260 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1261 VV = _mm_macc_ps(vfeps,Fp,Y);
1262 velec = _mm_mul_ps(qq33,VV);
1263 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1264 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
1266 /* Update potential sum for this i atom from the interaction with this j atom. */
1267 velec = _mm_andnot_ps(dummy_mask,velec);
1268 velecsum = _mm_add_ps(velecsum,velec);
1272 fscal = _mm_andnot_ps(dummy_mask,fscal);
1274 /* Update vectorial force */
1275 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1276 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1277 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1279 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1280 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1281 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1283 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1284 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1285 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1286 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1288 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1289 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1290 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1292 /* Inner loop uses 461 flops */
1295 /* End of innermost loop */
1297 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1298 f+i_coord_offset,fshift+i_shift_offset);
1301 /* Update potential energies */
1302 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1303 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1305 /* Increment number of inner iterations */
1306 inneriter += j_index_end - j_index_start;
1308 /* Outer loop uses 26 flops */
1311 /* Increment number of outer iterations */
1314 /* Update outer/inner flops */
1316 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*461);
1319 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_avx_128_fma_single
1320 * Electrostatics interaction: CubicSplineTable
1321 * VdW interaction: LennardJones
1322 * Geometry: Water4-Water4
1323 * Calculate force/pot: Force
1326 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_avx_128_fma_single
1327 (t_nblist * gmx_restrict nlist,
1328 rvec * gmx_restrict xx,
1329 rvec * gmx_restrict ff,
1330 t_forcerec * gmx_restrict fr,
1331 t_mdatoms * gmx_restrict mdatoms,
1332 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1333 t_nrnb * gmx_restrict nrnb)
1335 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1336 * just 0 for non-waters.
1337 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1338 * jnr indices corresponding to data put in the four positions in the SIMD register.
1340 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1341 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1342 int jnrA,jnrB,jnrC,jnrD;
1343 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1344 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1345 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1346 real rcutoff_scalar;
1347 real *shiftvec,*fshift,*x,*f;
1348 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1349 real scratch[4*DIM];
1350 __m128 fscal,rcutoff,rcutoff2,jidxall;
1352 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1354 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1356 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1358 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1359 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1360 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1361 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1362 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1363 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1364 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1365 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1366 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1367 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1368 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1369 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1370 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1371 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1372 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1373 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1374 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1375 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1376 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1377 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1380 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1383 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1384 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1386 __m128i ifour = _mm_set1_epi32(4);
1387 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1389 __m128 dummy_mask,cutoff_mask;
1390 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1391 __m128 one = _mm_set1_ps(1.0);
1392 __m128 two = _mm_set1_ps(2.0);
1398 jindex = nlist->jindex;
1400 shiftidx = nlist->shift;
1402 shiftvec = fr->shift_vec[0];
1403 fshift = fr->fshift[0];
1404 facel = _mm_set1_ps(fr->epsfac);
1405 charge = mdatoms->chargeA;
1406 nvdwtype = fr->ntype;
1407 vdwparam = fr->nbfp;
1408 vdwtype = mdatoms->typeA;
1410 vftab = kernel_data->table_elec->data;
1411 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
1413 /* Setup water-specific parameters */
1414 inr = nlist->iinr[0];
1415 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1416 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1417 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1418 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1420 jq1 = _mm_set1_ps(charge[inr+1]);
1421 jq2 = _mm_set1_ps(charge[inr+2]);
1422 jq3 = _mm_set1_ps(charge[inr+3]);
1423 vdwjidx0A = 2*vdwtype[inr+0];
1424 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1425 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1426 qq11 = _mm_mul_ps(iq1,jq1);
1427 qq12 = _mm_mul_ps(iq1,jq2);
1428 qq13 = _mm_mul_ps(iq1,jq3);
1429 qq21 = _mm_mul_ps(iq2,jq1);
1430 qq22 = _mm_mul_ps(iq2,jq2);
1431 qq23 = _mm_mul_ps(iq2,jq3);
1432 qq31 = _mm_mul_ps(iq3,jq1);
1433 qq32 = _mm_mul_ps(iq3,jq2);
1434 qq33 = _mm_mul_ps(iq3,jq3);
1436 /* Avoid stupid compiler warnings */
1437 jnrA = jnrB = jnrC = jnrD = 0;
1438 j_coord_offsetA = 0;
1439 j_coord_offsetB = 0;
1440 j_coord_offsetC = 0;
1441 j_coord_offsetD = 0;
1446 for(iidx=0;iidx<4*DIM;iidx++)
1448 scratch[iidx] = 0.0;
1451 /* Start outer loop over neighborlists */
1452 for(iidx=0; iidx<nri; iidx++)
1454 /* Load shift vector for this list */
1455 i_shift_offset = DIM*shiftidx[iidx];
1457 /* Load limits for loop over neighbors */
1458 j_index_start = jindex[iidx];
1459 j_index_end = jindex[iidx+1];
1461 /* Get outer coordinate index */
1463 i_coord_offset = DIM*inr;
1465 /* Load i particle coords and add shift vector */
1466 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1467 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1469 fix0 = _mm_setzero_ps();
1470 fiy0 = _mm_setzero_ps();
1471 fiz0 = _mm_setzero_ps();
1472 fix1 = _mm_setzero_ps();
1473 fiy1 = _mm_setzero_ps();
1474 fiz1 = _mm_setzero_ps();
1475 fix2 = _mm_setzero_ps();
1476 fiy2 = _mm_setzero_ps();
1477 fiz2 = _mm_setzero_ps();
1478 fix3 = _mm_setzero_ps();
1479 fiy3 = _mm_setzero_ps();
1480 fiz3 = _mm_setzero_ps();
1482 /* Start inner kernel loop */
1483 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1486 /* Get j neighbor index, and coordinate index */
1488 jnrB = jjnr[jidx+1];
1489 jnrC = jjnr[jidx+2];
1490 jnrD = jjnr[jidx+3];
1491 j_coord_offsetA = DIM*jnrA;
1492 j_coord_offsetB = DIM*jnrB;
1493 j_coord_offsetC = DIM*jnrC;
1494 j_coord_offsetD = DIM*jnrD;
1496 /* load j atom coordinates */
1497 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1498 x+j_coord_offsetC,x+j_coord_offsetD,
1499 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1500 &jy2,&jz2,&jx3,&jy3,&jz3);
1502 /* Calculate displacement vector */
1503 dx00 = _mm_sub_ps(ix0,jx0);
1504 dy00 = _mm_sub_ps(iy0,jy0);
1505 dz00 = _mm_sub_ps(iz0,jz0);
1506 dx11 = _mm_sub_ps(ix1,jx1);
1507 dy11 = _mm_sub_ps(iy1,jy1);
1508 dz11 = _mm_sub_ps(iz1,jz1);
1509 dx12 = _mm_sub_ps(ix1,jx2);
1510 dy12 = _mm_sub_ps(iy1,jy2);
1511 dz12 = _mm_sub_ps(iz1,jz2);
1512 dx13 = _mm_sub_ps(ix1,jx3);
1513 dy13 = _mm_sub_ps(iy1,jy3);
1514 dz13 = _mm_sub_ps(iz1,jz3);
1515 dx21 = _mm_sub_ps(ix2,jx1);
1516 dy21 = _mm_sub_ps(iy2,jy1);
1517 dz21 = _mm_sub_ps(iz2,jz1);
1518 dx22 = _mm_sub_ps(ix2,jx2);
1519 dy22 = _mm_sub_ps(iy2,jy2);
1520 dz22 = _mm_sub_ps(iz2,jz2);
1521 dx23 = _mm_sub_ps(ix2,jx3);
1522 dy23 = _mm_sub_ps(iy2,jy3);
1523 dz23 = _mm_sub_ps(iz2,jz3);
1524 dx31 = _mm_sub_ps(ix3,jx1);
1525 dy31 = _mm_sub_ps(iy3,jy1);
1526 dz31 = _mm_sub_ps(iz3,jz1);
1527 dx32 = _mm_sub_ps(ix3,jx2);
1528 dy32 = _mm_sub_ps(iy3,jy2);
1529 dz32 = _mm_sub_ps(iz3,jz2);
1530 dx33 = _mm_sub_ps(ix3,jx3);
1531 dy33 = _mm_sub_ps(iy3,jy3);
1532 dz33 = _mm_sub_ps(iz3,jz3);
1534 /* Calculate squared distance and things based on it */
1535 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1536 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1537 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1538 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1539 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1540 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1541 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1542 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1543 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1544 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1546 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1547 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1548 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1549 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1550 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1551 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1552 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1553 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1554 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1556 rinvsq00 = gmx_mm_inv_ps(rsq00);
1558 fjx0 = _mm_setzero_ps();
1559 fjy0 = _mm_setzero_ps();
1560 fjz0 = _mm_setzero_ps();
1561 fjx1 = _mm_setzero_ps();
1562 fjy1 = _mm_setzero_ps();
1563 fjz1 = _mm_setzero_ps();
1564 fjx2 = _mm_setzero_ps();
1565 fjy2 = _mm_setzero_ps();
1566 fjz2 = _mm_setzero_ps();
1567 fjx3 = _mm_setzero_ps();
1568 fjy3 = _mm_setzero_ps();
1569 fjz3 = _mm_setzero_ps();
1571 /**************************
1572 * CALCULATE INTERACTIONS *
1573 **************************/
1575 /* LENNARD-JONES DISPERSION/REPULSION */
1577 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1578 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1582 /* Update vectorial force */
1583 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1584 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1585 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1587 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1588 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1589 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1591 /**************************
1592 * CALCULATE INTERACTIONS *
1593 **************************/
1595 r11 = _mm_mul_ps(rsq11,rinv11);
1597 /* Calculate table index by multiplying r with table scale and truncate to integer */
1598 rt = _mm_mul_ps(r11,vftabscale);
1599 vfitab = _mm_cvttps_epi32(rt);
1601 vfeps = _mm_frcz_ps(rt);
1603 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1605 twovfeps = _mm_add_ps(vfeps,vfeps);
1606 vfitab = _mm_slli_epi32(vfitab,2);
1608 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1609 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1610 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1611 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1612 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1613 _MM_TRANSPOSE4_PS(Y,F,G,H);
1614 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1615 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1616 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1620 /* Update vectorial force */
1621 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1622 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1623 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1625 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1626 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1627 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1629 /**************************
1630 * CALCULATE INTERACTIONS *
1631 **************************/
1633 r12 = _mm_mul_ps(rsq12,rinv12);
1635 /* Calculate table index by multiplying r with table scale and truncate to integer */
1636 rt = _mm_mul_ps(r12,vftabscale);
1637 vfitab = _mm_cvttps_epi32(rt);
1639 vfeps = _mm_frcz_ps(rt);
1641 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1643 twovfeps = _mm_add_ps(vfeps,vfeps);
1644 vfitab = _mm_slli_epi32(vfitab,2);
1646 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1647 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1648 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1649 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1650 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1651 _MM_TRANSPOSE4_PS(Y,F,G,H);
1652 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1653 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1654 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1658 /* Update vectorial force */
1659 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1660 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1661 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1663 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1664 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1665 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1667 /**************************
1668 * CALCULATE INTERACTIONS *
1669 **************************/
1671 r13 = _mm_mul_ps(rsq13,rinv13);
1673 /* Calculate table index by multiplying r with table scale and truncate to integer */
1674 rt = _mm_mul_ps(r13,vftabscale);
1675 vfitab = _mm_cvttps_epi32(rt);
1677 vfeps = _mm_frcz_ps(rt);
1679 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1681 twovfeps = _mm_add_ps(vfeps,vfeps);
1682 vfitab = _mm_slli_epi32(vfitab,2);
1684 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1685 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1686 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1687 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1688 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1689 _MM_TRANSPOSE4_PS(Y,F,G,H);
1690 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1691 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1692 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
1696 /* Update vectorial force */
1697 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1698 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1699 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1701 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1702 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1703 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1705 /**************************
1706 * CALCULATE INTERACTIONS *
1707 **************************/
1709 r21 = _mm_mul_ps(rsq21,rinv21);
1711 /* Calculate table index by multiplying r with table scale and truncate to integer */
1712 rt = _mm_mul_ps(r21,vftabscale);
1713 vfitab = _mm_cvttps_epi32(rt);
1715 vfeps = _mm_frcz_ps(rt);
1717 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1719 twovfeps = _mm_add_ps(vfeps,vfeps);
1720 vfitab = _mm_slli_epi32(vfitab,2);
1722 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1723 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1724 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1725 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1726 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1727 _MM_TRANSPOSE4_PS(Y,F,G,H);
1728 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1729 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1730 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1734 /* Update vectorial force */
1735 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1736 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1737 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1739 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1740 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1741 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1743 /**************************
1744 * CALCULATE INTERACTIONS *
1745 **************************/
1747 r22 = _mm_mul_ps(rsq22,rinv22);
1749 /* Calculate table index by multiplying r with table scale and truncate to integer */
1750 rt = _mm_mul_ps(r22,vftabscale);
1751 vfitab = _mm_cvttps_epi32(rt);
1753 vfeps = _mm_frcz_ps(rt);
1755 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1757 twovfeps = _mm_add_ps(vfeps,vfeps);
1758 vfitab = _mm_slli_epi32(vfitab,2);
1760 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1761 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1762 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1763 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1764 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1765 _MM_TRANSPOSE4_PS(Y,F,G,H);
1766 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1767 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1768 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1772 /* Update vectorial force */
1773 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1774 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1775 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1777 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1778 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1779 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1781 /**************************
1782 * CALCULATE INTERACTIONS *
1783 **************************/
1785 r23 = _mm_mul_ps(rsq23,rinv23);
1787 /* Calculate table index by multiplying r with table scale and truncate to integer */
1788 rt = _mm_mul_ps(r23,vftabscale);
1789 vfitab = _mm_cvttps_epi32(rt);
1791 vfeps = _mm_frcz_ps(rt);
1793 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1795 twovfeps = _mm_add_ps(vfeps,vfeps);
1796 vfitab = _mm_slli_epi32(vfitab,2);
1798 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1799 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1800 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1801 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1802 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1803 _MM_TRANSPOSE4_PS(Y,F,G,H);
1804 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1805 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1806 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
1810 /* Update vectorial force */
1811 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1812 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1813 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1815 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1816 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1817 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1819 /**************************
1820 * CALCULATE INTERACTIONS *
1821 **************************/
1823 r31 = _mm_mul_ps(rsq31,rinv31);
1825 /* Calculate table index by multiplying r with table scale and truncate to integer */
1826 rt = _mm_mul_ps(r31,vftabscale);
1827 vfitab = _mm_cvttps_epi32(rt);
1829 vfeps = _mm_frcz_ps(rt);
1831 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1833 twovfeps = _mm_add_ps(vfeps,vfeps);
1834 vfitab = _mm_slli_epi32(vfitab,2);
1836 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1837 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1838 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1839 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1840 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1841 _MM_TRANSPOSE4_PS(Y,F,G,H);
1842 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1843 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1844 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
1848 /* Update vectorial force */
1849 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1850 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1851 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1853 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1854 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1855 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1857 /**************************
1858 * CALCULATE INTERACTIONS *
1859 **************************/
1861 r32 = _mm_mul_ps(rsq32,rinv32);
1863 /* Calculate table index by multiplying r with table scale and truncate to integer */
1864 rt = _mm_mul_ps(r32,vftabscale);
1865 vfitab = _mm_cvttps_epi32(rt);
1867 vfeps = _mm_frcz_ps(rt);
1869 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1871 twovfeps = _mm_add_ps(vfeps,vfeps);
1872 vfitab = _mm_slli_epi32(vfitab,2);
1874 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1875 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1876 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1877 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1878 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1879 _MM_TRANSPOSE4_PS(Y,F,G,H);
1880 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1881 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1882 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
1886 /* Update vectorial force */
1887 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1888 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1889 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1891 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1892 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1893 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1895 /**************************
1896 * CALCULATE INTERACTIONS *
1897 **************************/
1899 r33 = _mm_mul_ps(rsq33,rinv33);
1901 /* Calculate table index by multiplying r with table scale and truncate to integer */
1902 rt = _mm_mul_ps(r33,vftabscale);
1903 vfitab = _mm_cvttps_epi32(rt);
1905 vfeps = _mm_frcz_ps(rt);
1907 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1909 twovfeps = _mm_add_ps(vfeps,vfeps);
1910 vfitab = _mm_slli_epi32(vfitab,2);
1912 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1913 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1914 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1915 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1916 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1917 _MM_TRANSPOSE4_PS(Y,F,G,H);
1918 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1919 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1920 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
1924 /* Update vectorial force */
1925 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1926 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1927 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1929 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1930 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1931 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1933 fjptrA = f+j_coord_offsetA;
1934 fjptrB = f+j_coord_offsetB;
1935 fjptrC = f+j_coord_offsetC;
1936 fjptrD = f+j_coord_offsetD;
1938 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1939 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1940 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1942 /* Inner loop uses 411 flops */
1945 if(jidx<j_index_end)
1948 /* Get j neighbor index, and coordinate index */
1949 jnrlistA = jjnr[jidx];
1950 jnrlistB = jjnr[jidx+1];
1951 jnrlistC = jjnr[jidx+2];
1952 jnrlistD = jjnr[jidx+3];
1953 /* Sign of each element will be negative for non-real atoms.
1954 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1955 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1957 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1958 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1959 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1960 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1961 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1962 j_coord_offsetA = DIM*jnrA;
1963 j_coord_offsetB = DIM*jnrB;
1964 j_coord_offsetC = DIM*jnrC;
1965 j_coord_offsetD = DIM*jnrD;
1967 /* load j atom coordinates */
1968 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1969 x+j_coord_offsetC,x+j_coord_offsetD,
1970 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1971 &jy2,&jz2,&jx3,&jy3,&jz3);
1973 /* Calculate displacement vector */
1974 dx00 = _mm_sub_ps(ix0,jx0);
1975 dy00 = _mm_sub_ps(iy0,jy0);
1976 dz00 = _mm_sub_ps(iz0,jz0);
1977 dx11 = _mm_sub_ps(ix1,jx1);
1978 dy11 = _mm_sub_ps(iy1,jy1);
1979 dz11 = _mm_sub_ps(iz1,jz1);
1980 dx12 = _mm_sub_ps(ix1,jx2);
1981 dy12 = _mm_sub_ps(iy1,jy2);
1982 dz12 = _mm_sub_ps(iz1,jz2);
1983 dx13 = _mm_sub_ps(ix1,jx3);
1984 dy13 = _mm_sub_ps(iy1,jy3);
1985 dz13 = _mm_sub_ps(iz1,jz3);
1986 dx21 = _mm_sub_ps(ix2,jx1);
1987 dy21 = _mm_sub_ps(iy2,jy1);
1988 dz21 = _mm_sub_ps(iz2,jz1);
1989 dx22 = _mm_sub_ps(ix2,jx2);
1990 dy22 = _mm_sub_ps(iy2,jy2);
1991 dz22 = _mm_sub_ps(iz2,jz2);
1992 dx23 = _mm_sub_ps(ix2,jx3);
1993 dy23 = _mm_sub_ps(iy2,jy3);
1994 dz23 = _mm_sub_ps(iz2,jz3);
1995 dx31 = _mm_sub_ps(ix3,jx1);
1996 dy31 = _mm_sub_ps(iy3,jy1);
1997 dz31 = _mm_sub_ps(iz3,jz1);
1998 dx32 = _mm_sub_ps(ix3,jx2);
1999 dy32 = _mm_sub_ps(iy3,jy2);
2000 dz32 = _mm_sub_ps(iz3,jz2);
2001 dx33 = _mm_sub_ps(ix3,jx3);
2002 dy33 = _mm_sub_ps(iy3,jy3);
2003 dz33 = _mm_sub_ps(iz3,jz3);
2005 /* Calculate squared distance and things based on it */
2006 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2007 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2008 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2009 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2010 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2011 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2012 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2013 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2014 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2015 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2017 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2018 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2019 rinv13 = gmx_mm_invsqrt_ps(rsq13);
2020 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2021 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2022 rinv23 = gmx_mm_invsqrt_ps(rsq23);
2023 rinv31 = gmx_mm_invsqrt_ps(rsq31);
2024 rinv32 = gmx_mm_invsqrt_ps(rsq32);
2025 rinv33 = gmx_mm_invsqrt_ps(rsq33);
2027 rinvsq00 = gmx_mm_inv_ps(rsq00);
2029 fjx0 = _mm_setzero_ps();
2030 fjy0 = _mm_setzero_ps();
2031 fjz0 = _mm_setzero_ps();
2032 fjx1 = _mm_setzero_ps();
2033 fjy1 = _mm_setzero_ps();
2034 fjz1 = _mm_setzero_ps();
2035 fjx2 = _mm_setzero_ps();
2036 fjy2 = _mm_setzero_ps();
2037 fjz2 = _mm_setzero_ps();
2038 fjx3 = _mm_setzero_ps();
2039 fjy3 = _mm_setzero_ps();
2040 fjz3 = _mm_setzero_ps();
2042 /**************************
2043 * CALCULATE INTERACTIONS *
2044 **************************/
2046 /* LENNARD-JONES DISPERSION/REPULSION */
2048 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2049 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
2053 fscal = _mm_andnot_ps(dummy_mask,fscal);
2055 /* Update vectorial force */
2056 fix0 = _mm_macc_ps(dx00,fscal,fix0);
2057 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
2058 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
2060 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
2061 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
2062 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
2064 /**************************
2065 * CALCULATE INTERACTIONS *
2066 **************************/
2068 r11 = _mm_mul_ps(rsq11,rinv11);
2069 r11 = _mm_andnot_ps(dummy_mask,r11);
2071 /* Calculate table index by multiplying r with table scale and truncate to integer */
2072 rt = _mm_mul_ps(r11,vftabscale);
2073 vfitab = _mm_cvttps_epi32(rt);
2075 vfeps = _mm_frcz_ps(rt);
2077 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2079 twovfeps = _mm_add_ps(vfeps,vfeps);
2080 vfitab = _mm_slli_epi32(vfitab,2);
2082 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2083 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2084 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2085 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2086 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2087 _MM_TRANSPOSE4_PS(Y,F,G,H);
2088 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2089 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2090 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
2094 fscal = _mm_andnot_ps(dummy_mask,fscal);
2096 /* Update vectorial force */
2097 fix1 = _mm_macc_ps(dx11,fscal,fix1);
2098 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
2099 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
2101 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
2102 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
2103 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
2105 /**************************
2106 * CALCULATE INTERACTIONS *
2107 **************************/
2109 r12 = _mm_mul_ps(rsq12,rinv12);
2110 r12 = _mm_andnot_ps(dummy_mask,r12);
2112 /* Calculate table index by multiplying r with table scale and truncate to integer */
2113 rt = _mm_mul_ps(r12,vftabscale);
2114 vfitab = _mm_cvttps_epi32(rt);
2116 vfeps = _mm_frcz_ps(rt);
2118 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2120 twovfeps = _mm_add_ps(vfeps,vfeps);
2121 vfitab = _mm_slli_epi32(vfitab,2);
2123 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2124 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2125 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2126 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2127 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2128 _MM_TRANSPOSE4_PS(Y,F,G,H);
2129 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2130 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2131 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
2135 fscal = _mm_andnot_ps(dummy_mask,fscal);
2137 /* Update vectorial force */
2138 fix1 = _mm_macc_ps(dx12,fscal,fix1);
2139 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
2140 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
2142 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
2143 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
2144 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
2146 /**************************
2147 * CALCULATE INTERACTIONS *
2148 **************************/
2150 r13 = _mm_mul_ps(rsq13,rinv13);
2151 r13 = _mm_andnot_ps(dummy_mask,r13);
2153 /* Calculate table index by multiplying r with table scale and truncate to integer */
2154 rt = _mm_mul_ps(r13,vftabscale);
2155 vfitab = _mm_cvttps_epi32(rt);
2157 vfeps = _mm_frcz_ps(rt);
2159 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2161 twovfeps = _mm_add_ps(vfeps,vfeps);
2162 vfitab = _mm_slli_epi32(vfitab,2);
2164 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2165 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2166 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2167 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2168 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2169 _MM_TRANSPOSE4_PS(Y,F,G,H);
2170 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2171 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2172 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
2176 fscal = _mm_andnot_ps(dummy_mask,fscal);
2178 /* Update vectorial force */
2179 fix1 = _mm_macc_ps(dx13,fscal,fix1);
2180 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
2181 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
2183 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
2184 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
2185 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
2187 /**************************
2188 * CALCULATE INTERACTIONS *
2189 **************************/
2191 r21 = _mm_mul_ps(rsq21,rinv21);
2192 r21 = _mm_andnot_ps(dummy_mask,r21);
2194 /* Calculate table index by multiplying r with table scale and truncate to integer */
2195 rt = _mm_mul_ps(r21,vftabscale);
2196 vfitab = _mm_cvttps_epi32(rt);
2198 vfeps = _mm_frcz_ps(rt);
2200 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2202 twovfeps = _mm_add_ps(vfeps,vfeps);
2203 vfitab = _mm_slli_epi32(vfitab,2);
2205 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2206 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2207 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2208 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2209 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2210 _MM_TRANSPOSE4_PS(Y,F,G,H);
2211 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2212 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2213 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
2217 fscal = _mm_andnot_ps(dummy_mask,fscal);
2219 /* Update vectorial force */
2220 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2221 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2222 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2224 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2225 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2226 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2228 /**************************
2229 * CALCULATE INTERACTIONS *
2230 **************************/
2232 r22 = _mm_mul_ps(rsq22,rinv22);
2233 r22 = _mm_andnot_ps(dummy_mask,r22);
2235 /* Calculate table index by multiplying r with table scale and truncate to integer */
2236 rt = _mm_mul_ps(r22,vftabscale);
2237 vfitab = _mm_cvttps_epi32(rt);
2239 vfeps = _mm_frcz_ps(rt);
2241 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2243 twovfeps = _mm_add_ps(vfeps,vfeps);
2244 vfitab = _mm_slli_epi32(vfitab,2);
2246 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2247 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2248 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2249 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2250 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2251 _MM_TRANSPOSE4_PS(Y,F,G,H);
2252 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2253 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2254 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
2258 fscal = _mm_andnot_ps(dummy_mask,fscal);
2260 /* Update vectorial force */
2261 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2262 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2263 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2265 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2266 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2267 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2269 /**************************
2270 * CALCULATE INTERACTIONS *
2271 **************************/
2273 r23 = _mm_mul_ps(rsq23,rinv23);
2274 r23 = _mm_andnot_ps(dummy_mask,r23);
2276 /* Calculate table index by multiplying r with table scale and truncate to integer */
2277 rt = _mm_mul_ps(r23,vftabscale);
2278 vfitab = _mm_cvttps_epi32(rt);
2280 vfeps = _mm_frcz_ps(rt);
2282 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2284 twovfeps = _mm_add_ps(vfeps,vfeps);
2285 vfitab = _mm_slli_epi32(vfitab,2);
2287 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2288 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2289 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2290 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2291 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2292 _MM_TRANSPOSE4_PS(Y,F,G,H);
2293 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2294 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2295 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
2299 fscal = _mm_andnot_ps(dummy_mask,fscal);
2301 /* Update vectorial force */
2302 fix2 = _mm_macc_ps(dx23,fscal,fix2);
2303 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
2304 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
2306 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
2307 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
2308 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
2310 /**************************
2311 * CALCULATE INTERACTIONS *
2312 **************************/
2314 r31 = _mm_mul_ps(rsq31,rinv31);
2315 r31 = _mm_andnot_ps(dummy_mask,r31);
2317 /* Calculate table index by multiplying r with table scale and truncate to integer */
2318 rt = _mm_mul_ps(r31,vftabscale);
2319 vfitab = _mm_cvttps_epi32(rt);
2321 vfeps = _mm_frcz_ps(rt);
2323 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2325 twovfeps = _mm_add_ps(vfeps,vfeps);
2326 vfitab = _mm_slli_epi32(vfitab,2);
2328 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2329 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2330 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2331 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2332 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2333 _MM_TRANSPOSE4_PS(Y,F,G,H);
2334 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2335 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2336 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
2340 fscal = _mm_andnot_ps(dummy_mask,fscal);
2342 /* Update vectorial force */
2343 fix3 = _mm_macc_ps(dx31,fscal,fix3);
2344 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
2345 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
2347 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
2348 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
2349 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
2351 /**************************
2352 * CALCULATE INTERACTIONS *
2353 **************************/
2355 r32 = _mm_mul_ps(rsq32,rinv32);
2356 r32 = _mm_andnot_ps(dummy_mask,r32);
2358 /* Calculate table index by multiplying r with table scale and truncate to integer */
2359 rt = _mm_mul_ps(r32,vftabscale);
2360 vfitab = _mm_cvttps_epi32(rt);
2362 vfeps = _mm_frcz_ps(rt);
2364 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2366 twovfeps = _mm_add_ps(vfeps,vfeps);
2367 vfitab = _mm_slli_epi32(vfitab,2);
2369 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2370 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2371 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2372 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2373 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2374 _MM_TRANSPOSE4_PS(Y,F,G,H);
2375 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2376 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2377 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
2381 fscal = _mm_andnot_ps(dummy_mask,fscal);
2383 /* Update vectorial force */
2384 fix3 = _mm_macc_ps(dx32,fscal,fix3);
2385 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
2386 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2388 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2389 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2390 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2392 /**************************
2393 * CALCULATE INTERACTIONS *
2394 **************************/
2396 r33 = _mm_mul_ps(rsq33,rinv33);
2397 r33 = _mm_andnot_ps(dummy_mask,r33);
2399 /* Calculate table index by multiplying r with table scale and truncate to integer */
2400 rt = _mm_mul_ps(r33,vftabscale);
2401 vfitab = _mm_cvttps_epi32(rt);
2403 vfeps = _mm_frcz_ps(rt);
2405 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2407 twovfeps = _mm_add_ps(vfeps,vfeps);
2408 vfitab = _mm_slli_epi32(vfitab,2);
2410 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2411 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2412 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2413 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2414 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2415 _MM_TRANSPOSE4_PS(Y,F,G,H);
2416 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2417 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2418 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
2422 fscal = _mm_andnot_ps(dummy_mask,fscal);
2424 /* Update vectorial force */
2425 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2426 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2427 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2429 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2430 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2431 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2433 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2434 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2435 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2436 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2438 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2439 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2440 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2442 /* Inner loop uses 420 flops */
2445 /* End of innermost loop */
2447 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2448 f+i_coord_offset,fshift+i_shift_offset);
2450 /* Increment number of inner iterations */
2451 inneriter += j_index_end - j_index_start;
2453 /* Outer loop uses 24 flops */
2456 /* Increment number of outer iterations */
2459 /* Update outer/inner flops */
2461 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*420);