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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
46 #include "gromacs/math/vec.h"
49 #include "gromacs/simd/math_x86_sse2_single.h"
50 #include "kernelutil_x86_sse2_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_VF_sse2_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_VF_sse2_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 SSE, 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 tx,ty,tz,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,vftabscale,Y,F,G,H,Heps,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 krf = _mm_set1_ps(fr->ic->k_rf);
141 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
142 crf = _mm_set1_ps(fr->ic->c_rf);
143 nvdwtype = fr->ntype;
145 vdwtype = mdatoms->typeA;
147 vftab = kernel_data->table_vdw->data;
148 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
150 /* Setup water-specific parameters */
151 inr = nlist->iinr[0];
152 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
153 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
154 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
155 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
157 jq1 = _mm_set1_ps(charge[inr+1]);
158 jq2 = _mm_set1_ps(charge[inr+2]);
159 jq3 = _mm_set1_ps(charge[inr+3]);
160 vdwjidx0A = 2*vdwtype[inr+0];
161 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
162 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
163 qq11 = _mm_mul_ps(iq1,jq1);
164 qq12 = _mm_mul_ps(iq1,jq2);
165 qq13 = _mm_mul_ps(iq1,jq3);
166 qq21 = _mm_mul_ps(iq2,jq1);
167 qq22 = _mm_mul_ps(iq2,jq2);
168 qq23 = _mm_mul_ps(iq2,jq3);
169 qq31 = _mm_mul_ps(iq3,jq1);
170 qq32 = _mm_mul_ps(iq3,jq2);
171 qq33 = _mm_mul_ps(iq3,jq3);
173 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
174 rcutoff_scalar = fr->rcoulomb;
175 rcutoff = _mm_set1_ps(rcutoff_scalar);
176 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
178 /* Avoid stupid compiler warnings */
179 jnrA = jnrB = jnrC = jnrD = 0;
188 for(iidx=0;iidx<4*DIM;iidx++)
193 /* Start outer loop over neighborlists */
194 for(iidx=0; iidx<nri; iidx++)
196 /* Load shift vector for this list */
197 i_shift_offset = DIM*shiftidx[iidx];
199 /* Load limits for loop over neighbors */
200 j_index_start = jindex[iidx];
201 j_index_end = jindex[iidx+1];
203 /* Get outer coordinate index */
205 i_coord_offset = DIM*inr;
207 /* Load i particle coords and add shift vector */
208 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
209 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
211 fix0 = _mm_setzero_ps();
212 fiy0 = _mm_setzero_ps();
213 fiz0 = _mm_setzero_ps();
214 fix1 = _mm_setzero_ps();
215 fiy1 = _mm_setzero_ps();
216 fiz1 = _mm_setzero_ps();
217 fix2 = _mm_setzero_ps();
218 fiy2 = _mm_setzero_ps();
219 fiz2 = _mm_setzero_ps();
220 fix3 = _mm_setzero_ps();
221 fiy3 = _mm_setzero_ps();
222 fiz3 = _mm_setzero_ps();
224 /* Reset potential sums */
225 velecsum = _mm_setzero_ps();
226 vvdwsum = _mm_setzero_ps();
228 /* Start inner kernel loop */
229 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
232 /* Get j neighbor index, and coordinate index */
237 j_coord_offsetA = DIM*jnrA;
238 j_coord_offsetB = DIM*jnrB;
239 j_coord_offsetC = DIM*jnrC;
240 j_coord_offsetD = DIM*jnrD;
242 /* load j atom coordinates */
243 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
244 x+j_coord_offsetC,x+j_coord_offsetD,
245 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
246 &jy2,&jz2,&jx3,&jy3,&jz3);
248 /* Calculate displacement vector */
249 dx00 = _mm_sub_ps(ix0,jx0);
250 dy00 = _mm_sub_ps(iy0,jy0);
251 dz00 = _mm_sub_ps(iz0,jz0);
252 dx11 = _mm_sub_ps(ix1,jx1);
253 dy11 = _mm_sub_ps(iy1,jy1);
254 dz11 = _mm_sub_ps(iz1,jz1);
255 dx12 = _mm_sub_ps(ix1,jx2);
256 dy12 = _mm_sub_ps(iy1,jy2);
257 dz12 = _mm_sub_ps(iz1,jz2);
258 dx13 = _mm_sub_ps(ix1,jx3);
259 dy13 = _mm_sub_ps(iy1,jy3);
260 dz13 = _mm_sub_ps(iz1,jz3);
261 dx21 = _mm_sub_ps(ix2,jx1);
262 dy21 = _mm_sub_ps(iy2,jy1);
263 dz21 = _mm_sub_ps(iz2,jz1);
264 dx22 = _mm_sub_ps(ix2,jx2);
265 dy22 = _mm_sub_ps(iy2,jy2);
266 dz22 = _mm_sub_ps(iz2,jz2);
267 dx23 = _mm_sub_ps(ix2,jx3);
268 dy23 = _mm_sub_ps(iy2,jy3);
269 dz23 = _mm_sub_ps(iz2,jz3);
270 dx31 = _mm_sub_ps(ix3,jx1);
271 dy31 = _mm_sub_ps(iy3,jy1);
272 dz31 = _mm_sub_ps(iz3,jz1);
273 dx32 = _mm_sub_ps(ix3,jx2);
274 dy32 = _mm_sub_ps(iy3,jy2);
275 dz32 = _mm_sub_ps(iz3,jz2);
276 dx33 = _mm_sub_ps(ix3,jx3);
277 dy33 = _mm_sub_ps(iy3,jy3);
278 dz33 = _mm_sub_ps(iz3,jz3);
280 /* Calculate squared distance and things based on it */
281 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
282 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
283 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
284 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
285 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
286 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
287 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
288 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
289 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
290 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
292 rinv00 = gmx_mm_invsqrt_ps(rsq00);
293 rinv11 = gmx_mm_invsqrt_ps(rsq11);
294 rinv12 = gmx_mm_invsqrt_ps(rsq12);
295 rinv13 = gmx_mm_invsqrt_ps(rsq13);
296 rinv21 = gmx_mm_invsqrt_ps(rsq21);
297 rinv22 = gmx_mm_invsqrt_ps(rsq22);
298 rinv23 = gmx_mm_invsqrt_ps(rsq23);
299 rinv31 = gmx_mm_invsqrt_ps(rsq31);
300 rinv32 = gmx_mm_invsqrt_ps(rsq32);
301 rinv33 = gmx_mm_invsqrt_ps(rsq33);
303 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
304 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
305 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
306 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
307 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
308 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
309 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
310 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
311 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
313 fjx0 = _mm_setzero_ps();
314 fjy0 = _mm_setzero_ps();
315 fjz0 = _mm_setzero_ps();
316 fjx1 = _mm_setzero_ps();
317 fjy1 = _mm_setzero_ps();
318 fjz1 = _mm_setzero_ps();
319 fjx2 = _mm_setzero_ps();
320 fjy2 = _mm_setzero_ps();
321 fjz2 = _mm_setzero_ps();
322 fjx3 = _mm_setzero_ps();
323 fjy3 = _mm_setzero_ps();
324 fjz3 = _mm_setzero_ps();
326 /**************************
327 * CALCULATE INTERACTIONS *
328 **************************/
330 if (gmx_mm_any_lt(rsq00,rcutoff2))
333 r00 = _mm_mul_ps(rsq00,rinv00);
335 /* Calculate table index by multiplying r with table scale and truncate to integer */
336 rt = _mm_mul_ps(r00,vftabscale);
337 vfitab = _mm_cvttps_epi32(rt);
338 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
339 vfitab = _mm_slli_epi32(vfitab,3);
341 /* CUBIC SPLINE TABLE DISPERSION */
342 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
343 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
344 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
345 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
346 _MM_TRANSPOSE4_PS(Y,F,G,H);
347 Heps = _mm_mul_ps(vfeps,H);
348 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
349 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
350 vvdw6 = _mm_mul_ps(c6_00,VV);
351 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
352 fvdw6 = _mm_mul_ps(c6_00,FF);
354 /* CUBIC SPLINE TABLE REPULSION */
355 vfitab = _mm_add_epi32(vfitab,ifour);
356 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
357 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
358 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
359 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
360 _MM_TRANSPOSE4_PS(Y,F,G,H);
361 Heps = _mm_mul_ps(vfeps,H);
362 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
363 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
364 vvdw12 = _mm_mul_ps(c12_00,VV);
365 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
366 fvdw12 = _mm_mul_ps(c12_00,FF);
367 vvdw = _mm_add_ps(vvdw12,vvdw6);
368 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
370 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
372 /* Update potential sum for this i atom from the interaction with this j atom. */
373 vvdw = _mm_and_ps(vvdw,cutoff_mask);
374 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
378 fscal = _mm_and_ps(fscal,cutoff_mask);
380 /* Calculate temporary vectorial force */
381 tx = _mm_mul_ps(fscal,dx00);
382 ty = _mm_mul_ps(fscal,dy00);
383 tz = _mm_mul_ps(fscal,dz00);
385 /* Update vectorial force */
386 fix0 = _mm_add_ps(fix0,tx);
387 fiy0 = _mm_add_ps(fiy0,ty);
388 fiz0 = _mm_add_ps(fiz0,tz);
390 fjx0 = _mm_add_ps(fjx0,tx);
391 fjy0 = _mm_add_ps(fjy0,ty);
392 fjz0 = _mm_add_ps(fjz0,tz);
396 /**************************
397 * CALCULATE INTERACTIONS *
398 **************************/
400 if (gmx_mm_any_lt(rsq11,rcutoff2))
403 /* REACTION-FIELD ELECTROSTATICS */
404 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
405 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
407 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
409 /* Update potential sum for this i atom from the interaction with this j atom. */
410 velec = _mm_and_ps(velec,cutoff_mask);
411 velecsum = _mm_add_ps(velecsum,velec);
415 fscal = _mm_and_ps(fscal,cutoff_mask);
417 /* Calculate temporary vectorial force */
418 tx = _mm_mul_ps(fscal,dx11);
419 ty = _mm_mul_ps(fscal,dy11);
420 tz = _mm_mul_ps(fscal,dz11);
422 /* Update vectorial force */
423 fix1 = _mm_add_ps(fix1,tx);
424 fiy1 = _mm_add_ps(fiy1,ty);
425 fiz1 = _mm_add_ps(fiz1,tz);
427 fjx1 = _mm_add_ps(fjx1,tx);
428 fjy1 = _mm_add_ps(fjy1,ty);
429 fjz1 = _mm_add_ps(fjz1,tz);
433 /**************************
434 * CALCULATE INTERACTIONS *
435 **************************/
437 if (gmx_mm_any_lt(rsq12,rcutoff2))
440 /* REACTION-FIELD ELECTROSTATICS */
441 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
442 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
444 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
446 /* Update potential sum for this i atom from the interaction with this j atom. */
447 velec = _mm_and_ps(velec,cutoff_mask);
448 velecsum = _mm_add_ps(velecsum,velec);
452 fscal = _mm_and_ps(fscal,cutoff_mask);
454 /* Calculate temporary vectorial force */
455 tx = _mm_mul_ps(fscal,dx12);
456 ty = _mm_mul_ps(fscal,dy12);
457 tz = _mm_mul_ps(fscal,dz12);
459 /* Update vectorial force */
460 fix1 = _mm_add_ps(fix1,tx);
461 fiy1 = _mm_add_ps(fiy1,ty);
462 fiz1 = _mm_add_ps(fiz1,tz);
464 fjx2 = _mm_add_ps(fjx2,tx);
465 fjy2 = _mm_add_ps(fjy2,ty);
466 fjz2 = _mm_add_ps(fjz2,tz);
470 /**************************
471 * CALCULATE INTERACTIONS *
472 **************************/
474 if (gmx_mm_any_lt(rsq13,rcutoff2))
477 /* REACTION-FIELD ELECTROSTATICS */
478 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
479 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
481 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
483 /* Update potential sum for this i atom from the interaction with this j atom. */
484 velec = _mm_and_ps(velec,cutoff_mask);
485 velecsum = _mm_add_ps(velecsum,velec);
489 fscal = _mm_and_ps(fscal,cutoff_mask);
491 /* Calculate temporary vectorial force */
492 tx = _mm_mul_ps(fscal,dx13);
493 ty = _mm_mul_ps(fscal,dy13);
494 tz = _mm_mul_ps(fscal,dz13);
496 /* Update vectorial force */
497 fix1 = _mm_add_ps(fix1,tx);
498 fiy1 = _mm_add_ps(fiy1,ty);
499 fiz1 = _mm_add_ps(fiz1,tz);
501 fjx3 = _mm_add_ps(fjx3,tx);
502 fjy3 = _mm_add_ps(fjy3,ty);
503 fjz3 = _mm_add_ps(fjz3,tz);
507 /**************************
508 * CALCULATE INTERACTIONS *
509 **************************/
511 if (gmx_mm_any_lt(rsq21,rcutoff2))
514 /* REACTION-FIELD ELECTROSTATICS */
515 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
516 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
518 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
520 /* Update potential sum for this i atom from the interaction with this j atom. */
521 velec = _mm_and_ps(velec,cutoff_mask);
522 velecsum = _mm_add_ps(velecsum,velec);
526 fscal = _mm_and_ps(fscal,cutoff_mask);
528 /* Calculate temporary vectorial force */
529 tx = _mm_mul_ps(fscal,dx21);
530 ty = _mm_mul_ps(fscal,dy21);
531 tz = _mm_mul_ps(fscal,dz21);
533 /* Update vectorial force */
534 fix2 = _mm_add_ps(fix2,tx);
535 fiy2 = _mm_add_ps(fiy2,ty);
536 fiz2 = _mm_add_ps(fiz2,tz);
538 fjx1 = _mm_add_ps(fjx1,tx);
539 fjy1 = _mm_add_ps(fjy1,ty);
540 fjz1 = _mm_add_ps(fjz1,tz);
544 /**************************
545 * CALCULATE INTERACTIONS *
546 **************************/
548 if (gmx_mm_any_lt(rsq22,rcutoff2))
551 /* REACTION-FIELD ELECTROSTATICS */
552 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
553 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
555 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
557 /* Update potential sum for this i atom from the interaction with this j atom. */
558 velec = _mm_and_ps(velec,cutoff_mask);
559 velecsum = _mm_add_ps(velecsum,velec);
563 fscal = _mm_and_ps(fscal,cutoff_mask);
565 /* Calculate temporary vectorial force */
566 tx = _mm_mul_ps(fscal,dx22);
567 ty = _mm_mul_ps(fscal,dy22);
568 tz = _mm_mul_ps(fscal,dz22);
570 /* Update vectorial force */
571 fix2 = _mm_add_ps(fix2,tx);
572 fiy2 = _mm_add_ps(fiy2,ty);
573 fiz2 = _mm_add_ps(fiz2,tz);
575 fjx2 = _mm_add_ps(fjx2,tx);
576 fjy2 = _mm_add_ps(fjy2,ty);
577 fjz2 = _mm_add_ps(fjz2,tz);
581 /**************************
582 * CALCULATE INTERACTIONS *
583 **************************/
585 if (gmx_mm_any_lt(rsq23,rcutoff2))
588 /* REACTION-FIELD ELECTROSTATICS */
589 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
590 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
592 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
594 /* Update potential sum for this i atom from the interaction with this j atom. */
595 velec = _mm_and_ps(velec,cutoff_mask);
596 velecsum = _mm_add_ps(velecsum,velec);
600 fscal = _mm_and_ps(fscal,cutoff_mask);
602 /* Calculate temporary vectorial force */
603 tx = _mm_mul_ps(fscal,dx23);
604 ty = _mm_mul_ps(fscal,dy23);
605 tz = _mm_mul_ps(fscal,dz23);
607 /* Update vectorial force */
608 fix2 = _mm_add_ps(fix2,tx);
609 fiy2 = _mm_add_ps(fiy2,ty);
610 fiz2 = _mm_add_ps(fiz2,tz);
612 fjx3 = _mm_add_ps(fjx3,tx);
613 fjy3 = _mm_add_ps(fjy3,ty);
614 fjz3 = _mm_add_ps(fjz3,tz);
618 /**************************
619 * CALCULATE INTERACTIONS *
620 **************************/
622 if (gmx_mm_any_lt(rsq31,rcutoff2))
625 /* REACTION-FIELD ELECTROSTATICS */
626 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
627 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
629 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
631 /* Update potential sum for this i atom from the interaction with this j atom. */
632 velec = _mm_and_ps(velec,cutoff_mask);
633 velecsum = _mm_add_ps(velecsum,velec);
637 fscal = _mm_and_ps(fscal,cutoff_mask);
639 /* Calculate temporary vectorial force */
640 tx = _mm_mul_ps(fscal,dx31);
641 ty = _mm_mul_ps(fscal,dy31);
642 tz = _mm_mul_ps(fscal,dz31);
644 /* Update vectorial force */
645 fix3 = _mm_add_ps(fix3,tx);
646 fiy3 = _mm_add_ps(fiy3,ty);
647 fiz3 = _mm_add_ps(fiz3,tz);
649 fjx1 = _mm_add_ps(fjx1,tx);
650 fjy1 = _mm_add_ps(fjy1,ty);
651 fjz1 = _mm_add_ps(fjz1,tz);
655 /**************************
656 * CALCULATE INTERACTIONS *
657 **************************/
659 if (gmx_mm_any_lt(rsq32,rcutoff2))
662 /* REACTION-FIELD ELECTROSTATICS */
663 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
664 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
666 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
668 /* Update potential sum for this i atom from the interaction with this j atom. */
669 velec = _mm_and_ps(velec,cutoff_mask);
670 velecsum = _mm_add_ps(velecsum,velec);
674 fscal = _mm_and_ps(fscal,cutoff_mask);
676 /* Calculate temporary vectorial force */
677 tx = _mm_mul_ps(fscal,dx32);
678 ty = _mm_mul_ps(fscal,dy32);
679 tz = _mm_mul_ps(fscal,dz32);
681 /* Update vectorial force */
682 fix3 = _mm_add_ps(fix3,tx);
683 fiy3 = _mm_add_ps(fiy3,ty);
684 fiz3 = _mm_add_ps(fiz3,tz);
686 fjx2 = _mm_add_ps(fjx2,tx);
687 fjy2 = _mm_add_ps(fjy2,ty);
688 fjz2 = _mm_add_ps(fjz2,tz);
692 /**************************
693 * CALCULATE INTERACTIONS *
694 **************************/
696 if (gmx_mm_any_lt(rsq33,rcutoff2))
699 /* REACTION-FIELD ELECTROSTATICS */
700 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
701 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
703 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
705 /* Update potential sum for this i atom from the interaction with this j atom. */
706 velec = _mm_and_ps(velec,cutoff_mask);
707 velecsum = _mm_add_ps(velecsum,velec);
711 fscal = _mm_and_ps(fscal,cutoff_mask);
713 /* Calculate temporary vectorial force */
714 tx = _mm_mul_ps(fscal,dx33);
715 ty = _mm_mul_ps(fscal,dy33);
716 tz = _mm_mul_ps(fscal,dz33);
718 /* Update vectorial force */
719 fix3 = _mm_add_ps(fix3,tx);
720 fiy3 = _mm_add_ps(fiy3,ty);
721 fiz3 = _mm_add_ps(fiz3,tz);
723 fjx3 = _mm_add_ps(fjx3,tx);
724 fjy3 = _mm_add_ps(fjy3,ty);
725 fjz3 = _mm_add_ps(fjz3,tz);
729 fjptrA = f+j_coord_offsetA;
730 fjptrB = f+j_coord_offsetB;
731 fjptrC = f+j_coord_offsetC;
732 fjptrD = f+j_coord_offsetD;
734 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
735 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
736 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
738 /* Inner loop uses 387 flops */
744 /* Get j neighbor index, and coordinate index */
745 jnrlistA = jjnr[jidx];
746 jnrlistB = jjnr[jidx+1];
747 jnrlistC = jjnr[jidx+2];
748 jnrlistD = jjnr[jidx+3];
749 /* Sign of each element will be negative for non-real atoms.
750 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
751 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
753 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
754 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
755 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
756 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
757 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
758 j_coord_offsetA = DIM*jnrA;
759 j_coord_offsetB = DIM*jnrB;
760 j_coord_offsetC = DIM*jnrC;
761 j_coord_offsetD = DIM*jnrD;
763 /* load j atom coordinates */
764 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
765 x+j_coord_offsetC,x+j_coord_offsetD,
766 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
767 &jy2,&jz2,&jx3,&jy3,&jz3);
769 /* Calculate displacement vector */
770 dx00 = _mm_sub_ps(ix0,jx0);
771 dy00 = _mm_sub_ps(iy0,jy0);
772 dz00 = _mm_sub_ps(iz0,jz0);
773 dx11 = _mm_sub_ps(ix1,jx1);
774 dy11 = _mm_sub_ps(iy1,jy1);
775 dz11 = _mm_sub_ps(iz1,jz1);
776 dx12 = _mm_sub_ps(ix1,jx2);
777 dy12 = _mm_sub_ps(iy1,jy2);
778 dz12 = _mm_sub_ps(iz1,jz2);
779 dx13 = _mm_sub_ps(ix1,jx3);
780 dy13 = _mm_sub_ps(iy1,jy3);
781 dz13 = _mm_sub_ps(iz1,jz3);
782 dx21 = _mm_sub_ps(ix2,jx1);
783 dy21 = _mm_sub_ps(iy2,jy1);
784 dz21 = _mm_sub_ps(iz2,jz1);
785 dx22 = _mm_sub_ps(ix2,jx2);
786 dy22 = _mm_sub_ps(iy2,jy2);
787 dz22 = _mm_sub_ps(iz2,jz2);
788 dx23 = _mm_sub_ps(ix2,jx3);
789 dy23 = _mm_sub_ps(iy2,jy3);
790 dz23 = _mm_sub_ps(iz2,jz3);
791 dx31 = _mm_sub_ps(ix3,jx1);
792 dy31 = _mm_sub_ps(iy3,jy1);
793 dz31 = _mm_sub_ps(iz3,jz1);
794 dx32 = _mm_sub_ps(ix3,jx2);
795 dy32 = _mm_sub_ps(iy3,jy2);
796 dz32 = _mm_sub_ps(iz3,jz2);
797 dx33 = _mm_sub_ps(ix3,jx3);
798 dy33 = _mm_sub_ps(iy3,jy3);
799 dz33 = _mm_sub_ps(iz3,jz3);
801 /* Calculate squared distance and things based on it */
802 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
803 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
804 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
805 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
806 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
807 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
808 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
809 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
810 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
811 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
813 rinv00 = gmx_mm_invsqrt_ps(rsq00);
814 rinv11 = gmx_mm_invsqrt_ps(rsq11);
815 rinv12 = gmx_mm_invsqrt_ps(rsq12);
816 rinv13 = gmx_mm_invsqrt_ps(rsq13);
817 rinv21 = gmx_mm_invsqrt_ps(rsq21);
818 rinv22 = gmx_mm_invsqrt_ps(rsq22);
819 rinv23 = gmx_mm_invsqrt_ps(rsq23);
820 rinv31 = gmx_mm_invsqrt_ps(rsq31);
821 rinv32 = gmx_mm_invsqrt_ps(rsq32);
822 rinv33 = gmx_mm_invsqrt_ps(rsq33);
824 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
825 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
826 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
827 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
828 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
829 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
830 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
831 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
832 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
834 fjx0 = _mm_setzero_ps();
835 fjy0 = _mm_setzero_ps();
836 fjz0 = _mm_setzero_ps();
837 fjx1 = _mm_setzero_ps();
838 fjy1 = _mm_setzero_ps();
839 fjz1 = _mm_setzero_ps();
840 fjx2 = _mm_setzero_ps();
841 fjy2 = _mm_setzero_ps();
842 fjz2 = _mm_setzero_ps();
843 fjx3 = _mm_setzero_ps();
844 fjy3 = _mm_setzero_ps();
845 fjz3 = _mm_setzero_ps();
847 /**************************
848 * CALCULATE INTERACTIONS *
849 **************************/
851 if (gmx_mm_any_lt(rsq00,rcutoff2))
854 r00 = _mm_mul_ps(rsq00,rinv00);
855 r00 = _mm_andnot_ps(dummy_mask,r00);
857 /* Calculate table index by multiplying r with table scale and truncate to integer */
858 rt = _mm_mul_ps(r00,vftabscale);
859 vfitab = _mm_cvttps_epi32(rt);
860 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
861 vfitab = _mm_slli_epi32(vfitab,3);
863 /* CUBIC SPLINE TABLE DISPERSION */
864 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
865 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
866 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
867 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
868 _MM_TRANSPOSE4_PS(Y,F,G,H);
869 Heps = _mm_mul_ps(vfeps,H);
870 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
871 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
872 vvdw6 = _mm_mul_ps(c6_00,VV);
873 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
874 fvdw6 = _mm_mul_ps(c6_00,FF);
876 /* CUBIC SPLINE TABLE REPULSION */
877 vfitab = _mm_add_epi32(vfitab,ifour);
878 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
879 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
880 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
881 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
882 _MM_TRANSPOSE4_PS(Y,F,G,H);
883 Heps = _mm_mul_ps(vfeps,H);
884 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
885 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
886 vvdw12 = _mm_mul_ps(c12_00,VV);
887 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
888 fvdw12 = _mm_mul_ps(c12_00,FF);
889 vvdw = _mm_add_ps(vvdw12,vvdw6);
890 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
892 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
894 /* Update potential sum for this i atom from the interaction with this j atom. */
895 vvdw = _mm_and_ps(vvdw,cutoff_mask);
896 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
897 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
901 fscal = _mm_and_ps(fscal,cutoff_mask);
903 fscal = _mm_andnot_ps(dummy_mask,fscal);
905 /* Calculate temporary vectorial force */
906 tx = _mm_mul_ps(fscal,dx00);
907 ty = _mm_mul_ps(fscal,dy00);
908 tz = _mm_mul_ps(fscal,dz00);
910 /* Update vectorial force */
911 fix0 = _mm_add_ps(fix0,tx);
912 fiy0 = _mm_add_ps(fiy0,ty);
913 fiz0 = _mm_add_ps(fiz0,tz);
915 fjx0 = _mm_add_ps(fjx0,tx);
916 fjy0 = _mm_add_ps(fjy0,ty);
917 fjz0 = _mm_add_ps(fjz0,tz);
921 /**************************
922 * CALCULATE INTERACTIONS *
923 **************************/
925 if (gmx_mm_any_lt(rsq11,rcutoff2))
928 /* REACTION-FIELD ELECTROSTATICS */
929 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
930 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
932 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
934 /* Update potential sum for this i atom from the interaction with this j atom. */
935 velec = _mm_and_ps(velec,cutoff_mask);
936 velec = _mm_andnot_ps(dummy_mask,velec);
937 velecsum = _mm_add_ps(velecsum,velec);
941 fscal = _mm_and_ps(fscal,cutoff_mask);
943 fscal = _mm_andnot_ps(dummy_mask,fscal);
945 /* Calculate temporary vectorial force */
946 tx = _mm_mul_ps(fscal,dx11);
947 ty = _mm_mul_ps(fscal,dy11);
948 tz = _mm_mul_ps(fscal,dz11);
950 /* Update vectorial force */
951 fix1 = _mm_add_ps(fix1,tx);
952 fiy1 = _mm_add_ps(fiy1,ty);
953 fiz1 = _mm_add_ps(fiz1,tz);
955 fjx1 = _mm_add_ps(fjx1,tx);
956 fjy1 = _mm_add_ps(fjy1,ty);
957 fjz1 = _mm_add_ps(fjz1,tz);
961 /**************************
962 * CALCULATE INTERACTIONS *
963 **************************/
965 if (gmx_mm_any_lt(rsq12,rcutoff2))
968 /* REACTION-FIELD ELECTROSTATICS */
969 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
970 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
972 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
974 /* Update potential sum for this i atom from the interaction with this j atom. */
975 velec = _mm_and_ps(velec,cutoff_mask);
976 velec = _mm_andnot_ps(dummy_mask,velec);
977 velecsum = _mm_add_ps(velecsum,velec);
981 fscal = _mm_and_ps(fscal,cutoff_mask);
983 fscal = _mm_andnot_ps(dummy_mask,fscal);
985 /* Calculate temporary vectorial force */
986 tx = _mm_mul_ps(fscal,dx12);
987 ty = _mm_mul_ps(fscal,dy12);
988 tz = _mm_mul_ps(fscal,dz12);
990 /* Update vectorial force */
991 fix1 = _mm_add_ps(fix1,tx);
992 fiy1 = _mm_add_ps(fiy1,ty);
993 fiz1 = _mm_add_ps(fiz1,tz);
995 fjx2 = _mm_add_ps(fjx2,tx);
996 fjy2 = _mm_add_ps(fjy2,ty);
997 fjz2 = _mm_add_ps(fjz2,tz);
1001 /**************************
1002 * CALCULATE INTERACTIONS *
1003 **************************/
1005 if (gmx_mm_any_lt(rsq13,rcutoff2))
1008 /* REACTION-FIELD ELECTROSTATICS */
1009 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
1010 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1012 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1014 /* Update potential sum for this i atom from the interaction with this j atom. */
1015 velec = _mm_and_ps(velec,cutoff_mask);
1016 velec = _mm_andnot_ps(dummy_mask,velec);
1017 velecsum = _mm_add_ps(velecsum,velec);
1021 fscal = _mm_and_ps(fscal,cutoff_mask);
1023 fscal = _mm_andnot_ps(dummy_mask,fscal);
1025 /* Calculate temporary vectorial force */
1026 tx = _mm_mul_ps(fscal,dx13);
1027 ty = _mm_mul_ps(fscal,dy13);
1028 tz = _mm_mul_ps(fscal,dz13);
1030 /* Update vectorial force */
1031 fix1 = _mm_add_ps(fix1,tx);
1032 fiy1 = _mm_add_ps(fiy1,ty);
1033 fiz1 = _mm_add_ps(fiz1,tz);
1035 fjx3 = _mm_add_ps(fjx3,tx);
1036 fjy3 = _mm_add_ps(fjy3,ty);
1037 fjz3 = _mm_add_ps(fjz3,tz);
1041 /**************************
1042 * CALCULATE INTERACTIONS *
1043 **************************/
1045 if (gmx_mm_any_lt(rsq21,rcutoff2))
1048 /* REACTION-FIELD ELECTROSTATICS */
1049 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
1050 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1052 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1054 /* Update potential sum for this i atom from the interaction with this j atom. */
1055 velec = _mm_and_ps(velec,cutoff_mask);
1056 velec = _mm_andnot_ps(dummy_mask,velec);
1057 velecsum = _mm_add_ps(velecsum,velec);
1061 fscal = _mm_and_ps(fscal,cutoff_mask);
1063 fscal = _mm_andnot_ps(dummy_mask,fscal);
1065 /* Calculate temporary vectorial force */
1066 tx = _mm_mul_ps(fscal,dx21);
1067 ty = _mm_mul_ps(fscal,dy21);
1068 tz = _mm_mul_ps(fscal,dz21);
1070 /* Update vectorial force */
1071 fix2 = _mm_add_ps(fix2,tx);
1072 fiy2 = _mm_add_ps(fiy2,ty);
1073 fiz2 = _mm_add_ps(fiz2,tz);
1075 fjx1 = _mm_add_ps(fjx1,tx);
1076 fjy1 = _mm_add_ps(fjy1,ty);
1077 fjz1 = _mm_add_ps(fjz1,tz);
1081 /**************************
1082 * CALCULATE INTERACTIONS *
1083 **************************/
1085 if (gmx_mm_any_lt(rsq22,rcutoff2))
1088 /* REACTION-FIELD ELECTROSTATICS */
1089 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
1090 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1092 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1094 /* Update potential sum for this i atom from the interaction with this j atom. */
1095 velec = _mm_and_ps(velec,cutoff_mask);
1096 velec = _mm_andnot_ps(dummy_mask,velec);
1097 velecsum = _mm_add_ps(velecsum,velec);
1101 fscal = _mm_and_ps(fscal,cutoff_mask);
1103 fscal = _mm_andnot_ps(dummy_mask,fscal);
1105 /* Calculate temporary vectorial force */
1106 tx = _mm_mul_ps(fscal,dx22);
1107 ty = _mm_mul_ps(fscal,dy22);
1108 tz = _mm_mul_ps(fscal,dz22);
1110 /* Update vectorial force */
1111 fix2 = _mm_add_ps(fix2,tx);
1112 fiy2 = _mm_add_ps(fiy2,ty);
1113 fiz2 = _mm_add_ps(fiz2,tz);
1115 fjx2 = _mm_add_ps(fjx2,tx);
1116 fjy2 = _mm_add_ps(fjy2,ty);
1117 fjz2 = _mm_add_ps(fjz2,tz);
1121 /**************************
1122 * CALCULATE INTERACTIONS *
1123 **************************/
1125 if (gmx_mm_any_lt(rsq23,rcutoff2))
1128 /* REACTION-FIELD ELECTROSTATICS */
1129 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
1130 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1132 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1134 /* Update potential sum for this i atom from the interaction with this j atom. */
1135 velec = _mm_and_ps(velec,cutoff_mask);
1136 velec = _mm_andnot_ps(dummy_mask,velec);
1137 velecsum = _mm_add_ps(velecsum,velec);
1141 fscal = _mm_and_ps(fscal,cutoff_mask);
1143 fscal = _mm_andnot_ps(dummy_mask,fscal);
1145 /* Calculate temporary vectorial force */
1146 tx = _mm_mul_ps(fscal,dx23);
1147 ty = _mm_mul_ps(fscal,dy23);
1148 tz = _mm_mul_ps(fscal,dz23);
1150 /* Update vectorial force */
1151 fix2 = _mm_add_ps(fix2,tx);
1152 fiy2 = _mm_add_ps(fiy2,ty);
1153 fiz2 = _mm_add_ps(fiz2,tz);
1155 fjx3 = _mm_add_ps(fjx3,tx);
1156 fjy3 = _mm_add_ps(fjy3,ty);
1157 fjz3 = _mm_add_ps(fjz3,tz);
1161 /**************************
1162 * CALCULATE INTERACTIONS *
1163 **************************/
1165 if (gmx_mm_any_lt(rsq31,rcutoff2))
1168 /* REACTION-FIELD ELECTROSTATICS */
1169 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
1170 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1172 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1174 /* Update potential sum for this i atom from the interaction with this j atom. */
1175 velec = _mm_and_ps(velec,cutoff_mask);
1176 velec = _mm_andnot_ps(dummy_mask,velec);
1177 velecsum = _mm_add_ps(velecsum,velec);
1181 fscal = _mm_and_ps(fscal,cutoff_mask);
1183 fscal = _mm_andnot_ps(dummy_mask,fscal);
1185 /* Calculate temporary vectorial force */
1186 tx = _mm_mul_ps(fscal,dx31);
1187 ty = _mm_mul_ps(fscal,dy31);
1188 tz = _mm_mul_ps(fscal,dz31);
1190 /* Update vectorial force */
1191 fix3 = _mm_add_ps(fix3,tx);
1192 fiy3 = _mm_add_ps(fiy3,ty);
1193 fiz3 = _mm_add_ps(fiz3,tz);
1195 fjx1 = _mm_add_ps(fjx1,tx);
1196 fjy1 = _mm_add_ps(fjy1,ty);
1197 fjz1 = _mm_add_ps(fjz1,tz);
1201 /**************************
1202 * CALCULATE INTERACTIONS *
1203 **************************/
1205 if (gmx_mm_any_lt(rsq32,rcutoff2))
1208 /* REACTION-FIELD ELECTROSTATICS */
1209 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
1210 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1212 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1214 /* Update potential sum for this i atom from the interaction with this j atom. */
1215 velec = _mm_and_ps(velec,cutoff_mask);
1216 velec = _mm_andnot_ps(dummy_mask,velec);
1217 velecsum = _mm_add_ps(velecsum,velec);
1221 fscal = _mm_and_ps(fscal,cutoff_mask);
1223 fscal = _mm_andnot_ps(dummy_mask,fscal);
1225 /* Calculate temporary vectorial force */
1226 tx = _mm_mul_ps(fscal,dx32);
1227 ty = _mm_mul_ps(fscal,dy32);
1228 tz = _mm_mul_ps(fscal,dz32);
1230 /* Update vectorial force */
1231 fix3 = _mm_add_ps(fix3,tx);
1232 fiy3 = _mm_add_ps(fiy3,ty);
1233 fiz3 = _mm_add_ps(fiz3,tz);
1235 fjx2 = _mm_add_ps(fjx2,tx);
1236 fjy2 = _mm_add_ps(fjy2,ty);
1237 fjz2 = _mm_add_ps(fjz2,tz);
1241 /**************************
1242 * CALCULATE INTERACTIONS *
1243 **************************/
1245 if (gmx_mm_any_lt(rsq33,rcutoff2))
1248 /* REACTION-FIELD ELECTROSTATICS */
1249 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
1250 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1252 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1254 /* Update potential sum for this i atom from the interaction with this j atom. */
1255 velec = _mm_and_ps(velec,cutoff_mask);
1256 velec = _mm_andnot_ps(dummy_mask,velec);
1257 velecsum = _mm_add_ps(velecsum,velec);
1261 fscal = _mm_and_ps(fscal,cutoff_mask);
1263 fscal = _mm_andnot_ps(dummy_mask,fscal);
1265 /* Calculate temporary vectorial force */
1266 tx = _mm_mul_ps(fscal,dx33);
1267 ty = _mm_mul_ps(fscal,dy33);
1268 tz = _mm_mul_ps(fscal,dz33);
1270 /* Update vectorial force */
1271 fix3 = _mm_add_ps(fix3,tx);
1272 fiy3 = _mm_add_ps(fiy3,ty);
1273 fiz3 = _mm_add_ps(fiz3,tz);
1275 fjx3 = _mm_add_ps(fjx3,tx);
1276 fjy3 = _mm_add_ps(fjy3,ty);
1277 fjz3 = _mm_add_ps(fjz3,tz);
1281 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1282 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1283 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1284 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1286 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1287 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1288 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1290 /* Inner loop uses 388 flops */
1293 /* End of innermost loop */
1295 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1296 f+i_coord_offset,fshift+i_shift_offset);
1299 /* Update potential energies */
1300 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1301 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1303 /* Increment number of inner iterations */
1304 inneriter += j_index_end - j_index_start;
1306 /* Outer loop uses 26 flops */
1309 /* Increment number of outer iterations */
1312 /* Update outer/inner flops */
1314 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*388);
1317 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_sse2_single
1318 * Electrostatics interaction: ReactionField
1319 * VdW interaction: CubicSplineTable
1320 * Geometry: Water4-Water4
1321 * Calculate force/pot: Force
1324 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_sse2_single
1325 (t_nblist * gmx_restrict nlist,
1326 rvec * gmx_restrict xx,
1327 rvec * gmx_restrict ff,
1328 t_forcerec * gmx_restrict fr,
1329 t_mdatoms * gmx_restrict mdatoms,
1330 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1331 t_nrnb * gmx_restrict nrnb)
1333 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1334 * just 0 for non-waters.
1335 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1336 * jnr indices corresponding to data put in the four positions in the SIMD register.
1338 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1339 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1340 int jnrA,jnrB,jnrC,jnrD;
1341 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1342 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1343 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1344 real rcutoff_scalar;
1345 real *shiftvec,*fshift,*x,*f;
1346 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1347 real scratch[4*DIM];
1348 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1350 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1352 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1354 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1356 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1357 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1358 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1359 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1360 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1361 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1362 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1363 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1364 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1365 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1366 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1367 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1368 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1369 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1370 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1371 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1372 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1373 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1374 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1375 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1378 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1381 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1382 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1384 __m128i ifour = _mm_set1_epi32(4);
1385 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1387 __m128 dummy_mask,cutoff_mask;
1388 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1389 __m128 one = _mm_set1_ps(1.0);
1390 __m128 two = _mm_set1_ps(2.0);
1396 jindex = nlist->jindex;
1398 shiftidx = nlist->shift;
1400 shiftvec = fr->shift_vec[0];
1401 fshift = fr->fshift[0];
1402 facel = _mm_set1_ps(fr->epsfac);
1403 charge = mdatoms->chargeA;
1404 krf = _mm_set1_ps(fr->ic->k_rf);
1405 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1406 crf = _mm_set1_ps(fr->ic->c_rf);
1407 nvdwtype = fr->ntype;
1408 vdwparam = fr->nbfp;
1409 vdwtype = mdatoms->typeA;
1411 vftab = kernel_data->table_vdw->data;
1412 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1414 /* Setup water-specific parameters */
1415 inr = nlist->iinr[0];
1416 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1417 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1418 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1419 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1421 jq1 = _mm_set1_ps(charge[inr+1]);
1422 jq2 = _mm_set1_ps(charge[inr+2]);
1423 jq3 = _mm_set1_ps(charge[inr+3]);
1424 vdwjidx0A = 2*vdwtype[inr+0];
1425 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1426 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1427 qq11 = _mm_mul_ps(iq1,jq1);
1428 qq12 = _mm_mul_ps(iq1,jq2);
1429 qq13 = _mm_mul_ps(iq1,jq3);
1430 qq21 = _mm_mul_ps(iq2,jq1);
1431 qq22 = _mm_mul_ps(iq2,jq2);
1432 qq23 = _mm_mul_ps(iq2,jq3);
1433 qq31 = _mm_mul_ps(iq3,jq1);
1434 qq32 = _mm_mul_ps(iq3,jq2);
1435 qq33 = _mm_mul_ps(iq3,jq3);
1437 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1438 rcutoff_scalar = fr->rcoulomb;
1439 rcutoff = _mm_set1_ps(rcutoff_scalar);
1440 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1442 /* Avoid stupid compiler warnings */
1443 jnrA = jnrB = jnrC = jnrD = 0;
1444 j_coord_offsetA = 0;
1445 j_coord_offsetB = 0;
1446 j_coord_offsetC = 0;
1447 j_coord_offsetD = 0;
1452 for(iidx=0;iidx<4*DIM;iidx++)
1454 scratch[iidx] = 0.0;
1457 /* Start outer loop over neighborlists */
1458 for(iidx=0; iidx<nri; iidx++)
1460 /* Load shift vector for this list */
1461 i_shift_offset = DIM*shiftidx[iidx];
1463 /* Load limits for loop over neighbors */
1464 j_index_start = jindex[iidx];
1465 j_index_end = jindex[iidx+1];
1467 /* Get outer coordinate index */
1469 i_coord_offset = DIM*inr;
1471 /* Load i particle coords and add shift vector */
1472 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1473 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1475 fix0 = _mm_setzero_ps();
1476 fiy0 = _mm_setzero_ps();
1477 fiz0 = _mm_setzero_ps();
1478 fix1 = _mm_setzero_ps();
1479 fiy1 = _mm_setzero_ps();
1480 fiz1 = _mm_setzero_ps();
1481 fix2 = _mm_setzero_ps();
1482 fiy2 = _mm_setzero_ps();
1483 fiz2 = _mm_setzero_ps();
1484 fix3 = _mm_setzero_ps();
1485 fiy3 = _mm_setzero_ps();
1486 fiz3 = _mm_setzero_ps();
1488 /* Start inner kernel loop */
1489 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1492 /* Get j neighbor index, and coordinate index */
1494 jnrB = jjnr[jidx+1];
1495 jnrC = jjnr[jidx+2];
1496 jnrD = jjnr[jidx+3];
1497 j_coord_offsetA = DIM*jnrA;
1498 j_coord_offsetB = DIM*jnrB;
1499 j_coord_offsetC = DIM*jnrC;
1500 j_coord_offsetD = DIM*jnrD;
1502 /* load j atom coordinates */
1503 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1504 x+j_coord_offsetC,x+j_coord_offsetD,
1505 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1506 &jy2,&jz2,&jx3,&jy3,&jz3);
1508 /* Calculate displacement vector */
1509 dx00 = _mm_sub_ps(ix0,jx0);
1510 dy00 = _mm_sub_ps(iy0,jy0);
1511 dz00 = _mm_sub_ps(iz0,jz0);
1512 dx11 = _mm_sub_ps(ix1,jx1);
1513 dy11 = _mm_sub_ps(iy1,jy1);
1514 dz11 = _mm_sub_ps(iz1,jz1);
1515 dx12 = _mm_sub_ps(ix1,jx2);
1516 dy12 = _mm_sub_ps(iy1,jy2);
1517 dz12 = _mm_sub_ps(iz1,jz2);
1518 dx13 = _mm_sub_ps(ix1,jx3);
1519 dy13 = _mm_sub_ps(iy1,jy3);
1520 dz13 = _mm_sub_ps(iz1,jz3);
1521 dx21 = _mm_sub_ps(ix2,jx1);
1522 dy21 = _mm_sub_ps(iy2,jy1);
1523 dz21 = _mm_sub_ps(iz2,jz1);
1524 dx22 = _mm_sub_ps(ix2,jx2);
1525 dy22 = _mm_sub_ps(iy2,jy2);
1526 dz22 = _mm_sub_ps(iz2,jz2);
1527 dx23 = _mm_sub_ps(ix2,jx3);
1528 dy23 = _mm_sub_ps(iy2,jy3);
1529 dz23 = _mm_sub_ps(iz2,jz3);
1530 dx31 = _mm_sub_ps(ix3,jx1);
1531 dy31 = _mm_sub_ps(iy3,jy1);
1532 dz31 = _mm_sub_ps(iz3,jz1);
1533 dx32 = _mm_sub_ps(ix3,jx2);
1534 dy32 = _mm_sub_ps(iy3,jy2);
1535 dz32 = _mm_sub_ps(iz3,jz2);
1536 dx33 = _mm_sub_ps(ix3,jx3);
1537 dy33 = _mm_sub_ps(iy3,jy3);
1538 dz33 = _mm_sub_ps(iz3,jz3);
1540 /* Calculate squared distance and things based on it */
1541 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1542 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1543 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1544 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1545 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1546 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1547 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1548 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1549 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1550 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1552 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1553 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1554 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1555 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1556 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1557 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1558 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1559 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1560 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1561 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1563 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1564 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1565 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1566 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1567 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1568 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1569 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1570 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1571 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1573 fjx0 = _mm_setzero_ps();
1574 fjy0 = _mm_setzero_ps();
1575 fjz0 = _mm_setzero_ps();
1576 fjx1 = _mm_setzero_ps();
1577 fjy1 = _mm_setzero_ps();
1578 fjz1 = _mm_setzero_ps();
1579 fjx2 = _mm_setzero_ps();
1580 fjy2 = _mm_setzero_ps();
1581 fjz2 = _mm_setzero_ps();
1582 fjx3 = _mm_setzero_ps();
1583 fjy3 = _mm_setzero_ps();
1584 fjz3 = _mm_setzero_ps();
1586 /**************************
1587 * CALCULATE INTERACTIONS *
1588 **************************/
1590 if (gmx_mm_any_lt(rsq00,rcutoff2))
1593 r00 = _mm_mul_ps(rsq00,rinv00);
1595 /* Calculate table index by multiplying r with table scale and truncate to integer */
1596 rt = _mm_mul_ps(r00,vftabscale);
1597 vfitab = _mm_cvttps_epi32(rt);
1598 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1599 vfitab = _mm_slli_epi32(vfitab,3);
1601 /* CUBIC SPLINE TABLE DISPERSION */
1602 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1603 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1604 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1605 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1606 _MM_TRANSPOSE4_PS(Y,F,G,H);
1607 Heps = _mm_mul_ps(vfeps,H);
1608 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1609 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1610 fvdw6 = _mm_mul_ps(c6_00,FF);
1612 /* CUBIC SPLINE TABLE REPULSION */
1613 vfitab = _mm_add_epi32(vfitab,ifour);
1614 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1615 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1616 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1617 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1618 _MM_TRANSPOSE4_PS(Y,F,G,H);
1619 Heps = _mm_mul_ps(vfeps,H);
1620 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1621 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1622 fvdw12 = _mm_mul_ps(c12_00,FF);
1623 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1625 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1629 fscal = _mm_and_ps(fscal,cutoff_mask);
1631 /* Calculate temporary vectorial force */
1632 tx = _mm_mul_ps(fscal,dx00);
1633 ty = _mm_mul_ps(fscal,dy00);
1634 tz = _mm_mul_ps(fscal,dz00);
1636 /* Update vectorial force */
1637 fix0 = _mm_add_ps(fix0,tx);
1638 fiy0 = _mm_add_ps(fiy0,ty);
1639 fiz0 = _mm_add_ps(fiz0,tz);
1641 fjx0 = _mm_add_ps(fjx0,tx);
1642 fjy0 = _mm_add_ps(fjy0,ty);
1643 fjz0 = _mm_add_ps(fjz0,tz);
1647 /**************************
1648 * CALCULATE INTERACTIONS *
1649 **************************/
1651 if (gmx_mm_any_lt(rsq11,rcutoff2))
1654 /* REACTION-FIELD ELECTROSTATICS */
1655 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1657 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1661 fscal = _mm_and_ps(fscal,cutoff_mask);
1663 /* Calculate temporary vectorial force */
1664 tx = _mm_mul_ps(fscal,dx11);
1665 ty = _mm_mul_ps(fscal,dy11);
1666 tz = _mm_mul_ps(fscal,dz11);
1668 /* Update vectorial force */
1669 fix1 = _mm_add_ps(fix1,tx);
1670 fiy1 = _mm_add_ps(fiy1,ty);
1671 fiz1 = _mm_add_ps(fiz1,tz);
1673 fjx1 = _mm_add_ps(fjx1,tx);
1674 fjy1 = _mm_add_ps(fjy1,ty);
1675 fjz1 = _mm_add_ps(fjz1,tz);
1679 /**************************
1680 * CALCULATE INTERACTIONS *
1681 **************************/
1683 if (gmx_mm_any_lt(rsq12,rcutoff2))
1686 /* REACTION-FIELD ELECTROSTATICS */
1687 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1689 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1693 fscal = _mm_and_ps(fscal,cutoff_mask);
1695 /* Calculate temporary vectorial force */
1696 tx = _mm_mul_ps(fscal,dx12);
1697 ty = _mm_mul_ps(fscal,dy12);
1698 tz = _mm_mul_ps(fscal,dz12);
1700 /* Update vectorial force */
1701 fix1 = _mm_add_ps(fix1,tx);
1702 fiy1 = _mm_add_ps(fiy1,ty);
1703 fiz1 = _mm_add_ps(fiz1,tz);
1705 fjx2 = _mm_add_ps(fjx2,tx);
1706 fjy2 = _mm_add_ps(fjy2,ty);
1707 fjz2 = _mm_add_ps(fjz2,tz);
1711 /**************************
1712 * CALCULATE INTERACTIONS *
1713 **************************/
1715 if (gmx_mm_any_lt(rsq13,rcutoff2))
1718 /* REACTION-FIELD ELECTROSTATICS */
1719 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1721 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1725 fscal = _mm_and_ps(fscal,cutoff_mask);
1727 /* Calculate temporary vectorial force */
1728 tx = _mm_mul_ps(fscal,dx13);
1729 ty = _mm_mul_ps(fscal,dy13);
1730 tz = _mm_mul_ps(fscal,dz13);
1732 /* Update vectorial force */
1733 fix1 = _mm_add_ps(fix1,tx);
1734 fiy1 = _mm_add_ps(fiy1,ty);
1735 fiz1 = _mm_add_ps(fiz1,tz);
1737 fjx3 = _mm_add_ps(fjx3,tx);
1738 fjy3 = _mm_add_ps(fjy3,ty);
1739 fjz3 = _mm_add_ps(fjz3,tz);
1743 /**************************
1744 * CALCULATE INTERACTIONS *
1745 **************************/
1747 if (gmx_mm_any_lt(rsq21,rcutoff2))
1750 /* REACTION-FIELD ELECTROSTATICS */
1751 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1753 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1757 fscal = _mm_and_ps(fscal,cutoff_mask);
1759 /* Calculate temporary vectorial force */
1760 tx = _mm_mul_ps(fscal,dx21);
1761 ty = _mm_mul_ps(fscal,dy21);
1762 tz = _mm_mul_ps(fscal,dz21);
1764 /* Update vectorial force */
1765 fix2 = _mm_add_ps(fix2,tx);
1766 fiy2 = _mm_add_ps(fiy2,ty);
1767 fiz2 = _mm_add_ps(fiz2,tz);
1769 fjx1 = _mm_add_ps(fjx1,tx);
1770 fjy1 = _mm_add_ps(fjy1,ty);
1771 fjz1 = _mm_add_ps(fjz1,tz);
1775 /**************************
1776 * CALCULATE INTERACTIONS *
1777 **************************/
1779 if (gmx_mm_any_lt(rsq22,rcutoff2))
1782 /* REACTION-FIELD ELECTROSTATICS */
1783 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1785 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1789 fscal = _mm_and_ps(fscal,cutoff_mask);
1791 /* Calculate temporary vectorial force */
1792 tx = _mm_mul_ps(fscal,dx22);
1793 ty = _mm_mul_ps(fscal,dy22);
1794 tz = _mm_mul_ps(fscal,dz22);
1796 /* Update vectorial force */
1797 fix2 = _mm_add_ps(fix2,tx);
1798 fiy2 = _mm_add_ps(fiy2,ty);
1799 fiz2 = _mm_add_ps(fiz2,tz);
1801 fjx2 = _mm_add_ps(fjx2,tx);
1802 fjy2 = _mm_add_ps(fjy2,ty);
1803 fjz2 = _mm_add_ps(fjz2,tz);
1807 /**************************
1808 * CALCULATE INTERACTIONS *
1809 **************************/
1811 if (gmx_mm_any_lt(rsq23,rcutoff2))
1814 /* REACTION-FIELD ELECTROSTATICS */
1815 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1817 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1821 fscal = _mm_and_ps(fscal,cutoff_mask);
1823 /* Calculate temporary vectorial force */
1824 tx = _mm_mul_ps(fscal,dx23);
1825 ty = _mm_mul_ps(fscal,dy23);
1826 tz = _mm_mul_ps(fscal,dz23);
1828 /* Update vectorial force */
1829 fix2 = _mm_add_ps(fix2,tx);
1830 fiy2 = _mm_add_ps(fiy2,ty);
1831 fiz2 = _mm_add_ps(fiz2,tz);
1833 fjx3 = _mm_add_ps(fjx3,tx);
1834 fjy3 = _mm_add_ps(fjy3,ty);
1835 fjz3 = _mm_add_ps(fjz3,tz);
1839 /**************************
1840 * CALCULATE INTERACTIONS *
1841 **************************/
1843 if (gmx_mm_any_lt(rsq31,rcutoff2))
1846 /* REACTION-FIELD ELECTROSTATICS */
1847 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1849 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1853 fscal = _mm_and_ps(fscal,cutoff_mask);
1855 /* Calculate temporary vectorial force */
1856 tx = _mm_mul_ps(fscal,dx31);
1857 ty = _mm_mul_ps(fscal,dy31);
1858 tz = _mm_mul_ps(fscal,dz31);
1860 /* Update vectorial force */
1861 fix3 = _mm_add_ps(fix3,tx);
1862 fiy3 = _mm_add_ps(fiy3,ty);
1863 fiz3 = _mm_add_ps(fiz3,tz);
1865 fjx1 = _mm_add_ps(fjx1,tx);
1866 fjy1 = _mm_add_ps(fjy1,ty);
1867 fjz1 = _mm_add_ps(fjz1,tz);
1871 /**************************
1872 * CALCULATE INTERACTIONS *
1873 **************************/
1875 if (gmx_mm_any_lt(rsq32,rcutoff2))
1878 /* REACTION-FIELD ELECTROSTATICS */
1879 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1881 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1885 fscal = _mm_and_ps(fscal,cutoff_mask);
1887 /* Calculate temporary vectorial force */
1888 tx = _mm_mul_ps(fscal,dx32);
1889 ty = _mm_mul_ps(fscal,dy32);
1890 tz = _mm_mul_ps(fscal,dz32);
1892 /* Update vectorial force */
1893 fix3 = _mm_add_ps(fix3,tx);
1894 fiy3 = _mm_add_ps(fiy3,ty);
1895 fiz3 = _mm_add_ps(fiz3,tz);
1897 fjx2 = _mm_add_ps(fjx2,tx);
1898 fjy2 = _mm_add_ps(fjy2,ty);
1899 fjz2 = _mm_add_ps(fjz2,tz);
1903 /**************************
1904 * CALCULATE INTERACTIONS *
1905 **************************/
1907 if (gmx_mm_any_lt(rsq33,rcutoff2))
1910 /* REACTION-FIELD ELECTROSTATICS */
1911 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1913 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1917 fscal = _mm_and_ps(fscal,cutoff_mask);
1919 /* Calculate temporary vectorial force */
1920 tx = _mm_mul_ps(fscal,dx33);
1921 ty = _mm_mul_ps(fscal,dy33);
1922 tz = _mm_mul_ps(fscal,dz33);
1924 /* Update vectorial force */
1925 fix3 = _mm_add_ps(fix3,tx);
1926 fiy3 = _mm_add_ps(fiy3,ty);
1927 fiz3 = _mm_add_ps(fiz3,tz);
1929 fjx3 = _mm_add_ps(fjx3,tx);
1930 fjy3 = _mm_add_ps(fjy3,ty);
1931 fjz3 = _mm_add_ps(fjz3,tz);
1935 fjptrA = f+j_coord_offsetA;
1936 fjptrB = f+j_coord_offsetB;
1937 fjptrC = f+j_coord_offsetC;
1938 fjptrD = f+j_coord_offsetD;
1940 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1941 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1942 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1944 /* Inner loop uses 324 flops */
1947 if(jidx<j_index_end)
1950 /* Get j neighbor index, and coordinate index */
1951 jnrlistA = jjnr[jidx];
1952 jnrlistB = jjnr[jidx+1];
1953 jnrlistC = jjnr[jidx+2];
1954 jnrlistD = jjnr[jidx+3];
1955 /* Sign of each element will be negative for non-real atoms.
1956 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1957 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1959 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1960 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1961 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1962 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1963 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1964 j_coord_offsetA = DIM*jnrA;
1965 j_coord_offsetB = DIM*jnrB;
1966 j_coord_offsetC = DIM*jnrC;
1967 j_coord_offsetD = DIM*jnrD;
1969 /* load j atom coordinates */
1970 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1971 x+j_coord_offsetC,x+j_coord_offsetD,
1972 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1973 &jy2,&jz2,&jx3,&jy3,&jz3);
1975 /* Calculate displacement vector */
1976 dx00 = _mm_sub_ps(ix0,jx0);
1977 dy00 = _mm_sub_ps(iy0,jy0);
1978 dz00 = _mm_sub_ps(iz0,jz0);
1979 dx11 = _mm_sub_ps(ix1,jx1);
1980 dy11 = _mm_sub_ps(iy1,jy1);
1981 dz11 = _mm_sub_ps(iz1,jz1);
1982 dx12 = _mm_sub_ps(ix1,jx2);
1983 dy12 = _mm_sub_ps(iy1,jy2);
1984 dz12 = _mm_sub_ps(iz1,jz2);
1985 dx13 = _mm_sub_ps(ix1,jx3);
1986 dy13 = _mm_sub_ps(iy1,jy3);
1987 dz13 = _mm_sub_ps(iz1,jz3);
1988 dx21 = _mm_sub_ps(ix2,jx1);
1989 dy21 = _mm_sub_ps(iy2,jy1);
1990 dz21 = _mm_sub_ps(iz2,jz1);
1991 dx22 = _mm_sub_ps(ix2,jx2);
1992 dy22 = _mm_sub_ps(iy2,jy2);
1993 dz22 = _mm_sub_ps(iz2,jz2);
1994 dx23 = _mm_sub_ps(ix2,jx3);
1995 dy23 = _mm_sub_ps(iy2,jy3);
1996 dz23 = _mm_sub_ps(iz2,jz3);
1997 dx31 = _mm_sub_ps(ix3,jx1);
1998 dy31 = _mm_sub_ps(iy3,jy1);
1999 dz31 = _mm_sub_ps(iz3,jz1);
2000 dx32 = _mm_sub_ps(ix3,jx2);
2001 dy32 = _mm_sub_ps(iy3,jy2);
2002 dz32 = _mm_sub_ps(iz3,jz2);
2003 dx33 = _mm_sub_ps(ix3,jx3);
2004 dy33 = _mm_sub_ps(iy3,jy3);
2005 dz33 = _mm_sub_ps(iz3,jz3);
2007 /* Calculate squared distance and things based on it */
2008 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2009 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2010 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2011 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2012 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2013 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2014 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2015 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2016 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2017 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2019 rinv00 = gmx_mm_invsqrt_ps(rsq00);
2020 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2021 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2022 rinv13 = gmx_mm_invsqrt_ps(rsq13);
2023 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2024 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2025 rinv23 = gmx_mm_invsqrt_ps(rsq23);
2026 rinv31 = gmx_mm_invsqrt_ps(rsq31);
2027 rinv32 = gmx_mm_invsqrt_ps(rsq32);
2028 rinv33 = gmx_mm_invsqrt_ps(rsq33);
2030 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
2031 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2032 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
2033 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2034 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2035 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
2036 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
2037 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
2038 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
2040 fjx0 = _mm_setzero_ps();
2041 fjy0 = _mm_setzero_ps();
2042 fjz0 = _mm_setzero_ps();
2043 fjx1 = _mm_setzero_ps();
2044 fjy1 = _mm_setzero_ps();
2045 fjz1 = _mm_setzero_ps();
2046 fjx2 = _mm_setzero_ps();
2047 fjy2 = _mm_setzero_ps();
2048 fjz2 = _mm_setzero_ps();
2049 fjx3 = _mm_setzero_ps();
2050 fjy3 = _mm_setzero_ps();
2051 fjz3 = _mm_setzero_ps();
2053 /**************************
2054 * CALCULATE INTERACTIONS *
2055 **************************/
2057 if (gmx_mm_any_lt(rsq00,rcutoff2))
2060 r00 = _mm_mul_ps(rsq00,rinv00);
2061 r00 = _mm_andnot_ps(dummy_mask,r00);
2063 /* Calculate table index by multiplying r with table scale and truncate to integer */
2064 rt = _mm_mul_ps(r00,vftabscale);
2065 vfitab = _mm_cvttps_epi32(rt);
2066 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2067 vfitab = _mm_slli_epi32(vfitab,3);
2069 /* CUBIC SPLINE TABLE DISPERSION */
2070 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2071 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2072 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2073 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2074 _MM_TRANSPOSE4_PS(Y,F,G,H);
2075 Heps = _mm_mul_ps(vfeps,H);
2076 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2077 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2078 fvdw6 = _mm_mul_ps(c6_00,FF);
2080 /* CUBIC SPLINE TABLE REPULSION */
2081 vfitab = _mm_add_epi32(vfitab,ifour);
2082 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2083 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2084 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2085 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2086 _MM_TRANSPOSE4_PS(Y,F,G,H);
2087 Heps = _mm_mul_ps(vfeps,H);
2088 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2089 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2090 fvdw12 = _mm_mul_ps(c12_00,FF);
2091 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
2093 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
2097 fscal = _mm_and_ps(fscal,cutoff_mask);
2099 fscal = _mm_andnot_ps(dummy_mask,fscal);
2101 /* Calculate temporary vectorial force */
2102 tx = _mm_mul_ps(fscal,dx00);
2103 ty = _mm_mul_ps(fscal,dy00);
2104 tz = _mm_mul_ps(fscal,dz00);
2106 /* Update vectorial force */
2107 fix0 = _mm_add_ps(fix0,tx);
2108 fiy0 = _mm_add_ps(fiy0,ty);
2109 fiz0 = _mm_add_ps(fiz0,tz);
2111 fjx0 = _mm_add_ps(fjx0,tx);
2112 fjy0 = _mm_add_ps(fjy0,ty);
2113 fjz0 = _mm_add_ps(fjz0,tz);
2117 /**************************
2118 * CALCULATE INTERACTIONS *
2119 **************************/
2121 if (gmx_mm_any_lt(rsq11,rcutoff2))
2124 /* REACTION-FIELD ELECTROSTATICS */
2125 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
2127 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2131 fscal = _mm_and_ps(fscal,cutoff_mask);
2133 fscal = _mm_andnot_ps(dummy_mask,fscal);
2135 /* Calculate temporary vectorial force */
2136 tx = _mm_mul_ps(fscal,dx11);
2137 ty = _mm_mul_ps(fscal,dy11);
2138 tz = _mm_mul_ps(fscal,dz11);
2140 /* Update vectorial force */
2141 fix1 = _mm_add_ps(fix1,tx);
2142 fiy1 = _mm_add_ps(fiy1,ty);
2143 fiz1 = _mm_add_ps(fiz1,tz);
2145 fjx1 = _mm_add_ps(fjx1,tx);
2146 fjy1 = _mm_add_ps(fjy1,ty);
2147 fjz1 = _mm_add_ps(fjz1,tz);
2151 /**************************
2152 * CALCULATE INTERACTIONS *
2153 **************************/
2155 if (gmx_mm_any_lt(rsq12,rcutoff2))
2158 /* REACTION-FIELD ELECTROSTATICS */
2159 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
2161 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2165 fscal = _mm_and_ps(fscal,cutoff_mask);
2167 fscal = _mm_andnot_ps(dummy_mask,fscal);
2169 /* Calculate temporary vectorial force */
2170 tx = _mm_mul_ps(fscal,dx12);
2171 ty = _mm_mul_ps(fscal,dy12);
2172 tz = _mm_mul_ps(fscal,dz12);
2174 /* Update vectorial force */
2175 fix1 = _mm_add_ps(fix1,tx);
2176 fiy1 = _mm_add_ps(fiy1,ty);
2177 fiz1 = _mm_add_ps(fiz1,tz);
2179 fjx2 = _mm_add_ps(fjx2,tx);
2180 fjy2 = _mm_add_ps(fjy2,ty);
2181 fjz2 = _mm_add_ps(fjz2,tz);
2185 /**************************
2186 * CALCULATE INTERACTIONS *
2187 **************************/
2189 if (gmx_mm_any_lt(rsq13,rcutoff2))
2192 /* REACTION-FIELD ELECTROSTATICS */
2193 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
2195 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
2199 fscal = _mm_and_ps(fscal,cutoff_mask);
2201 fscal = _mm_andnot_ps(dummy_mask,fscal);
2203 /* Calculate temporary vectorial force */
2204 tx = _mm_mul_ps(fscal,dx13);
2205 ty = _mm_mul_ps(fscal,dy13);
2206 tz = _mm_mul_ps(fscal,dz13);
2208 /* Update vectorial force */
2209 fix1 = _mm_add_ps(fix1,tx);
2210 fiy1 = _mm_add_ps(fiy1,ty);
2211 fiz1 = _mm_add_ps(fiz1,tz);
2213 fjx3 = _mm_add_ps(fjx3,tx);
2214 fjy3 = _mm_add_ps(fjy3,ty);
2215 fjz3 = _mm_add_ps(fjz3,tz);
2219 /**************************
2220 * CALCULATE INTERACTIONS *
2221 **************************/
2223 if (gmx_mm_any_lt(rsq21,rcutoff2))
2226 /* REACTION-FIELD ELECTROSTATICS */
2227 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
2229 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2233 fscal = _mm_and_ps(fscal,cutoff_mask);
2235 fscal = _mm_andnot_ps(dummy_mask,fscal);
2237 /* Calculate temporary vectorial force */
2238 tx = _mm_mul_ps(fscal,dx21);
2239 ty = _mm_mul_ps(fscal,dy21);
2240 tz = _mm_mul_ps(fscal,dz21);
2242 /* Update vectorial force */
2243 fix2 = _mm_add_ps(fix2,tx);
2244 fiy2 = _mm_add_ps(fiy2,ty);
2245 fiz2 = _mm_add_ps(fiz2,tz);
2247 fjx1 = _mm_add_ps(fjx1,tx);
2248 fjy1 = _mm_add_ps(fjy1,ty);
2249 fjz1 = _mm_add_ps(fjz1,tz);
2253 /**************************
2254 * CALCULATE INTERACTIONS *
2255 **************************/
2257 if (gmx_mm_any_lt(rsq22,rcutoff2))
2260 /* REACTION-FIELD ELECTROSTATICS */
2261 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
2263 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2267 fscal = _mm_and_ps(fscal,cutoff_mask);
2269 fscal = _mm_andnot_ps(dummy_mask,fscal);
2271 /* Calculate temporary vectorial force */
2272 tx = _mm_mul_ps(fscal,dx22);
2273 ty = _mm_mul_ps(fscal,dy22);
2274 tz = _mm_mul_ps(fscal,dz22);
2276 /* Update vectorial force */
2277 fix2 = _mm_add_ps(fix2,tx);
2278 fiy2 = _mm_add_ps(fiy2,ty);
2279 fiz2 = _mm_add_ps(fiz2,tz);
2281 fjx2 = _mm_add_ps(fjx2,tx);
2282 fjy2 = _mm_add_ps(fjy2,ty);
2283 fjz2 = _mm_add_ps(fjz2,tz);
2287 /**************************
2288 * CALCULATE INTERACTIONS *
2289 **************************/
2291 if (gmx_mm_any_lt(rsq23,rcutoff2))
2294 /* REACTION-FIELD ELECTROSTATICS */
2295 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
2297 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2301 fscal = _mm_and_ps(fscal,cutoff_mask);
2303 fscal = _mm_andnot_ps(dummy_mask,fscal);
2305 /* Calculate temporary vectorial force */
2306 tx = _mm_mul_ps(fscal,dx23);
2307 ty = _mm_mul_ps(fscal,dy23);
2308 tz = _mm_mul_ps(fscal,dz23);
2310 /* Update vectorial force */
2311 fix2 = _mm_add_ps(fix2,tx);
2312 fiy2 = _mm_add_ps(fiy2,ty);
2313 fiz2 = _mm_add_ps(fiz2,tz);
2315 fjx3 = _mm_add_ps(fjx3,tx);
2316 fjy3 = _mm_add_ps(fjy3,ty);
2317 fjz3 = _mm_add_ps(fjz3,tz);
2321 /**************************
2322 * CALCULATE INTERACTIONS *
2323 **************************/
2325 if (gmx_mm_any_lt(rsq31,rcutoff2))
2328 /* REACTION-FIELD ELECTROSTATICS */
2329 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
2331 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2335 fscal = _mm_and_ps(fscal,cutoff_mask);
2337 fscal = _mm_andnot_ps(dummy_mask,fscal);
2339 /* Calculate temporary vectorial force */
2340 tx = _mm_mul_ps(fscal,dx31);
2341 ty = _mm_mul_ps(fscal,dy31);
2342 tz = _mm_mul_ps(fscal,dz31);
2344 /* Update vectorial force */
2345 fix3 = _mm_add_ps(fix3,tx);
2346 fiy3 = _mm_add_ps(fiy3,ty);
2347 fiz3 = _mm_add_ps(fiz3,tz);
2349 fjx1 = _mm_add_ps(fjx1,tx);
2350 fjy1 = _mm_add_ps(fjy1,ty);
2351 fjz1 = _mm_add_ps(fjz1,tz);
2355 /**************************
2356 * CALCULATE INTERACTIONS *
2357 **************************/
2359 if (gmx_mm_any_lt(rsq32,rcutoff2))
2362 /* REACTION-FIELD ELECTROSTATICS */
2363 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
2365 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2369 fscal = _mm_and_ps(fscal,cutoff_mask);
2371 fscal = _mm_andnot_ps(dummy_mask,fscal);
2373 /* Calculate temporary vectorial force */
2374 tx = _mm_mul_ps(fscal,dx32);
2375 ty = _mm_mul_ps(fscal,dy32);
2376 tz = _mm_mul_ps(fscal,dz32);
2378 /* Update vectorial force */
2379 fix3 = _mm_add_ps(fix3,tx);
2380 fiy3 = _mm_add_ps(fiy3,ty);
2381 fiz3 = _mm_add_ps(fiz3,tz);
2383 fjx2 = _mm_add_ps(fjx2,tx);
2384 fjy2 = _mm_add_ps(fjy2,ty);
2385 fjz2 = _mm_add_ps(fjz2,tz);
2389 /**************************
2390 * CALCULATE INTERACTIONS *
2391 **************************/
2393 if (gmx_mm_any_lt(rsq33,rcutoff2))
2396 /* REACTION-FIELD ELECTROSTATICS */
2397 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
2399 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2403 fscal = _mm_and_ps(fscal,cutoff_mask);
2405 fscal = _mm_andnot_ps(dummy_mask,fscal);
2407 /* Calculate temporary vectorial force */
2408 tx = _mm_mul_ps(fscal,dx33);
2409 ty = _mm_mul_ps(fscal,dy33);
2410 tz = _mm_mul_ps(fscal,dz33);
2412 /* Update vectorial force */
2413 fix3 = _mm_add_ps(fix3,tx);
2414 fiy3 = _mm_add_ps(fiy3,ty);
2415 fiz3 = _mm_add_ps(fiz3,tz);
2417 fjx3 = _mm_add_ps(fjx3,tx);
2418 fjy3 = _mm_add_ps(fjy3,ty);
2419 fjz3 = _mm_add_ps(fjz3,tz);
2423 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2424 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2425 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2426 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2428 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2429 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2430 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2432 /* Inner loop uses 325 flops */
2435 /* End of innermost loop */
2437 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2438 f+i_coord_offset,fshift+i_shift_offset);
2440 /* Increment number of inner iterations */
2441 inneriter += j_index_end - j_index_start;
2443 /* Outer loop uses 24 flops */
2446 /* Increment number of outer iterations */
2449 /* Update outer/inner flops */
2451 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*325);