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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse2_single.h"
48 #include "kernelutil_x86_sse2_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_VF_sse2_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_VF_sse2_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
94 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
95 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
96 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
97 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
98 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
99 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
100 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
101 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
102 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
103 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
104 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
105 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
106 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
107 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
108 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
109 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
112 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
115 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
116 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
118 __m128i ifour = _mm_set1_epi32(4);
119 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
121 __m128 dummy_mask,cutoff_mask;
122 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
123 __m128 one = _mm_set1_ps(1.0);
124 __m128 two = _mm_set1_ps(2.0);
130 jindex = nlist->jindex;
132 shiftidx = nlist->shift;
134 shiftvec = fr->shift_vec[0];
135 fshift = fr->fshift[0];
136 facel = _mm_set1_ps(fr->epsfac);
137 charge = mdatoms->chargeA;
138 krf = _mm_set1_ps(fr->ic->k_rf);
139 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
140 crf = _mm_set1_ps(fr->ic->c_rf);
141 nvdwtype = fr->ntype;
143 vdwtype = mdatoms->typeA;
145 vftab = kernel_data->table_vdw->data;
146 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
148 /* Setup water-specific parameters */
149 inr = nlist->iinr[0];
150 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
151 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
152 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
153 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
155 jq1 = _mm_set1_ps(charge[inr+1]);
156 jq2 = _mm_set1_ps(charge[inr+2]);
157 jq3 = _mm_set1_ps(charge[inr+3]);
158 vdwjidx0A = 2*vdwtype[inr+0];
159 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
160 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
161 qq11 = _mm_mul_ps(iq1,jq1);
162 qq12 = _mm_mul_ps(iq1,jq2);
163 qq13 = _mm_mul_ps(iq1,jq3);
164 qq21 = _mm_mul_ps(iq2,jq1);
165 qq22 = _mm_mul_ps(iq2,jq2);
166 qq23 = _mm_mul_ps(iq2,jq3);
167 qq31 = _mm_mul_ps(iq3,jq1);
168 qq32 = _mm_mul_ps(iq3,jq2);
169 qq33 = _mm_mul_ps(iq3,jq3);
171 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
172 rcutoff_scalar = fr->rcoulomb;
173 rcutoff = _mm_set1_ps(rcutoff_scalar);
174 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
176 /* Avoid stupid compiler warnings */
177 jnrA = jnrB = jnrC = jnrD = 0;
186 for(iidx=0;iidx<4*DIM;iidx++)
191 /* Start outer loop over neighborlists */
192 for(iidx=0; iidx<nri; iidx++)
194 /* Load shift vector for this list */
195 i_shift_offset = DIM*shiftidx[iidx];
197 /* Load limits for loop over neighbors */
198 j_index_start = jindex[iidx];
199 j_index_end = jindex[iidx+1];
201 /* Get outer coordinate index */
203 i_coord_offset = DIM*inr;
205 /* Load i particle coords and add shift vector */
206 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
207 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
209 fix0 = _mm_setzero_ps();
210 fiy0 = _mm_setzero_ps();
211 fiz0 = _mm_setzero_ps();
212 fix1 = _mm_setzero_ps();
213 fiy1 = _mm_setzero_ps();
214 fiz1 = _mm_setzero_ps();
215 fix2 = _mm_setzero_ps();
216 fiy2 = _mm_setzero_ps();
217 fiz2 = _mm_setzero_ps();
218 fix3 = _mm_setzero_ps();
219 fiy3 = _mm_setzero_ps();
220 fiz3 = _mm_setzero_ps();
222 /* Reset potential sums */
223 velecsum = _mm_setzero_ps();
224 vvdwsum = _mm_setzero_ps();
226 /* Start inner kernel loop */
227 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
230 /* Get j neighbor index, and coordinate index */
235 j_coord_offsetA = DIM*jnrA;
236 j_coord_offsetB = DIM*jnrB;
237 j_coord_offsetC = DIM*jnrC;
238 j_coord_offsetD = DIM*jnrD;
240 /* load j atom coordinates */
241 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
242 x+j_coord_offsetC,x+j_coord_offsetD,
243 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
244 &jy2,&jz2,&jx3,&jy3,&jz3);
246 /* Calculate displacement vector */
247 dx00 = _mm_sub_ps(ix0,jx0);
248 dy00 = _mm_sub_ps(iy0,jy0);
249 dz00 = _mm_sub_ps(iz0,jz0);
250 dx11 = _mm_sub_ps(ix1,jx1);
251 dy11 = _mm_sub_ps(iy1,jy1);
252 dz11 = _mm_sub_ps(iz1,jz1);
253 dx12 = _mm_sub_ps(ix1,jx2);
254 dy12 = _mm_sub_ps(iy1,jy2);
255 dz12 = _mm_sub_ps(iz1,jz2);
256 dx13 = _mm_sub_ps(ix1,jx3);
257 dy13 = _mm_sub_ps(iy1,jy3);
258 dz13 = _mm_sub_ps(iz1,jz3);
259 dx21 = _mm_sub_ps(ix2,jx1);
260 dy21 = _mm_sub_ps(iy2,jy1);
261 dz21 = _mm_sub_ps(iz2,jz1);
262 dx22 = _mm_sub_ps(ix2,jx2);
263 dy22 = _mm_sub_ps(iy2,jy2);
264 dz22 = _mm_sub_ps(iz2,jz2);
265 dx23 = _mm_sub_ps(ix2,jx3);
266 dy23 = _mm_sub_ps(iy2,jy3);
267 dz23 = _mm_sub_ps(iz2,jz3);
268 dx31 = _mm_sub_ps(ix3,jx1);
269 dy31 = _mm_sub_ps(iy3,jy1);
270 dz31 = _mm_sub_ps(iz3,jz1);
271 dx32 = _mm_sub_ps(ix3,jx2);
272 dy32 = _mm_sub_ps(iy3,jy2);
273 dz32 = _mm_sub_ps(iz3,jz2);
274 dx33 = _mm_sub_ps(ix3,jx3);
275 dy33 = _mm_sub_ps(iy3,jy3);
276 dz33 = _mm_sub_ps(iz3,jz3);
278 /* Calculate squared distance and things based on it */
279 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
280 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
281 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
282 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
283 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
284 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
285 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
286 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
287 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
288 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
290 rinv00 = gmx_mm_invsqrt_ps(rsq00);
291 rinv11 = gmx_mm_invsqrt_ps(rsq11);
292 rinv12 = gmx_mm_invsqrt_ps(rsq12);
293 rinv13 = gmx_mm_invsqrt_ps(rsq13);
294 rinv21 = gmx_mm_invsqrt_ps(rsq21);
295 rinv22 = gmx_mm_invsqrt_ps(rsq22);
296 rinv23 = gmx_mm_invsqrt_ps(rsq23);
297 rinv31 = gmx_mm_invsqrt_ps(rsq31);
298 rinv32 = gmx_mm_invsqrt_ps(rsq32);
299 rinv33 = gmx_mm_invsqrt_ps(rsq33);
301 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
302 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
303 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
304 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
305 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
306 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
307 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
308 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
309 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
311 fjx0 = _mm_setzero_ps();
312 fjy0 = _mm_setzero_ps();
313 fjz0 = _mm_setzero_ps();
314 fjx1 = _mm_setzero_ps();
315 fjy1 = _mm_setzero_ps();
316 fjz1 = _mm_setzero_ps();
317 fjx2 = _mm_setzero_ps();
318 fjy2 = _mm_setzero_ps();
319 fjz2 = _mm_setzero_ps();
320 fjx3 = _mm_setzero_ps();
321 fjy3 = _mm_setzero_ps();
322 fjz3 = _mm_setzero_ps();
324 /**************************
325 * CALCULATE INTERACTIONS *
326 **************************/
328 if (gmx_mm_any_lt(rsq00,rcutoff2))
331 r00 = _mm_mul_ps(rsq00,rinv00);
333 /* Calculate table index by multiplying r with table scale and truncate to integer */
334 rt = _mm_mul_ps(r00,vftabscale);
335 vfitab = _mm_cvttps_epi32(rt);
336 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
337 vfitab = _mm_slli_epi32(vfitab,3);
339 /* CUBIC SPLINE TABLE DISPERSION */
340 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
341 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
342 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
343 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
344 _MM_TRANSPOSE4_PS(Y,F,G,H);
345 Heps = _mm_mul_ps(vfeps,H);
346 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
347 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
348 vvdw6 = _mm_mul_ps(c6_00,VV);
349 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
350 fvdw6 = _mm_mul_ps(c6_00,FF);
352 /* CUBIC SPLINE TABLE REPULSION */
353 vfitab = _mm_add_epi32(vfitab,ifour);
354 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
355 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
356 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
357 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
358 _MM_TRANSPOSE4_PS(Y,F,G,H);
359 Heps = _mm_mul_ps(vfeps,H);
360 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
361 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
362 vvdw12 = _mm_mul_ps(c12_00,VV);
363 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
364 fvdw12 = _mm_mul_ps(c12_00,FF);
365 vvdw = _mm_add_ps(vvdw12,vvdw6);
366 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
368 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
370 /* Update potential sum for this i atom from the interaction with this j atom. */
371 vvdw = _mm_and_ps(vvdw,cutoff_mask);
372 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
376 fscal = _mm_and_ps(fscal,cutoff_mask);
378 /* Calculate temporary vectorial force */
379 tx = _mm_mul_ps(fscal,dx00);
380 ty = _mm_mul_ps(fscal,dy00);
381 tz = _mm_mul_ps(fscal,dz00);
383 /* Update vectorial force */
384 fix0 = _mm_add_ps(fix0,tx);
385 fiy0 = _mm_add_ps(fiy0,ty);
386 fiz0 = _mm_add_ps(fiz0,tz);
388 fjx0 = _mm_add_ps(fjx0,tx);
389 fjy0 = _mm_add_ps(fjy0,ty);
390 fjz0 = _mm_add_ps(fjz0,tz);
394 /**************************
395 * CALCULATE INTERACTIONS *
396 **************************/
398 if (gmx_mm_any_lt(rsq11,rcutoff2))
401 /* REACTION-FIELD ELECTROSTATICS */
402 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
403 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
405 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
407 /* Update potential sum for this i atom from the interaction with this j atom. */
408 velec = _mm_and_ps(velec,cutoff_mask);
409 velecsum = _mm_add_ps(velecsum,velec);
413 fscal = _mm_and_ps(fscal,cutoff_mask);
415 /* Calculate temporary vectorial force */
416 tx = _mm_mul_ps(fscal,dx11);
417 ty = _mm_mul_ps(fscal,dy11);
418 tz = _mm_mul_ps(fscal,dz11);
420 /* Update vectorial force */
421 fix1 = _mm_add_ps(fix1,tx);
422 fiy1 = _mm_add_ps(fiy1,ty);
423 fiz1 = _mm_add_ps(fiz1,tz);
425 fjx1 = _mm_add_ps(fjx1,tx);
426 fjy1 = _mm_add_ps(fjy1,ty);
427 fjz1 = _mm_add_ps(fjz1,tz);
431 /**************************
432 * CALCULATE INTERACTIONS *
433 **************************/
435 if (gmx_mm_any_lt(rsq12,rcutoff2))
438 /* REACTION-FIELD ELECTROSTATICS */
439 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
440 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
442 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
444 /* Update potential sum for this i atom from the interaction with this j atom. */
445 velec = _mm_and_ps(velec,cutoff_mask);
446 velecsum = _mm_add_ps(velecsum,velec);
450 fscal = _mm_and_ps(fscal,cutoff_mask);
452 /* Calculate temporary vectorial force */
453 tx = _mm_mul_ps(fscal,dx12);
454 ty = _mm_mul_ps(fscal,dy12);
455 tz = _mm_mul_ps(fscal,dz12);
457 /* Update vectorial force */
458 fix1 = _mm_add_ps(fix1,tx);
459 fiy1 = _mm_add_ps(fiy1,ty);
460 fiz1 = _mm_add_ps(fiz1,tz);
462 fjx2 = _mm_add_ps(fjx2,tx);
463 fjy2 = _mm_add_ps(fjy2,ty);
464 fjz2 = _mm_add_ps(fjz2,tz);
468 /**************************
469 * CALCULATE INTERACTIONS *
470 **************************/
472 if (gmx_mm_any_lt(rsq13,rcutoff2))
475 /* REACTION-FIELD ELECTROSTATICS */
476 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
477 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
479 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
481 /* Update potential sum for this i atom from the interaction with this j atom. */
482 velec = _mm_and_ps(velec,cutoff_mask);
483 velecsum = _mm_add_ps(velecsum,velec);
487 fscal = _mm_and_ps(fscal,cutoff_mask);
489 /* Calculate temporary vectorial force */
490 tx = _mm_mul_ps(fscal,dx13);
491 ty = _mm_mul_ps(fscal,dy13);
492 tz = _mm_mul_ps(fscal,dz13);
494 /* Update vectorial force */
495 fix1 = _mm_add_ps(fix1,tx);
496 fiy1 = _mm_add_ps(fiy1,ty);
497 fiz1 = _mm_add_ps(fiz1,tz);
499 fjx3 = _mm_add_ps(fjx3,tx);
500 fjy3 = _mm_add_ps(fjy3,ty);
501 fjz3 = _mm_add_ps(fjz3,tz);
505 /**************************
506 * CALCULATE INTERACTIONS *
507 **************************/
509 if (gmx_mm_any_lt(rsq21,rcutoff2))
512 /* REACTION-FIELD ELECTROSTATICS */
513 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
514 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
516 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
518 /* Update potential sum for this i atom from the interaction with this j atom. */
519 velec = _mm_and_ps(velec,cutoff_mask);
520 velecsum = _mm_add_ps(velecsum,velec);
524 fscal = _mm_and_ps(fscal,cutoff_mask);
526 /* Calculate temporary vectorial force */
527 tx = _mm_mul_ps(fscal,dx21);
528 ty = _mm_mul_ps(fscal,dy21);
529 tz = _mm_mul_ps(fscal,dz21);
531 /* Update vectorial force */
532 fix2 = _mm_add_ps(fix2,tx);
533 fiy2 = _mm_add_ps(fiy2,ty);
534 fiz2 = _mm_add_ps(fiz2,tz);
536 fjx1 = _mm_add_ps(fjx1,tx);
537 fjy1 = _mm_add_ps(fjy1,ty);
538 fjz1 = _mm_add_ps(fjz1,tz);
542 /**************************
543 * CALCULATE INTERACTIONS *
544 **************************/
546 if (gmx_mm_any_lt(rsq22,rcutoff2))
549 /* REACTION-FIELD ELECTROSTATICS */
550 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
551 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
553 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
555 /* Update potential sum for this i atom from the interaction with this j atom. */
556 velec = _mm_and_ps(velec,cutoff_mask);
557 velecsum = _mm_add_ps(velecsum,velec);
561 fscal = _mm_and_ps(fscal,cutoff_mask);
563 /* Calculate temporary vectorial force */
564 tx = _mm_mul_ps(fscal,dx22);
565 ty = _mm_mul_ps(fscal,dy22);
566 tz = _mm_mul_ps(fscal,dz22);
568 /* Update vectorial force */
569 fix2 = _mm_add_ps(fix2,tx);
570 fiy2 = _mm_add_ps(fiy2,ty);
571 fiz2 = _mm_add_ps(fiz2,tz);
573 fjx2 = _mm_add_ps(fjx2,tx);
574 fjy2 = _mm_add_ps(fjy2,ty);
575 fjz2 = _mm_add_ps(fjz2,tz);
579 /**************************
580 * CALCULATE INTERACTIONS *
581 **************************/
583 if (gmx_mm_any_lt(rsq23,rcutoff2))
586 /* REACTION-FIELD ELECTROSTATICS */
587 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
588 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
590 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
592 /* Update potential sum for this i atom from the interaction with this j atom. */
593 velec = _mm_and_ps(velec,cutoff_mask);
594 velecsum = _mm_add_ps(velecsum,velec);
598 fscal = _mm_and_ps(fscal,cutoff_mask);
600 /* Calculate temporary vectorial force */
601 tx = _mm_mul_ps(fscal,dx23);
602 ty = _mm_mul_ps(fscal,dy23);
603 tz = _mm_mul_ps(fscal,dz23);
605 /* Update vectorial force */
606 fix2 = _mm_add_ps(fix2,tx);
607 fiy2 = _mm_add_ps(fiy2,ty);
608 fiz2 = _mm_add_ps(fiz2,tz);
610 fjx3 = _mm_add_ps(fjx3,tx);
611 fjy3 = _mm_add_ps(fjy3,ty);
612 fjz3 = _mm_add_ps(fjz3,tz);
616 /**************************
617 * CALCULATE INTERACTIONS *
618 **************************/
620 if (gmx_mm_any_lt(rsq31,rcutoff2))
623 /* REACTION-FIELD ELECTROSTATICS */
624 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
625 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
627 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
629 /* Update potential sum for this i atom from the interaction with this j atom. */
630 velec = _mm_and_ps(velec,cutoff_mask);
631 velecsum = _mm_add_ps(velecsum,velec);
635 fscal = _mm_and_ps(fscal,cutoff_mask);
637 /* Calculate temporary vectorial force */
638 tx = _mm_mul_ps(fscal,dx31);
639 ty = _mm_mul_ps(fscal,dy31);
640 tz = _mm_mul_ps(fscal,dz31);
642 /* Update vectorial force */
643 fix3 = _mm_add_ps(fix3,tx);
644 fiy3 = _mm_add_ps(fiy3,ty);
645 fiz3 = _mm_add_ps(fiz3,tz);
647 fjx1 = _mm_add_ps(fjx1,tx);
648 fjy1 = _mm_add_ps(fjy1,ty);
649 fjz1 = _mm_add_ps(fjz1,tz);
653 /**************************
654 * CALCULATE INTERACTIONS *
655 **************************/
657 if (gmx_mm_any_lt(rsq32,rcutoff2))
660 /* REACTION-FIELD ELECTROSTATICS */
661 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
662 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
664 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
666 /* Update potential sum for this i atom from the interaction with this j atom. */
667 velec = _mm_and_ps(velec,cutoff_mask);
668 velecsum = _mm_add_ps(velecsum,velec);
672 fscal = _mm_and_ps(fscal,cutoff_mask);
674 /* Calculate temporary vectorial force */
675 tx = _mm_mul_ps(fscal,dx32);
676 ty = _mm_mul_ps(fscal,dy32);
677 tz = _mm_mul_ps(fscal,dz32);
679 /* Update vectorial force */
680 fix3 = _mm_add_ps(fix3,tx);
681 fiy3 = _mm_add_ps(fiy3,ty);
682 fiz3 = _mm_add_ps(fiz3,tz);
684 fjx2 = _mm_add_ps(fjx2,tx);
685 fjy2 = _mm_add_ps(fjy2,ty);
686 fjz2 = _mm_add_ps(fjz2,tz);
690 /**************************
691 * CALCULATE INTERACTIONS *
692 **************************/
694 if (gmx_mm_any_lt(rsq33,rcutoff2))
697 /* REACTION-FIELD ELECTROSTATICS */
698 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
699 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
701 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
703 /* Update potential sum for this i atom from the interaction with this j atom. */
704 velec = _mm_and_ps(velec,cutoff_mask);
705 velecsum = _mm_add_ps(velecsum,velec);
709 fscal = _mm_and_ps(fscal,cutoff_mask);
711 /* Calculate temporary vectorial force */
712 tx = _mm_mul_ps(fscal,dx33);
713 ty = _mm_mul_ps(fscal,dy33);
714 tz = _mm_mul_ps(fscal,dz33);
716 /* Update vectorial force */
717 fix3 = _mm_add_ps(fix3,tx);
718 fiy3 = _mm_add_ps(fiy3,ty);
719 fiz3 = _mm_add_ps(fiz3,tz);
721 fjx3 = _mm_add_ps(fjx3,tx);
722 fjy3 = _mm_add_ps(fjy3,ty);
723 fjz3 = _mm_add_ps(fjz3,tz);
727 fjptrA = f+j_coord_offsetA;
728 fjptrB = f+j_coord_offsetB;
729 fjptrC = f+j_coord_offsetC;
730 fjptrD = f+j_coord_offsetD;
732 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
733 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
734 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
736 /* Inner loop uses 387 flops */
742 /* Get j neighbor index, and coordinate index */
743 jnrlistA = jjnr[jidx];
744 jnrlistB = jjnr[jidx+1];
745 jnrlistC = jjnr[jidx+2];
746 jnrlistD = jjnr[jidx+3];
747 /* Sign of each element will be negative for non-real atoms.
748 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
749 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
751 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
752 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
753 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
754 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
755 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
756 j_coord_offsetA = DIM*jnrA;
757 j_coord_offsetB = DIM*jnrB;
758 j_coord_offsetC = DIM*jnrC;
759 j_coord_offsetD = DIM*jnrD;
761 /* load j atom coordinates */
762 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
763 x+j_coord_offsetC,x+j_coord_offsetD,
764 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
765 &jy2,&jz2,&jx3,&jy3,&jz3);
767 /* Calculate displacement vector */
768 dx00 = _mm_sub_ps(ix0,jx0);
769 dy00 = _mm_sub_ps(iy0,jy0);
770 dz00 = _mm_sub_ps(iz0,jz0);
771 dx11 = _mm_sub_ps(ix1,jx1);
772 dy11 = _mm_sub_ps(iy1,jy1);
773 dz11 = _mm_sub_ps(iz1,jz1);
774 dx12 = _mm_sub_ps(ix1,jx2);
775 dy12 = _mm_sub_ps(iy1,jy2);
776 dz12 = _mm_sub_ps(iz1,jz2);
777 dx13 = _mm_sub_ps(ix1,jx3);
778 dy13 = _mm_sub_ps(iy1,jy3);
779 dz13 = _mm_sub_ps(iz1,jz3);
780 dx21 = _mm_sub_ps(ix2,jx1);
781 dy21 = _mm_sub_ps(iy2,jy1);
782 dz21 = _mm_sub_ps(iz2,jz1);
783 dx22 = _mm_sub_ps(ix2,jx2);
784 dy22 = _mm_sub_ps(iy2,jy2);
785 dz22 = _mm_sub_ps(iz2,jz2);
786 dx23 = _mm_sub_ps(ix2,jx3);
787 dy23 = _mm_sub_ps(iy2,jy3);
788 dz23 = _mm_sub_ps(iz2,jz3);
789 dx31 = _mm_sub_ps(ix3,jx1);
790 dy31 = _mm_sub_ps(iy3,jy1);
791 dz31 = _mm_sub_ps(iz3,jz1);
792 dx32 = _mm_sub_ps(ix3,jx2);
793 dy32 = _mm_sub_ps(iy3,jy2);
794 dz32 = _mm_sub_ps(iz3,jz2);
795 dx33 = _mm_sub_ps(ix3,jx3);
796 dy33 = _mm_sub_ps(iy3,jy3);
797 dz33 = _mm_sub_ps(iz3,jz3);
799 /* Calculate squared distance and things based on it */
800 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
801 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
802 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
803 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
804 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
805 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
806 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
807 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
808 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
809 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
811 rinv00 = gmx_mm_invsqrt_ps(rsq00);
812 rinv11 = gmx_mm_invsqrt_ps(rsq11);
813 rinv12 = gmx_mm_invsqrt_ps(rsq12);
814 rinv13 = gmx_mm_invsqrt_ps(rsq13);
815 rinv21 = gmx_mm_invsqrt_ps(rsq21);
816 rinv22 = gmx_mm_invsqrt_ps(rsq22);
817 rinv23 = gmx_mm_invsqrt_ps(rsq23);
818 rinv31 = gmx_mm_invsqrt_ps(rsq31);
819 rinv32 = gmx_mm_invsqrt_ps(rsq32);
820 rinv33 = gmx_mm_invsqrt_ps(rsq33);
822 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
823 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
824 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
825 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
826 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
827 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
828 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
829 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
830 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
832 fjx0 = _mm_setzero_ps();
833 fjy0 = _mm_setzero_ps();
834 fjz0 = _mm_setzero_ps();
835 fjx1 = _mm_setzero_ps();
836 fjy1 = _mm_setzero_ps();
837 fjz1 = _mm_setzero_ps();
838 fjx2 = _mm_setzero_ps();
839 fjy2 = _mm_setzero_ps();
840 fjz2 = _mm_setzero_ps();
841 fjx3 = _mm_setzero_ps();
842 fjy3 = _mm_setzero_ps();
843 fjz3 = _mm_setzero_ps();
845 /**************************
846 * CALCULATE INTERACTIONS *
847 **************************/
849 if (gmx_mm_any_lt(rsq00,rcutoff2))
852 r00 = _mm_mul_ps(rsq00,rinv00);
853 r00 = _mm_andnot_ps(dummy_mask,r00);
855 /* Calculate table index by multiplying r with table scale and truncate to integer */
856 rt = _mm_mul_ps(r00,vftabscale);
857 vfitab = _mm_cvttps_epi32(rt);
858 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
859 vfitab = _mm_slli_epi32(vfitab,3);
861 /* CUBIC SPLINE TABLE DISPERSION */
862 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
863 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
864 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
865 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
866 _MM_TRANSPOSE4_PS(Y,F,G,H);
867 Heps = _mm_mul_ps(vfeps,H);
868 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
869 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
870 vvdw6 = _mm_mul_ps(c6_00,VV);
871 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
872 fvdw6 = _mm_mul_ps(c6_00,FF);
874 /* CUBIC SPLINE TABLE REPULSION */
875 vfitab = _mm_add_epi32(vfitab,ifour);
876 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
877 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
878 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
879 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
880 _MM_TRANSPOSE4_PS(Y,F,G,H);
881 Heps = _mm_mul_ps(vfeps,H);
882 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
883 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
884 vvdw12 = _mm_mul_ps(c12_00,VV);
885 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
886 fvdw12 = _mm_mul_ps(c12_00,FF);
887 vvdw = _mm_add_ps(vvdw12,vvdw6);
888 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
890 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
892 /* Update potential sum for this i atom from the interaction with this j atom. */
893 vvdw = _mm_and_ps(vvdw,cutoff_mask);
894 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
895 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
899 fscal = _mm_and_ps(fscal,cutoff_mask);
901 fscal = _mm_andnot_ps(dummy_mask,fscal);
903 /* Calculate temporary vectorial force */
904 tx = _mm_mul_ps(fscal,dx00);
905 ty = _mm_mul_ps(fscal,dy00);
906 tz = _mm_mul_ps(fscal,dz00);
908 /* Update vectorial force */
909 fix0 = _mm_add_ps(fix0,tx);
910 fiy0 = _mm_add_ps(fiy0,ty);
911 fiz0 = _mm_add_ps(fiz0,tz);
913 fjx0 = _mm_add_ps(fjx0,tx);
914 fjy0 = _mm_add_ps(fjy0,ty);
915 fjz0 = _mm_add_ps(fjz0,tz);
919 /**************************
920 * CALCULATE INTERACTIONS *
921 **************************/
923 if (gmx_mm_any_lt(rsq11,rcutoff2))
926 /* REACTION-FIELD ELECTROSTATICS */
927 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
928 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
930 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
932 /* Update potential sum for this i atom from the interaction with this j atom. */
933 velec = _mm_and_ps(velec,cutoff_mask);
934 velec = _mm_andnot_ps(dummy_mask,velec);
935 velecsum = _mm_add_ps(velecsum,velec);
939 fscal = _mm_and_ps(fscal,cutoff_mask);
941 fscal = _mm_andnot_ps(dummy_mask,fscal);
943 /* Calculate temporary vectorial force */
944 tx = _mm_mul_ps(fscal,dx11);
945 ty = _mm_mul_ps(fscal,dy11);
946 tz = _mm_mul_ps(fscal,dz11);
948 /* Update vectorial force */
949 fix1 = _mm_add_ps(fix1,tx);
950 fiy1 = _mm_add_ps(fiy1,ty);
951 fiz1 = _mm_add_ps(fiz1,tz);
953 fjx1 = _mm_add_ps(fjx1,tx);
954 fjy1 = _mm_add_ps(fjy1,ty);
955 fjz1 = _mm_add_ps(fjz1,tz);
959 /**************************
960 * CALCULATE INTERACTIONS *
961 **************************/
963 if (gmx_mm_any_lt(rsq12,rcutoff2))
966 /* REACTION-FIELD ELECTROSTATICS */
967 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
968 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
970 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
972 /* Update potential sum for this i atom from the interaction with this j atom. */
973 velec = _mm_and_ps(velec,cutoff_mask);
974 velec = _mm_andnot_ps(dummy_mask,velec);
975 velecsum = _mm_add_ps(velecsum,velec);
979 fscal = _mm_and_ps(fscal,cutoff_mask);
981 fscal = _mm_andnot_ps(dummy_mask,fscal);
983 /* Calculate temporary vectorial force */
984 tx = _mm_mul_ps(fscal,dx12);
985 ty = _mm_mul_ps(fscal,dy12);
986 tz = _mm_mul_ps(fscal,dz12);
988 /* Update vectorial force */
989 fix1 = _mm_add_ps(fix1,tx);
990 fiy1 = _mm_add_ps(fiy1,ty);
991 fiz1 = _mm_add_ps(fiz1,tz);
993 fjx2 = _mm_add_ps(fjx2,tx);
994 fjy2 = _mm_add_ps(fjy2,ty);
995 fjz2 = _mm_add_ps(fjz2,tz);
999 /**************************
1000 * CALCULATE INTERACTIONS *
1001 **************************/
1003 if (gmx_mm_any_lt(rsq13,rcutoff2))
1006 /* REACTION-FIELD ELECTROSTATICS */
1007 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
1008 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1010 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1012 /* Update potential sum for this i atom from the interaction with this j atom. */
1013 velec = _mm_and_ps(velec,cutoff_mask);
1014 velec = _mm_andnot_ps(dummy_mask,velec);
1015 velecsum = _mm_add_ps(velecsum,velec);
1019 fscal = _mm_and_ps(fscal,cutoff_mask);
1021 fscal = _mm_andnot_ps(dummy_mask,fscal);
1023 /* Calculate temporary vectorial force */
1024 tx = _mm_mul_ps(fscal,dx13);
1025 ty = _mm_mul_ps(fscal,dy13);
1026 tz = _mm_mul_ps(fscal,dz13);
1028 /* Update vectorial force */
1029 fix1 = _mm_add_ps(fix1,tx);
1030 fiy1 = _mm_add_ps(fiy1,ty);
1031 fiz1 = _mm_add_ps(fiz1,tz);
1033 fjx3 = _mm_add_ps(fjx3,tx);
1034 fjy3 = _mm_add_ps(fjy3,ty);
1035 fjz3 = _mm_add_ps(fjz3,tz);
1039 /**************************
1040 * CALCULATE INTERACTIONS *
1041 **************************/
1043 if (gmx_mm_any_lt(rsq21,rcutoff2))
1046 /* REACTION-FIELD ELECTROSTATICS */
1047 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
1048 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1050 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1052 /* Update potential sum for this i atom from the interaction with this j atom. */
1053 velec = _mm_and_ps(velec,cutoff_mask);
1054 velec = _mm_andnot_ps(dummy_mask,velec);
1055 velecsum = _mm_add_ps(velecsum,velec);
1059 fscal = _mm_and_ps(fscal,cutoff_mask);
1061 fscal = _mm_andnot_ps(dummy_mask,fscal);
1063 /* Calculate temporary vectorial force */
1064 tx = _mm_mul_ps(fscal,dx21);
1065 ty = _mm_mul_ps(fscal,dy21);
1066 tz = _mm_mul_ps(fscal,dz21);
1068 /* Update vectorial force */
1069 fix2 = _mm_add_ps(fix2,tx);
1070 fiy2 = _mm_add_ps(fiy2,ty);
1071 fiz2 = _mm_add_ps(fiz2,tz);
1073 fjx1 = _mm_add_ps(fjx1,tx);
1074 fjy1 = _mm_add_ps(fjy1,ty);
1075 fjz1 = _mm_add_ps(fjz1,tz);
1079 /**************************
1080 * CALCULATE INTERACTIONS *
1081 **************************/
1083 if (gmx_mm_any_lt(rsq22,rcutoff2))
1086 /* REACTION-FIELD ELECTROSTATICS */
1087 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
1088 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1090 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1092 /* Update potential sum for this i atom from the interaction with this j atom. */
1093 velec = _mm_and_ps(velec,cutoff_mask);
1094 velec = _mm_andnot_ps(dummy_mask,velec);
1095 velecsum = _mm_add_ps(velecsum,velec);
1099 fscal = _mm_and_ps(fscal,cutoff_mask);
1101 fscal = _mm_andnot_ps(dummy_mask,fscal);
1103 /* Calculate temporary vectorial force */
1104 tx = _mm_mul_ps(fscal,dx22);
1105 ty = _mm_mul_ps(fscal,dy22);
1106 tz = _mm_mul_ps(fscal,dz22);
1108 /* Update vectorial force */
1109 fix2 = _mm_add_ps(fix2,tx);
1110 fiy2 = _mm_add_ps(fiy2,ty);
1111 fiz2 = _mm_add_ps(fiz2,tz);
1113 fjx2 = _mm_add_ps(fjx2,tx);
1114 fjy2 = _mm_add_ps(fjy2,ty);
1115 fjz2 = _mm_add_ps(fjz2,tz);
1119 /**************************
1120 * CALCULATE INTERACTIONS *
1121 **************************/
1123 if (gmx_mm_any_lt(rsq23,rcutoff2))
1126 /* REACTION-FIELD ELECTROSTATICS */
1127 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
1128 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1130 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1132 /* Update potential sum for this i atom from the interaction with this j atom. */
1133 velec = _mm_and_ps(velec,cutoff_mask);
1134 velec = _mm_andnot_ps(dummy_mask,velec);
1135 velecsum = _mm_add_ps(velecsum,velec);
1139 fscal = _mm_and_ps(fscal,cutoff_mask);
1141 fscal = _mm_andnot_ps(dummy_mask,fscal);
1143 /* Calculate temporary vectorial force */
1144 tx = _mm_mul_ps(fscal,dx23);
1145 ty = _mm_mul_ps(fscal,dy23);
1146 tz = _mm_mul_ps(fscal,dz23);
1148 /* Update vectorial force */
1149 fix2 = _mm_add_ps(fix2,tx);
1150 fiy2 = _mm_add_ps(fiy2,ty);
1151 fiz2 = _mm_add_ps(fiz2,tz);
1153 fjx3 = _mm_add_ps(fjx3,tx);
1154 fjy3 = _mm_add_ps(fjy3,ty);
1155 fjz3 = _mm_add_ps(fjz3,tz);
1159 /**************************
1160 * CALCULATE INTERACTIONS *
1161 **************************/
1163 if (gmx_mm_any_lt(rsq31,rcutoff2))
1166 /* REACTION-FIELD ELECTROSTATICS */
1167 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
1168 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1170 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1172 /* Update potential sum for this i atom from the interaction with this j atom. */
1173 velec = _mm_and_ps(velec,cutoff_mask);
1174 velec = _mm_andnot_ps(dummy_mask,velec);
1175 velecsum = _mm_add_ps(velecsum,velec);
1179 fscal = _mm_and_ps(fscal,cutoff_mask);
1181 fscal = _mm_andnot_ps(dummy_mask,fscal);
1183 /* Calculate temporary vectorial force */
1184 tx = _mm_mul_ps(fscal,dx31);
1185 ty = _mm_mul_ps(fscal,dy31);
1186 tz = _mm_mul_ps(fscal,dz31);
1188 /* Update vectorial force */
1189 fix3 = _mm_add_ps(fix3,tx);
1190 fiy3 = _mm_add_ps(fiy3,ty);
1191 fiz3 = _mm_add_ps(fiz3,tz);
1193 fjx1 = _mm_add_ps(fjx1,tx);
1194 fjy1 = _mm_add_ps(fjy1,ty);
1195 fjz1 = _mm_add_ps(fjz1,tz);
1199 /**************************
1200 * CALCULATE INTERACTIONS *
1201 **************************/
1203 if (gmx_mm_any_lt(rsq32,rcutoff2))
1206 /* REACTION-FIELD ELECTROSTATICS */
1207 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
1208 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1210 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1212 /* Update potential sum for this i atom from the interaction with this j atom. */
1213 velec = _mm_and_ps(velec,cutoff_mask);
1214 velec = _mm_andnot_ps(dummy_mask,velec);
1215 velecsum = _mm_add_ps(velecsum,velec);
1219 fscal = _mm_and_ps(fscal,cutoff_mask);
1221 fscal = _mm_andnot_ps(dummy_mask,fscal);
1223 /* Calculate temporary vectorial force */
1224 tx = _mm_mul_ps(fscal,dx32);
1225 ty = _mm_mul_ps(fscal,dy32);
1226 tz = _mm_mul_ps(fscal,dz32);
1228 /* Update vectorial force */
1229 fix3 = _mm_add_ps(fix3,tx);
1230 fiy3 = _mm_add_ps(fiy3,ty);
1231 fiz3 = _mm_add_ps(fiz3,tz);
1233 fjx2 = _mm_add_ps(fjx2,tx);
1234 fjy2 = _mm_add_ps(fjy2,ty);
1235 fjz2 = _mm_add_ps(fjz2,tz);
1239 /**************************
1240 * CALCULATE INTERACTIONS *
1241 **************************/
1243 if (gmx_mm_any_lt(rsq33,rcutoff2))
1246 /* REACTION-FIELD ELECTROSTATICS */
1247 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
1248 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1250 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1252 /* Update potential sum for this i atom from the interaction with this j atom. */
1253 velec = _mm_and_ps(velec,cutoff_mask);
1254 velec = _mm_andnot_ps(dummy_mask,velec);
1255 velecsum = _mm_add_ps(velecsum,velec);
1259 fscal = _mm_and_ps(fscal,cutoff_mask);
1261 fscal = _mm_andnot_ps(dummy_mask,fscal);
1263 /* Calculate temporary vectorial force */
1264 tx = _mm_mul_ps(fscal,dx33);
1265 ty = _mm_mul_ps(fscal,dy33);
1266 tz = _mm_mul_ps(fscal,dz33);
1268 /* Update vectorial force */
1269 fix3 = _mm_add_ps(fix3,tx);
1270 fiy3 = _mm_add_ps(fiy3,ty);
1271 fiz3 = _mm_add_ps(fiz3,tz);
1273 fjx3 = _mm_add_ps(fjx3,tx);
1274 fjy3 = _mm_add_ps(fjy3,ty);
1275 fjz3 = _mm_add_ps(fjz3,tz);
1279 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1280 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1281 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1282 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1284 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1285 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1286 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1288 /* Inner loop uses 388 flops */
1291 /* End of innermost loop */
1293 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1294 f+i_coord_offset,fshift+i_shift_offset);
1297 /* Update potential energies */
1298 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1299 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1301 /* Increment number of inner iterations */
1302 inneriter += j_index_end - j_index_start;
1304 /* Outer loop uses 26 flops */
1307 /* Increment number of outer iterations */
1310 /* Update outer/inner flops */
1312 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*388);
1315 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_sse2_single
1316 * Electrostatics interaction: ReactionField
1317 * VdW interaction: CubicSplineTable
1318 * Geometry: Water4-Water4
1319 * Calculate force/pot: Force
1322 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_sse2_single
1323 (t_nblist * gmx_restrict nlist,
1324 rvec * gmx_restrict xx,
1325 rvec * gmx_restrict ff,
1326 t_forcerec * gmx_restrict fr,
1327 t_mdatoms * gmx_restrict mdatoms,
1328 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1329 t_nrnb * gmx_restrict nrnb)
1331 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1332 * just 0 for non-waters.
1333 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1334 * jnr indices corresponding to data put in the four positions in the SIMD register.
1336 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1337 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1338 int jnrA,jnrB,jnrC,jnrD;
1339 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1340 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1341 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1342 real rcutoff_scalar;
1343 real *shiftvec,*fshift,*x,*f;
1344 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1345 real scratch[4*DIM];
1346 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1348 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1350 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1352 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1354 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1355 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1356 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1357 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1358 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1359 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1360 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1361 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1362 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1363 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1364 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1365 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1366 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1367 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1368 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1369 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1370 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1371 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1372 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1373 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1376 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1379 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1380 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1382 __m128i ifour = _mm_set1_epi32(4);
1383 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1385 __m128 dummy_mask,cutoff_mask;
1386 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1387 __m128 one = _mm_set1_ps(1.0);
1388 __m128 two = _mm_set1_ps(2.0);
1394 jindex = nlist->jindex;
1396 shiftidx = nlist->shift;
1398 shiftvec = fr->shift_vec[0];
1399 fshift = fr->fshift[0];
1400 facel = _mm_set1_ps(fr->epsfac);
1401 charge = mdatoms->chargeA;
1402 krf = _mm_set1_ps(fr->ic->k_rf);
1403 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1404 crf = _mm_set1_ps(fr->ic->c_rf);
1405 nvdwtype = fr->ntype;
1406 vdwparam = fr->nbfp;
1407 vdwtype = mdatoms->typeA;
1409 vftab = kernel_data->table_vdw->data;
1410 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1412 /* Setup water-specific parameters */
1413 inr = nlist->iinr[0];
1414 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1415 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1416 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1417 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1419 jq1 = _mm_set1_ps(charge[inr+1]);
1420 jq2 = _mm_set1_ps(charge[inr+2]);
1421 jq3 = _mm_set1_ps(charge[inr+3]);
1422 vdwjidx0A = 2*vdwtype[inr+0];
1423 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1424 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1425 qq11 = _mm_mul_ps(iq1,jq1);
1426 qq12 = _mm_mul_ps(iq1,jq2);
1427 qq13 = _mm_mul_ps(iq1,jq3);
1428 qq21 = _mm_mul_ps(iq2,jq1);
1429 qq22 = _mm_mul_ps(iq2,jq2);
1430 qq23 = _mm_mul_ps(iq2,jq3);
1431 qq31 = _mm_mul_ps(iq3,jq1);
1432 qq32 = _mm_mul_ps(iq3,jq2);
1433 qq33 = _mm_mul_ps(iq3,jq3);
1435 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1436 rcutoff_scalar = fr->rcoulomb;
1437 rcutoff = _mm_set1_ps(rcutoff_scalar);
1438 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1440 /* Avoid stupid compiler warnings */
1441 jnrA = jnrB = jnrC = jnrD = 0;
1442 j_coord_offsetA = 0;
1443 j_coord_offsetB = 0;
1444 j_coord_offsetC = 0;
1445 j_coord_offsetD = 0;
1450 for(iidx=0;iidx<4*DIM;iidx++)
1452 scratch[iidx] = 0.0;
1455 /* Start outer loop over neighborlists */
1456 for(iidx=0; iidx<nri; iidx++)
1458 /* Load shift vector for this list */
1459 i_shift_offset = DIM*shiftidx[iidx];
1461 /* Load limits for loop over neighbors */
1462 j_index_start = jindex[iidx];
1463 j_index_end = jindex[iidx+1];
1465 /* Get outer coordinate index */
1467 i_coord_offset = DIM*inr;
1469 /* Load i particle coords and add shift vector */
1470 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1471 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1473 fix0 = _mm_setzero_ps();
1474 fiy0 = _mm_setzero_ps();
1475 fiz0 = _mm_setzero_ps();
1476 fix1 = _mm_setzero_ps();
1477 fiy1 = _mm_setzero_ps();
1478 fiz1 = _mm_setzero_ps();
1479 fix2 = _mm_setzero_ps();
1480 fiy2 = _mm_setzero_ps();
1481 fiz2 = _mm_setzero_ps();
1482 fix3 = _mm_setzero_ps();
1483 fiy3 = _mm_setzero_ps();
1484 fiz3 = _mm_setzero_ps();
1486 /* Start inner kernel loop */
1487 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1490 /* Get j neighbor index, and coordinate index */
1492 jnrB = jjnr[jidx+1];
1493 jnrC = jjnr[jidx+2];
1494 jnrD = jjnr[jidx+3];
1495 j_coord_offsetA = DIM*jnrA;
1496 j_coord_offsetB = DIM*jnrB;
1497 j_coord_offsetC = DIM*jnrC;
1498 j_coord_offsetD = DIM*jnrD;
1500 /* load j atom coordinates */
1501 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1502 x+j_coord_offsetC,x+j_coord_offsetD,
1503 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1504 &jy2,&jz2,&jx3,&jy3,&jz3);
1506 /* Calculate displacement vector */
1507 dx00 = _mm_sub_ps(ix0,jx0);
1508 dy00 = _mm_sub_ps(iy0,jy0);
1509 dz00 = _mm_sub_ps(iz0,jz0);
1510 dx11 = _mm_sub_ps(ix1,jx1);
1511 dy11 = _mm_sub_ps(iy1,jy1);
1512 dz11 = _mm_sub_ps(iz1,jz1);
1513 dx12 = _mm_sub_ps(ix1,jx2);
1514 dy12 = _mm_sub_ps(iy1,jy2);
1515 dz12 = _mm_sub_ps(iz1,jz2);
1516 dx13 = _mm_sub_ps(ix1,jx3);
1517 dy13 = _mm_sub_ps(iy1,jy3);
1518 dz13 = _mm_sub_ps(iz1,jz3);
1519 dx21 = _mm_sub_ps(ix2,jx1);
1520 dy21 = _mm_sub_ps(iy2,jy1);
1521 dz21 = _mm_sub_ps(iz2,jz1);
1522 dx22 = _mm_sub_ps(ix2,jx2);
1523 dy22 = _mm_sub_ps(iy2,jy2);
1524 dz22 = _mm_sub_ps(iz2,jz2);
1525 dx23 = _mm_sub_ps(ix2,jx3);
1526 dy23 = _mm_sub_ps(iy2,jy3);
1527 dz23 = _mm_sub_ps(iz2,jz3);
1528 dx31 = _mm_sub_ps(ix3,jx1);
1529 dy31 = _mm_sub_ps(iy3,jy1);
1530 dz31 = _mm_sub_ps(iz3,jz1);
1531 dx32 = _mm_sub_ps(ix3,jx2);
1532 dy32 = _mm_sub_ps(iy3,jy2);
1533 dz32 = _mm_sub_ps(iz3,jz2);
1534 dx33 = _mm_sub_ps(ix3,jx3);
1535 dy33 = _mm_sub_ps(iy3,jy3);
1536 dz33 = _mm_sub_ps(iz3,jz3);
1538 /* Calculate squared distance and things based on it */
1539 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1540 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1541 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1542 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1543 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1544 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1545 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1546 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1547 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1548 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1550 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1551 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1552 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1553 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1554 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1555 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1556 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1557 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1558 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1559 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1561 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1562 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1563 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1564 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1565 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1566 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1567 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1568 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1569 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1571 fjx0 = _mm_setzero_ps();
1572 fjy0 = _mm_setzero_ps();
1573 fjz0 = _mm_setzero_ps();
1574 fjx1 = _mm_setzero_ps();
1575 fjy1 = _mm_setzero_ps();
1576 fjz1 = _mm_setzero_ps();
1577 fjx2 = _mm_setzero_ps();
1578 fjy2 = _mm_setzero_ps();
1579 fjz2 = _mm_setzero_ps();
1580 fjx3 = _mm_setzero_ps();
1581 fjy3 = _mm_setzero_ps();
1582 fjz3 = _mm_setzero_ps();
1584 /**************************
1585 * CALCULATE INTERACTIONS *
1586 **************************/
1588 if (gmx_mm_any_lt(rsq00,rcutoff2))
1591 r00 = _mm_mul_ps(rsq00,rinv00);
1593 /* Calculate table index by multiplying r with table scale and truncate to integer */
1594 rt = _mm_mul_ps(r00,vftabscale);
1595 vfitab = _mm_cvttps_epi32(rt);
1596 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1597 vfitab = _mm_slli_epi32(vfitab,3);
1599 /* CUBIC SPLINE TABLE DISPERSION */
1600 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1601 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1602 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1603 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1604 _MM_TRANSPOSE4_PS(Y,F,G,H);
1605 Heps = _mm_mul_ps(vfeps,H);
1606 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1607 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1608 fvdw6 = _mm_mul_ps(c6_00,FF);
1610 /* CUBIC SPLINE TABLE REPULSION */
1611 vfitab = _mm_add_epi32(vfitab,ifour);
1612 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1613 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1614 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1615 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1616 _MM_TRANSPOSE4_PS(Y,F,G,H);
1617 Heps = _mm_mul_ps(vfeps,H);
1618 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1619 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1620 fvdw12 = _mm_mul_ps(c12_00,FF);
1621 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1623 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1627 fscal = _mm_and_ps(fscal,cutoff_mask);
1629 /* Calculate temporary vectorial force */
1630 tx = _mm_mul_ps(fscal,dx00);
1631 ty = _mm_mul_ps(fscal,dy00);
1632 tz = _mm_mul_ps(fscal,dz00);
1634 /* Update vectorial force */
1635 fix0 = _mm_add_ps(fix0,tx);
1636 fiy0 = _mm_add_ps(fiy0,ty);
1637 fiz0 = _mm_add_ps(fiz0,tz);
1639 fjx0 = _mm_add_ps(fjx0,tx);
1640 fjy0 = _mm_add_ps(fjy0,ty);
1641 fjz0 = _mm_add_ps(fjz0,tz);
1645 /**************************
1646 * CALCULATE INTERACTIONS *
1647 **************************/
1649 if (gmx_mm_any_lt(rsq11,rcutoff2))
1652 /* REACTION-FIELD ELECTROSTATICS */
1653 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1655 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1659 fscal = _mm_and_ps(fscal,cutoff_mask);
1661 /* Calculate temporary vectorial force */
1662 tx = _mm_mul_ps(fscal,dx11);
1663 ty = _mm_mul_ps(fscal,dy11);
1664 tz = _mm_mul_ps(fscal,dz11);
1666 /* Update vectorial force */
1667 fix1 = _mm_add_ps(fix1,tx);
1668 fiy1 = _mm_add_ps(fiy1,ty);
1669 fiz1 = _mm_add_ps(fiz1,tz);
1671 fjx1 = _mm_add_ps(fjx1,tx);
1672 fjy1 = _mm_add_ps(fjy1,ty);
1673 fjz1 = _mm_add_ps(fjz1,tz);
1677 /**************************
1678 * CALCULATE INTERACTIONS *
1679 **************************/
1681 if (gmx_mm_any_lt(rsq12,rcutoff2))
1684 /* REACTION-FIELD ELECTROSTATICS */
1685 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1687 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1691 fscal = _mm_and_ps(fscal,cutoff_mask);
1693 /* Calculate temporary vectorial force */
1694 tx = _mm_mul_ps(fscal,dx12);
1695 ty = _mm_mul_ps(fscal,dy12);
1696 tz = _mm_mul_ps(fscal,dz12);
1698 /* Update vectorial force */
1699 fix1 = _mm_add_ps(fix1,tx);
1700 fiy1 = _mm_add_ps(fiy1,ty);
1701 fiz1 = _mm_add_ps(fiz1,tz);
1703 fjx2 = _mm_add_ps(fjx2,tx);
1704 fjy2 = _mm_add_ps(fjy2,ty);
1705 fjz2 = _mm_add_ps(fjz2,tz);
1709 /**************************
1710 * CALCULATE INTERACTIONS *
1711 **************************/
1713 if (gmx_mm_any_lt(rsq13,rcutoff2))
1716 /* REACTION-FIELD ELECTROSTATICS */
1717 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1719 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1723 fscal = _mm_and_ps(fscal,cutoff_mask);
1725 /* Calculate temporary vectorial force */
1726 tx = _mm_mul_ps(fscal,dx13);
1727 ty = _mm_mul_ps(fscal,dy13);
1728 tz = _mm_mul_ps(fscal,dz13);
1730 /* Update vectorial force */
1731 fix1 = _mm_add_ps(fix1,tx);
1732 fiy1 = _mm_add_ps(fiy1,ty);
1733 fiz1 = _mm_add_ps(fiz1,tz);
1735 fjx3 = _mm_add_ps(fjx3,tx);
1736 fjy3 = _mm_add_ps(fjy3,ty);
1737 fjz3 = _mm_add_ps(fjz3,tz);
1741 /**************************
1742 * CALCULATE INTERACTIONS *
1743 **************************/
1745 if (gmx_mm_any_lt(rsq21,rcutoff2))
1748 /* REACTION-FIELD ELECTROSTATICS */
1749 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1751 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1755 fscal = _mm_and_ps(fscal,cutoff_mask);
1757 /* Calculate temporary vectorial force */
1758 tx = _mm_mul_ps(fscal,dx21);
1759 ty = _mm_mul_ps(fscal,dy21);
1760 tz = _mm_mul_ps(fscal,dz21);
1762 /* Update vectorial force */
1763 fix2 = _mm_add_ps(fix2,tx);
1764 fiy2 = _mm_add_ps(fiy2,ty);
1765 fiz2 = _mm_add_ps(fiz2,tz);
1767 fjx1 = _mm_add_ps(fjx1,tx);
1768 fjy1 = _mm_add_ps(fjy1,ty);
1769 fjz1 = _mm_add_ps(fjz1,tz);
1773 /**************************
1774 * CALCULATE INTERACTIONS *
1775 **************************/
1777 if (gmx_mm_any_lt(rsq22,rcutoff2))
1780 /* REACTION-FIELD ELECTROSTATICS */
1781 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1783 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1787 fscal = _mm_and_ps(fscal,cutoff_mask);
1789 /* Calculate temporary vectorial force */
1790 tx = _mm_mul_ps(fscal,dx22);
1791 ty = _mm_mul_ps(fscal,dy22);
1792 tz = _mm_mul_ps(fscal,dz22);
1794 /* Update vectorial force */
1795 fix2 = _mm_add_ps(fix2,tx);
1796 fiy2 = _mm_add_ps(fiy2,ty);
1797 fiz2 = _mm_add_ps(fiz2,tz);
1799 fjx2 = _mm_add_ps(fjx2,tx);
1800 fjy2 = _mm_add_ps(fjy2,ty);
1801 fjz2 = _mm_add_ps(fjz2,tz);
1805 /**************************
1806 * CALCULATE INTERACTIONS *
1807 **************************/
1809 if (gmx_mm_any_lt(rsq23,rcutoff2))
1812 /* REACTION-FIELD ELECTROSTATICS */
1813 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1815 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1819 fscal = _mm_and_ps(fscal,cutoff_mask);
1821 /* Calculate temporary vectorial force */
1822 tx = _mm_mul_ps(fscal,dx23);
1823 ty = _mm_mul_ps(fscal,dy23);
1824 tz = _mm_mul_ps(fscal,dz23);
1826 /* Update vectorial force */
1827 fix2 = _mm_add_ps(fix2,tx);
1828 fiy2 = _mm_add_ps(fiy2,ty);
1829 fiz2 = _mm_add_ps(fiz2,tz);
1831 fjx3 = _mm_add_ps(fjx3,tx);
1832 fjy3 = _mm_add_ps(fjy3,ty);
1833 fjz3 = _mm_add_ps(fjz3,tz);
1837 /**************************
1838 * CALCULATE INTERACTIONS *
1839 **************************/
1841 if (gmx_mm_any_lt(rsq31,rcutoff2))
1844 /* REACTION-FIELD ELECTROSTATICS */
1845 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1847 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1851 fscal = _mm_and_ps(fscal,cutoff_mask);
1853 /* Calculate temporary vectorial force */
1854 tx = _mm_mul_ps(fscal,dx31);
1855 ty = _mm_mul_ps(fscal,dy31);
1856 tz = _mm_mul_ps(fscal,dz31);
1858 /* Update vectorial force */
1859 fix3 = _mm_add_ps(fix3,tx);
1860 fiy3 = _mm_add_ps(fiy3,ty);
1861 fiz3 = _mm_add_ps(fiz3,tz);
1863 fjx1 = _mm_add_ps(fjx1,tx);
1864 fjy1 = _mm_add_ps(fjy1,ty);
1865 fjz1 = _mm_add_ps(fjz1,tz);
1869 /**************************
1870 * CALCULATE INTERACTIONS *
1871 **************************/
1873 if (gmx_mm_any_lt(rsq32,rcutoff2))
1876 /* REACTION-FIELD ELECTROSTATICS */
1877 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1879 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1883 fscal = _mm_and_ps(fscal,cutoff_mask);
1885 /* Calculate temporary vectorial force */
1886 tx = _mm_mul_ps(fscal,dx32);
1887 ty = _mm_mul_ps(fscal,dy32);
1888 tz = _mm_mul_ps(fscal,dz32);
1890 /* Update vectorial force */
1891 fix3 = _mm_add_ps(fix3,tx);
1892 fiy3 = _mm_add_ps(fiy3,ty);
1893 fiz3 = _mm_add_ps(fiz3,tz);
1895 fjx2 = _mm_add_ps(fjx2,tx);
1896 fjy2 = _mm_add_ps(fjy2,ty);
1897 fjz2 = _mm_add_ps(fjz2,tz);
1901 /**************************
1902 * CALCULATE INTERACTIONS *
1903 **************************/
1905 if (gmx_mm_any_lt(rsq33,rcutoff2))
1908 /* REACTION-FIELD ELECTROSTATICS */
1909 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1911 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1915 fscal = _mm_and_ps(fscal,cutoff_mask);
1917 /* Calculate temporary vectorial force */
1918 tx = _mm_mul_ps(fscal,dx33);
1919 ty = _mm_mul_ps(fscal,dy33);
1920 tz = _mm_mul_ps(fscal,dz33);
1922 /* Update vectorial force */
1923 fix3 = _mm_add_ps(fix3,tx);
1924 fiy3 = _mm_add_ps(fiy3,ty);
1925 fiz3 = _mm_add_ps(fiz3,tz);
1927 fjx3 = _mm_add_ps(fjx3,tx);
1928 fjy3 = _mm_add_ps(fjy3,ty);
1929 fjz3 = _mm_add_ps(fjz3,tz);
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 324 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 rinv00 = gmx_mm_invsqrt_ps(rsq00);
2018 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2019 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2020 rinv13 = gmx_mm_invsqrt_ps(rsq13);
2021 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2022 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2023 rinv23 = gmx_mm_invsqrt_ps(rsq23);
2024 rinv31 = gmx_mm_invsqrt_ps(rsq31);
2025 rinv32 = gmx_mm_invsqrt_ps(rsq32);
2026 rinv33 = gmx_mm_invsqrt_ps(rsq33);
2028 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
2029 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2030 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
2031 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2032 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2033 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
2034 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
2035 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
2036 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
2038 fjx0 = _mm_setzero_ps();
2039 fjy0 = _mm_setzero_ps();
2040 fjz0 = _mm_setzero_ps();
2041 fjx1 = _mm_setzero_ps();
2042 fjy1 = _mm_setzero_ps();
2043 fjz1 = _mm_setzero_ps();
2044 fjx2 = _mm_setzero_ps();
2045 fjy2 = _mm_setzero_ps();
2046 fjz2 = _mm_setzero_ps();
2047 fjx3 = _mm_setzero_ps();
2048 fjy3 = _mm_setzero_ps();
2049 fjz3 = _mm_setzero_ps();
2051 /**************************
2052 * CALCULATE INTERACTIONS *
2053 **************************/
2055 if (gmx_mm_any_lt(rsq00,rcutoff2))
2058 r00 = _mm_mul_ps(rsq00,rinv00);
2059 r00 = _mm_andnot_ps(dummy_mask,r00);
2061 /* Calculate table index by multiplying r with table scale and truncate to integer */
2062 rt = _mm_mul_ps(r00,vftabscale);
2063 vfitab = _mm_cvttps_epi32(rt);
2064 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2065 vfitab = _mm_slli_epi32(vfitab,3);
2067 /* CUBIC SPLINE TABLE DISPERSION */
2068 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2069 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2070 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2071 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2072 _MM_TRANSPOSE4_PS(Y,F,G,H);
2073 Heps = _mm_mul_ps(vfeps,H);
2074 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2075 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2076 fvdw6 = _mm_mul_ps(c6_00,FF);
2078 /* CUBIC SPLINE TABLE REPULSION */
2079 vfitab = _mm_add_epi32(vfitab,ifour);
2080 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2081 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2082 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2083 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2084 _MM_TRANSPOSE4_PS(Y,F,G,H);
2085 Heps = _mm_mul_ps(vfeps,H);
2086 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2087 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2088 fvdw12 = _mm_mul_ps(c12_00,FF);
2089 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
2091 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
2095 fscal = _mm_and_ps(fscal,cutoff_mask);
2097 fscal = _mm_andnot_ps(dummy_mask,fscal);
2099 /* Calculate temporary vectorial force */
2100 tx = _mm_mul_ps(fscal,dx00);
2101 ty = _mm_mul_ps(fscal,dy00);
2102 tz = _mm_mul_ps(fscal,dz00);
2104 /* Update vectorial force */
2105 fix0 = _mm_add_ps(fix0,tx);
2106 fiy0 = _mm_add_ps(fiy0,ty);
2107 fiz0 = _mm_add_ps(fiz0,tz);
2109 fjx0 = _mm_add_ps(fjx0,tx);
2110 fjy0 = _mm_add_ps(fjy0,ty);
2111 fjz0 = _mm_add_ps(fjz0,tz);
2115 /**************************
2116 * CALCULATE INTERACTIONS *
2117 **************************/
2119 if (gmx_mm_any_lt(rsq11,rcutoff2))
2122 /* REACTION-FIELD ELECTROSTATICS */
2123 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
2125 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2129 fscal = _mm_and_ps(fscal,cutoff_mask);
2131 fscal = _mm_andnot_ps(dummy_mask,fscal);
2133 /* Calculate temporary vectorial force */
2134 tx = _mm_mul_ps(fscal,dx11);
2135 ty = _mm_mul_ps(fscal,dy11);
2136 tz = _mm_mul_ps(fscal,dz11);
2138 /* Update vectorial force */
2139 fix1 = _mm_add_ps(fix1,tx);
2140 fiy1 = _mm_add_ps(fiy1,ty);
2141 fiz1 = _mm_add_ps(fiz1,tz);
2143 fjx1 = _mm_add_ps(fjx1,tx);
2144 fjy1 = _mm_add_ps(fjy1,ty);
2145 fjz1 = _mm_add_ps(fjz1,tz);
2149 /**************************
2150 * CALCULATE INTERACTIONS *
2151 **************************/
2153 if (gmx_mm_any_lt(rsq12,rcutoff2))
2156 /* REACTION-FIELD ELECTROSTATICS */
2157 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
2159 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2163 fscal = _mm_and_ps(fscal,cutoff_mask);
2165 fscal = _mm_andnot_ps(dummy_mask,fscal);
2167 /* Calculate temporary vectorial force */
2168 tx = _mm_mul_ps(fscal,dx12);
2169 ty = _mm_mul_ps(fscal,dy12);
2170 tz = _mm_mul_ps(fscal,dz12);
2172 /* Update vectorial force */
2173 fix1 = _mm_add_ps(fix1,tx);
2174 fiy1 = _mm_add_ps(fiy1,ty);
2175 fiz1 = _mm_add_ps(fiz1,tz);
2177 fjx2 = _mm_add_ps(fjx2,tx);
2178 fjy2 = _mm_add_ps(fjy2,ty);
2179 fjz2 = _mm_add_ps(fjz2,tz);
2183 /**************************
2184 * CALCULATE INTERACTIONS *
2185 **************************/
2187 if (gmx_mm_any_lt(rsq13,rcutoff2))
2190 /* REACTION-FIELD ELECTROSTATICS */
2191 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
2193 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
2197 fscal = _mm_and_ps(fscal,cutoff_mask);
2199 fscal = _mm_andnot_ps(dummy_mask,fscal);
2201 /* Calculate temporary vectorial force */
2202 tx = _mm_mul_ps(fscal,dx13);
2203 ty = _mm_mul_ps(fscal,dy13);
2204 tz = _mm_mul_ps(fscal,dz13);
2206 /* Update vectorial force */
2207 fix1 = _mm_add_ps(fix1,tx);
2208 fiy1 = _mm_add_ps(fiy1,ty);
2209 fiz1 = _mm_add_ps(fiz1,tz);
2211 fjx3 = _mm_add_ps(fjx3,tx);
2212 fjy3 = _mm_add_ps(fjy3,ty);
2213 fjz3 = _mm_add_ps(fjz3,tz);
2217 /**************************
2218 * CALCULATE INTERACTIONS *
2219 **************************/
2221 if (gmx_mm_any_lt(rsq21,rcutoff2))
2224 /* REACTION-FIELD ELECTROSTATICS */
2225 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
2227 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2231 fscal = _mm_and_ps(fscal,cutoff_mask);
2233 fscal = _mm_andnot_ps(dummy_mask,fscal);
2235 /* Calculate temporary vectorial force */
2236 tx = _mm_mul_ps(fscal,dx21);
2237 ty = _mm_mul_ps(fscal,dy21);
2238 tz = _mm_mul_ps(fscal,dz21);
2240 /* Update vectorial force */
2241 fix2 = _mm_add_ps(fix2,tx);
2242 fiy2 = _mm_add_ps(fiy2,ty);
2243 fiz2 = _mm_add_ps(fiz2,tz);
2245 fjx1 = _mm_add_ps(fjx1,tx);
2246 fjy1 = _mm_add_ps(fjy1,ty);
2247 fjz1 = _mm_add_ps(fjz1,tz);
2251 /**************************
2252 * CALCULATE INTERACTIONS *
2253 **************************/
2255 if (gmx_mm_any_lt(rsq22,rcutoff2))
2258 /* REACTION-FIELD ELECTROSTATICS */
2259 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
2261 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2265 fscal = _mm_and_ps(fscal,cutoff_mask);
2267 fscal = _mm_andnot_ps(dummy_mask,fscal);
2269 /* Calculate temporary vectorial force */
2270 tx = _mm_mul_ps(fscal,dx22);
2271 ty = _mm_mul_ps(fscal,dy22);
2272 tz = _mm_mul_ps(fscal,dz22);
2274 /* Update vectorial force */
2275 fix2 = _mm_add_ps(fix2,tx);
2276 fiy2 = _mm_add_ps(fiy2,ty);
2277 fiz2 = _mm_add_ps(fiz2,tz);
2279 fjx2 = _mm_add_ps(fjx2,tx);
2280 fjy2 = _mm_add_ps(fjy2,ty);
2281 fjz2 = _mm_add_ps(fjz2,tz);
2285 /**************************
2286 * CALCULATE INTERACTIONS *
2287 **************************/
2289 if (gmx_mm_any_lt(rsq23,rcutoff2))
2292 /* REACTION-FIELD ELECTROSTATICS */
2293 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
2295 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2299 fscal = _mm_and_ps(fscal,cutoff_mask);
2301 fscal = _mm_andnot_ps(dummy_mask,fscal);
2303 /* Calculate temporary vectorial force */
2304 tx = _mm_mul_ps(fscal,dx23);
2305 ty = _mm_mul_ps(fscal,dy23);
2306 tz = _mm_mul_ps(fscal,dz23);
2308 /* Update vectorial force */
2309 fix2 = _mm_add_ps(fix2,tx);
2310 fiy2 = _mm_add_ps(fiy2,ty);
2311 fiz2 = _mm_add_ps(fiz2,tz);
2313 fjx3 = _mm_add_ps(fjx3,tx);
2314 fjy3 = _mm_add_ps(fjy3,ty);
2315 fjz3 = _mm_add_ps(fjz3,tz);
2319 /**************************
2320 * CALCULATE INTERACTIONS *
2321 **************************/
2323 if (gmx_mm_any_lt(rsq31,rcutoff2))
2326 /* REACTION-FIELD ELECTROSTATICS */
2327 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
2329 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2333 fscal = _mm_and_ps(fscal,cutoff_mask);
2335 fscal = _mm_andnot_ps(dummy_mask,fscal);
2337 /* Calculate temporary vectorial force */
2338 tx = _mm_mul_ps(fscal,dx31);
2339 ty = _mm_mul_ps(fscal,dy31);
2340 tz = _mm_mul_ps(fscal,dz31);
2342 /* Update vectorial force */
2343 fix3 = _mm_add_ps(fix3,tx);
2344 fiy3 = _mm_add_ps(fiy3,ty);
2345 fiz3 = _mm_add_ps(fiz3,tz);
2347 fjx1 = _mm_add_ps(fjx1,tx);
2348 fjy1 = _mm_add_ps(fjy1,ty);
2349 fjz1 = _mm_add_ps(fjz1,tz);
2353 /**************************
2354 * CALCULATE INTERACTIONS *
2355 **************************/
2357 if (gmx_mm_any_lt(rsq32,rcutoff2))
2360 /* REACTION-FIELD ELECTROSTATICS */
2361 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
2363 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2367 fscal = _mm_and_ps(fscal,cutoff_mask);
2369 fscal = _mm_andnot_ps(dummy_mask,fscal);
2371 /* Calculate temporary vectorial force */
2372 tx = _mm_mul_ps(fscal,dx32);
2373 ty = _mm_mul_ps(fscal,dy32);
2374 tz = _mm_mul_ps(fscal,dz32);
2376 /* Update vectorial force */
2377 fix3 = _mm_add_ps(fix3,tx);
2378 fiy3 = _mm_add_ps(fiy3,ty);
2379 fiz3 = _mm_add_ps(fiz3,tz);
2381 fjx2 = _mm_add_ps(fjx2,tx);
2382 fjy2 = _mm_add_ps(fjy2,ty);
2383 fjz2 = _mm_add_ps(fjz2,tz);
2387 /**************************
2388 * CALCULATE INTERACTIONS *
2389 **************************/
2391 if (gmx_mm_any_lt(rsq33,rcutoff2))
2394 /* REACTION-FIELD ELECTROSTATICS */
2395 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
2397 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2401 fscal = _mm_and_ps(fscal,cutoff_mask);
2403 fscal = _mm_andnot_ps(dummy_mask,fscal);
2405 /* Calculate temporary vectorial force */
2406 tx = _mm_mul_ps(fscal,dx33);
2407 ty = _mm_mul_ps(fscal,dy33);
2408 tz = _mm_mul_ps(fscal,dz33);
2410 /* Update vectorial force */
2411 fix3 = _mm_add_ps(fix3,tx);
2412 fiy3 = _mm_add_ps(fiy3,ty);
2413 fiz3 = _mm_add_ps(fiz3,tz);
2415 fjx3 = _mm_add_ps(fjx3,tx);
2416 fjy3 = _mm_add_ps(fjy3,ty);
2417 fjz3 = _mm_add_ps(fjz3,tz);
2421 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2422 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2423 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2424 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2426 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2427 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2428 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2430 /* Inner loop uses 325 flops */
2433 /* End of innermost loop */
2435 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2436 f+i_coord_offset,fshift+i_shift_offset);
2438 /* Increment number of inner iterations */
2439 inneriter += j_index_end - j_index_start;
2441 /* Outer loop uses 24 flops */
2444 /* Increment number of outer iterations */
2447 /* Update outer/inner flops */
2449 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*325);