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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_ElecRF_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_ElecRF_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 /* Avoid stupid compiler warnings */
172 jnrA = jnrB = jnrC = jnrD = 0;
181 for(iidx=0;iidx<4*DIM;iidx++)
186 /* Start outer loop over neighborlists */
187 for(iidx=0; iidx<nri; iidx++)
189 /* Load shift vector for this list */
190 i_shift_offset = DIM*shiftidx[iidx];
192 /* Load limits for loop over neighbors */
193 j_index_start = jindex[iidx];
194 j_index_end = jindex[iidx+1];
196 /* Get outer coordinate index */
198 i_coord_offset = DIM*inr;
200 /* Load i particle coords and add shift vector */
201 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
202 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
204 fix0 = _mm_setzero_ps();
205 fiy0 = _mm_setzero_ps();
206 fiz0 = _mm_setzero_ps();
207 fix1 = _mm_setzero_ps();
208 fiy1 = _mm_setzero_ps();
209 fiz1 = _mm_setzero_ps();
210 fix2 = _mm_setzero_ps();
211 fiy2 = _mm_setzero_ps();
212 fiz2 = _mm_setzero_ps();
213 fix3 = _mm_setzero_ps();
214 fiy3 = _mm_setzero_ps();
215 fiz3 = _mm_setzero_ps();
217 /* Reset potential sums */
218 velecsum = _mm_setzero_ps();
219 vvdwsum = _mm_setzero_ps();
221 /* Start inner kernel loop */
222 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
225 /* Get j neighbor index, and coordinate index */
230 j_coord_offsetA = DIM*jnrA;
231 j_coord_offsetB = DIM*jnrB;
232 j_coord_offsetC = DIM*jnrC;
233 j_coord_offsetD = DIM*jnrD;
235 /* load j atom coordinates */
236 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
237 x+j_coord_offsetC,x+j_coord_offsetD,
238 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
239 &jy2,&jz2,&jx3,&jy3,&jz3);
241 /* Calculate displacement vector */
242 dx00 = _mm_sub_ps(ix0,jx0);
243 dy00 = _mm_sub_ps(iy0,jy0);
244 dz00 = _mm_sub_ps(iz0,jz0);
245 dx11 = _mm_sub_ps(ix1,jx1);
246 dy11 = _mm_sub_ps(iy1,jy1);
247 dz11 = _mm_sub_ps(iz1,jz1);
248 dx12 = _mm_sub_ps(ix1,jx2);
249 dy12 = _mm_sub_ps(iy1,jy2);
250 dz12 = _mm_sub_ps(iz1,jz2);
251 dx13 = _mm_sub_ps(ix1,jx3);
252 dy13 = _mm_sub_ps(iy1,jy3);
253 dz13 = _mm_sub_ps(iz1,jz3);
254 dx21 = _mm_sub_ps(ix2,jx1);
255 dy21 = _mm_sub_ps(iy2,jy1);
256 dz21 = _mm_sub_ps(iz2,jz1);
257 dx22 = _mm_sub_ps(ix2,jx2);
258 dy22 = _mm_sub_ps(iy2,jy2);
259 dz22 = _mm_sub_ps(iz2,jz2);
260 dx23 = _mm_sub_ps(ix2,jx3);
261 dy23 = _mm_sub_ps(iy2,jy3);
262 dz23 = _mm_sub_ps(iz2,jz3);
263 dx31 = _mm_sub_ps(ix3,jx1);
264 dy31 = _mm_sub_ps(iy3,jy1);
265 dz31 = _mm_sub_ps(iz3,jz1);
266 dx32 = _mm_sub_ps(ix3,jx2);
267 dy32 = _mm_sub_ps(iy3,jy2);
268 dz32 = _mm_sub_ps(iz3,jz2);
269 dx33 = _mm_sub_ps(ix3,jx3);
270 dy33 = _mm_sub_ps(iy3,jy3);
271 dz33 = _mm_sub_ps(iz3,jz3);
273 /* Calculate squared distance and things based on it */
274 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
275 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
276 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
277 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
278 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
279 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
280 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
281 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
282 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
283 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
285 rinv00 = gmx_mm_invsqrt_ps(rsq00);
286 rinv11 = gmx_mm_invsqrt_ps(rsq11);
287 rinv12 = gmx_mm_invsqrt_ps(rsq12);
288 rinv13 = gmx_mm_invsqrt_ps(rsq13);
289 rinv21 = gmx_mm_invsqrt_ps(rsq21);
290 rinv22 = gmx_mm_invsqrt_ps(rsq22);
291 rinv23 = gmx_mm_invsqrt_ps(rsq23);
292 rinv31 = gmx_mm_invsqrt_ps(rsq31);
293 rinv32 = gmx_mm_invsqrt_ps(rsq32);
294 rinv33 = gmx_mm_invsqrt_ps(rsq33);
296 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
297 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
298 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
299 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
300 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
301 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
302 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
303 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
304 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
306 fjx0 = _mm_setzero_ps();
307 fjy0 = _mm_setzero_ps();
308 fjz0 = _mm_setzero_ps();
309 fjx1 = _mm_setzero_ps();
310 fjy1 = _mm_setzero_ps();
311 fjz1 = _mm_setzero_ps();
312 fjx2 = _mm_setzero_ps();
313 fjy2 = _mm_setzero_ps();
314 fjz2 = _mm_setzero_ps();
315 fjx3 = _mm_setzero_ps();
316 fjy3 = _mm_setzero_ps();
317 fjz3 = _mm_setzero_ps();
319 /**************************
320 * CALCULATE INTERACTIONS *
321 **************************/
323 r00 = _mm_mul_ps(rsq00,rinv00);
325 /* Calculate table index by multiplying r with table scale and truncate to integer */
326 rt = _mm_mul_ps(r00,vftabscale);
327 vfitab = _mm_cvttps_epi32(rt);
328 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
329 vfitab = _mm_slli_epi32(vfitab,3);
331 /* CUBIC SPLINE TABLE DISPERSION */
332 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
333 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
334 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
335 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
336 _MM_TRANSPOSE4_PS(Y,F,G,H);
337 Heps = _mm_mul_ps(vfeps,H);
338 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
339 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
340 vvdw6 = _mm_mul_ps(c6_00,VV);
341 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
342 fvdw6 = _mm_mul_ps(c6_00,FF);
344 /* CUBIC SPLINE TABLE REPULSION */
345 vfitab = _mm_add_epi32(vfitab,ifour);
346 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
347 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
348 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
349 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
350 _MM_TRANSPOSE4_PS(Y,F,G,H);
351 Heps = _mm_mul_ps(vfeps,H);
352 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
353 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
354 vvdw12 = _mm_mul_ps(c12_00,VV);
355 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
356 fvdw12 = _mm_mul_ps(c12_00,FF);
357 vvdw = _mm_add_ps(vvdw12,vvdw6);
358 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
360 /* Update potential sum for this i atom from the interaction with this j atom. */
361 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
365 /* Calculate temporary vectorial force */
366 tx = _mm_mul_ps(fscal,dx00);
367 ty = _mm_mul_ps(fscal,dy00);
368 tz = _mm_mul_ps(fscal,dz00);
370 /* Update vectorial force */
371 fix0 = _mm_add_ps(fix0,tx);
372 fiy0 = _mm_add_ps(fiy0,ty);
373 fiz0 = _mm_add_ps(fiz0,tz);
375 fjx0 = _mm_add_ps(fjx0,tx);
376 fjy0 = _mm_add_ps(fjy0,ty);
377 fjz0 = _mm_add_ps(fjz0,tz);
379 /**************************
380 * CALCULATE INTERACTIONS *
381 **************************/
383 /* REACTION-FIELD ELECTROSTATICS */
384 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
385 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
387 /* Update potential sum for this i atom from the interaction with this j atom. */
388 velecsum = _mm_add_ps(velecsum,velec);
392 /* Calculate temporary vectorial force */
393 tx = _mm_mul_ps(fscal,dx11);
394 ty = _mm_mul_ps(fscal,dy11);
395 tz = _mm_mul_ps(fscal,dz11);
397 /* Update vectorial force */
398 fix1 = _mm_add_ps(fix1,tx);
399 fiy1 = _mm_add_ps(fiy1,ty);
400 fiz1 = _mm_add_ps(fiz1,tz);
402 fjx1 = _mm_add_ps(fjx1,tx);
403 fjy1 = _mm_add_ps(fjy1,ty);
404 fjz1 = _mm_add_ps(fjz1,tz);
406 /**************************
407 * CALCULATE INTERACTIONS *
408 **************************/
410 /* REACTION-FIELD ELECTROSTATICS */
411 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
412 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
414 /* Update potential sum for this i atom from the interaction with this j atom. */
415 velecsum = _mm_add_ps(velecsum,velec);
419 /* Calculate temporary vectorial force */
420 tx = _mm_mul_ps(fscal,dx12);
421 ty = _mm_mul_ps(fscal,dy12);
422 tz = _mm_mul_ps(fscal,dz12);
424 /* Update vectorial force */
425 fix1 = _mm_add_ps(fix1,tx);
426 fiy1 = _mm_add_ps(fiy1,ty);
427 fiz1 = _mm_add_ps(fiz1,tz);
429 fjx2 = _mm_add_ps(fjx2,tx);
430 fjy2 = _mm_add_ps(fjy2,ty);
431 fjz2 = _mm_add_ps(fjz2,tz);
433 /**************************
434 * CALCULATE INTERACTIONS *
435 **************************/
437 /* REACTION-FIELD ELECTROSTATICS */
438 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
439 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
441 /* Update potential sum for this i atom from the interaction with this j atom. */
442 velecsum = _mm_add_ps(velecsum,velec);
446 /* Calculate temporary vectorial force */
447 tx = _mm_mul_ps(fscal,dx13);
448 ty = _mm_mul_ps(fscal,dy13);
449 tz = _mm_mul_ps(fscal,dz13);
451 /* Update vectorial force */
452 fix1 = _mm_add_ps(fix1,tx);
453 fiy1 = _mm_add_ps(fiy1,ty);
454 fiz1 = _mm_add_ps(fiz1,tz);
456 fjx3 = _mm_add_ps(fjx3,tx);
457 fjy3 = _mm_add_ps(fjy3,ty);
458 fjz3 = _mm_add_ps(fjz3,tz);
460 /**************************
461 * CALCULATE INTERACTIONS *
462 **************************/
464 /* REACTION-FIELD ELECTROSTATICS */
465 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
466 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
468 /* Update potential sum for this i atom from the interaction with this j atom. */
469 velecsum = _mm_add_ps(velecsum,velec);
473 /* Calculate temporary vectorial force */
474 tx = _mm_mul_ps(fscal,dx21);
475 ty = _mm_mul_ps(fscal,dy21);
476 tz = _mm_mul_ps(fscal,dz21);
478 /* Update vectorial force */
479 fix2 = _mm_add_ps(fix2,tx);
480 fiy2 = _mm_add_ps(fiy2,ty);
481 fiz2 = _mm_add_ps(fiz2,tz);
483 fjx1 = _mm_add_ps(fjx1,tx);
484 fjy1 = _mm_add_ps(fjy1,ty);
485 fjz1 = _mm_add_ps(fjz1,tz);
487 /**************************
488 * CALCULATE INTERACTIONS *
489 **************************/
491 /* REACTION-FIELD ELECTROSTATICS */
492 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
493 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
495 /* Update potential sum for this i atom from the interaction with this j atom. */
496 velecsum = _mm_add_ps(velecsum,velec);
500 /* Calculate temporary vectorial force */
501 tx = _mm_mul_ps(fscal,dx22);
502 ty = _mm_mul_ps(fscal,dy22);
503 tz = _mm_mul_ps(fscal,dz22);
505 /* Update vectorial force */
506 fix2 = _mm_add_ps(fix2,tx);
507 fiy2 = _mm_add_ps(fiy2,ty);
508 fiz2 = _mm_add_ps(fiz2,tz);
510 fjx2 = _mm_add_ps(fjx2,tx);
511 fjy2 = _mm_add_ps(fjy2,ty);
512 fjz2 = _mm_add_ps(fjz2,tz);
514 /**************************
515 * CALCULATE INTERACTIONS *
516 **************************/
518 /* REACTION-FIELD ELECTROSTATICS */
519 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
520 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
522 /* Update potential sum for this i atom from the interaction with this j atom. */
523 velecsum = _mm_add_ps(velecsum,velec);
527 /* Calculate temporary vectorial force */
528 tx = _mm_mul_ps(fscal,dx23);
529 ty = _mm_mul_ps(fscal,dy23);
530 tz = _mm_mul_ps(fscal,dz23);
532 /* Update vectorial force */
533 fix2 = _mm_add_ps(fix2,tx);
534 fiy2 = _mm_add_ps(fiy2,ty);
535 fiz2 = _mm_add_ps(fiz2,tz);
537 fjx3 = _mm_add_ps(fjx3,tx);
538 fjy3 = _mm_add_ps(fjy3,ty);
539 fjz3 = _mm_add_ps(fjz3,tz);
541 /**************************
542 * CALCULATE INTERACTIONS *
543 **************************/
545 /* REACTION-FIELD ELECTROSTATICS */
546 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
547 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
549 /* Update potential sum for this i atom from the interaction with this j atom. */
550 velecsum = _mm_add_ps(velecsum,velec);
554 /* Calculate temporary vectorial force */
555 tx = _mm_mul_ps(fscal,dx31);
556 ty = _mm_mul_ps(fscal,dy31);
557 tz = _mm_mul_ps(fscal,dz31);
559 /* Update vectorial force */
560 fix3 = _mm_add_ps(fix3,tx);
561 fiy3 = _mm_add_ps(fiy3,ty);
562 fiz3 = _mm_add_ps(fiz3,tz);
564 fjx1 = _mm_add_ps(fjx1,tx);
565 fjy1 = _mm_add_ps(fjy1,ty);
566 fjz1 = _mm_add_ps(fjz1,tz);
568 /**************************
569 * CALCULATE INTERACTIONS *
570 **************************/
572 /* REACTION-FIELD ELECTROSTATICS */
573 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
574 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
576 /* Update potential sum for this i atom from the interaction with this j atom. */
577 velecsum = _mm_add_ps(velecsum,velec);
581 /* Calculate temporary vectorial force */
582 tx = _mm_mul_ps(fscal,dx32);
583 ty = _mm_mul_ps(fscal,dy32);
584 tz = _mm_mul_ps(fscal,dz32);
586 /* Update vectorial force */
587 fix3 = _mm_add_ps(fix3,tx);
588 fiy3 = _mm_add_ps(fiy3,ty);
589 fiz3 = _mm_add_ps(fiz3,tz);
591 fjx2 = _mm_add_ps(fjx2,tx);
592 fjy2 = _mm_add_ps(fjy2,ty);
593 fjz2 = _mm_add_ps(fjz2,tz);
595 /**************************
596 * CALCULATE INTERACTIONS *
597 **************************/
599 /* REACTION-FIELD ELECTROSTATICS */
600 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
601 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
603 /* Update potential sum for this i atom from the interaction with this j atom. */
604 velecsum = _mm_add_ps(velecsum,velec);
608 /* Calculate temporary vectorial force */
609 tx = _mm_mul_ps(fscal,dx33);
610 ty = _mm_mul_ps(fscal,dy33);
611 tz = _mm_mul_ps(fscal,dz33);
613 /* Update vectorial force */
614 fix3 = _mm_add_ps(fix3,tx);
615 fiy3 = _mm_add_ps(fiy3,ty);
616 fiz3 = _mm_add_ps(fiz3,tz);
618 fjx3 = _mm_add_ps(fjx3,tx);
619 fjy3 = _mm_add_ps(fjy3,ty);
620 fjz3 = _mm_add_ps(fjz3,tz);
622 fjptrA = f+j_coord_offsetA;
623 fjptrB = f+j_coord_offsetB;
624 fjptrC = f+j_coord_offsetC;
625 fjptrD = f+j_coord_offsetD;
627 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
628 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
629 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
631 /* Inner loop uses 347 flops */
637 /* Get j neighbor index, and coordinate index */
638 jnrlistA = jjnr[jidx];
639 jnrlistB = jjnr[jidx+1];
640 jnrlistC = jjnr[jidx+2];
641 jnrlistD = jjnr[jidx+3];
642 /* Sign of each element will be negative for non-real atoms.
643 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
644 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
646 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
647 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
648 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
649 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
650 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
651 j_coord_offsetA = DIM*jnrA;
652 j_coord_offsetB = DIM*jnrB;
653 j_coord_offsetC = DIM*jnrC;
654 j_coord_offsetD = DIM*jnrD;
656 /* load j atom coordinates */
657 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
658 x+j_coord_offsetC,x+j_coord_offsetD,
659 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
660 &jy2,&jz2,&jx3,&jy3,&jz3);
662 /* Calculate displacement vector */
663 dx00 = _mm_sub_ps(ix0,jx0);
664 dy00 = _mm_sub_ps(iy0,jy0);
665 dz00 = _mm_sub_ps(iz0,jz0);
666 dx11 = _mm_sub_ps(ix1,jx1);
667 dy11 = _mm_sub_ps(iy1,jy1);
668 dz11 = _mm_sub_ps(iz1,jz1);
669 dx12 = _mm_sub_ps(ix1,jx2);
670 dy12 = _mm_sub_ps(iy1,jy2);
671 dz12 = _mm_sub_ps(iz1,jz2);
672 dx13 = _mm_sub_ps(ix1,jx3);
673 dy13 = _mm_sub_ps(iy1,jy3);
674 dz13 = _mm_sub_ps(iz1,jz3);
675 dx21 = _mm_sub_ps(ix2,jx1);
676 dy21 = _mm_sub_ps(iy2,jy1);
677 dz21 = _mm_sub_ps(iz2,jz1);
678 dx22 = _mm_sub_ps(ix2,jx2);
679 dy22 = _mm_sub_ps(iy2,jy2);
680 dz22 = _mm_sub_ps(iz2,jz2);
681 dx23 = _mm_sub_ps(ix2,jx3);
682 dy23 = _mm_sub_ps(iy2,jy3);
683 dz23 = _mm_sub_ps(iz2,jz3);
684 dx31 = _mm_sub_ps(ix3,jx1);
685 dy31 = _mm_sub_ps(iy3,jy1);
686 dz31 = _mm_sub_ps(iz3,jz1);
687 dx32 = _mm_sub_ps(ix3,jx2);
688 dy32 = _mm_sub_ps(iy3,jy2);
689 dz32 = _mm_sub_ps(iz3,jz2);
690 dx33 = _mm_sub_ps(ix3,jx3);
691 dy33 = _mm_sub_ps(iy3,jy3);
692 dz33 = _mm_sub_ps(iz3,jz3);
694 /* Calculate squared distance and things based on it */
695 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
696 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
697 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
698 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
699 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
700 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
701 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
702 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
703 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
704 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
706 rinv00 = gmx_mm_invsqrt_ps(rsq00);
707 rinv11 = gmx_mm_invsqrt_ps(rsq11);
708 rinv12 = gmx_mm_invsqrt_ps(rsq12);
709 rinv13 = gmx_mm_invsqrt_ps(rsq13);
710 rinv21 = gmx_mm_invsqrt_ps(rsq21);
711 rinv22 = gmx_mm_invsqrt_ps(rsq22);
712 rinv23 = gmx_mm_invsqrt_ps(rsq23);
713 rinv31 = gmx_mm_invsqrt_ps(rsq31);
714 rinv32 = gmx_mm_invsqrt_ps(rsq32);
715 rinv33 = gmx_mm_invsqrt_ps(rsq33);
717 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
718 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
719 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
720 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
721 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
722 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
723 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
724 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
725 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
727 fjx0 = _mm_setzero_ps();
728 fjy0 = _mm_setzero_ps();
729 fjz0 = _mm_setzero_ps();
730 fjx1 = _mm_setzero_ps();
731 fjy1 = _mm_setzero_ps();
732 fjz1 = _mm_setzero_ps();
733 fjx2 = _mm_setzero_ps();
734 fjy2 = _mm_setzero_ps();
735 fjz2 = _mm_setzero_ps();
736 fjx3 = _mm_setzero_ps();
737 fjy3 = _mm_setzero_ps();
738 fjz3 = _mm_setzero_ps();
740 /**************************
741 * CALCULATE INTERACTIONS *
742 **************************/
744 r00 = _mm_mul_ps(rsq00,rinv00);
745 r00 = _mm_andnot_ps(dummy_mask,r00);
747 /* Calculate table index by multiplying r with table scale and truncate to integer */
748 rt = _mm_mul_ps(r00,vftabscale);
749 vfitab = _mm_cvttps_epi32(rt);
750 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
751 vfitab = _mm_slli_epi32(vfitab,3);
753 /* CUBIC SPLINE TABLE DISPERSION */
754 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
755 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
756 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
757 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
758 _MM_TRANSPOSE4_PS(Y,F,G,H);
759 Heps = _mm_mul_ps(vfeps,H);
760 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
761 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
762 vvdw6 = _mm_mul_ps(c6_00,VV);
763 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
764 fvdw6 = _mm_mul_ps(c6_00,FF);
766 /* CUBIC SPLINE TABLE REPULSION */
767 vfitab = _mm_add_epi32(vfitab,ifour);
768 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
769 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
770 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
771 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
772 _MM_TRANSPOSE4_PS(Y,F,G,H);
773 Heps = _mm_mul_ps(vfeps,H);
774 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
775 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
776 vvdw12 = _mm_mul_ps(c12_00,VV);
777 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
778 fvdw12 = _mm_mul_ps(c12_00,FF);
779 vvdw = _mm_add_ps(vvdw12,vvdw6);
780 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
782 /* Update potential sum for this i atom from the interaction with this j atom. */
783 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
784 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
788 fscal = _mm_andnot_ps(dummy_mask,fscal);
790 /* Calculate temporary vectorial force */
791 tx = _mm_mul_ps(fscal,dx00);
792 ty = _mm_mul_ps(fscal,dy00);
793 tz = _mm_mul_ps(fscal,dz00);
795 /* Update vectorial force */
796 fix0 = _mm_add_ps(fix0,tx);
797 fiy0 = _mm_add_ps(fiy0,ty);
798 fiz0 = _mm_add_ps(fiz0,tz);
800 fjx0 = _mm_add_ps(fjx0,tx);
801 fjy0 = _mm_add_ps(fjy0,ty);
802 fjz0 = _mm_add_ps(fjz0,tz);
804 /**************************
805 * CALCULATE INTERACTIONS *
806 **************************/
808 /* REACTION-FIELD ELECTROSTATICS */
809 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
810 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
812 /* Update potential sum for this i atom from the interaction with this j atom. */
813 velec = _mm_andnot_ps(dummy_mask,velec);
814 velecsum = _mm_add_ps(velecsum,velec);
818 fscal = _mm_andnot_ps(dummy_mask,fscal);
820 /* Calculate temporary vectorial force */
821 tx = _mm_mul_ps(fscal,dx11);
822 ty = _mm_mul_ps(fscal,dy11);
823 tz = _mm_mul_ps(fscal,dz11);
825 /* Update vectorial force */
826 fix1 = _mm_add_ps(fix1,tx);
827 fiy1 = _mm_add_ps(fiy1,ty);
828 fiz1 = _mm_add_ps(fiz1,tz);
830 fjx1 = _mm_add_ps(fjx1,tx);
831 fjy1 = _mm_add_ps(fjy1,ty);
832 fjz1 = _mm_add_ps(fjz1,tz);
834 /**************************
835 * CALCULATE INTERACTIONS *
836 **************************/
838 /* REACTION-FIELD ELECTROSTATICS */
839 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
840 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
842 /* Update potential sum for this i atom from the interaction with this j atom. */
843 velec = _mm_andnot_ps(dummy_mask,velec);
844 velecsum = _mm_add_ps(velecsum,velec);
848 fscal = _mm_andnot_ps(dummy_mask,fscal);
850 /* Calculate temporary vectorial force */
851 tx = _mm_mul_ps(fscal,dx12);
852 ty = _mm_mul_ps(fscal,dy12);
853 tz = _mm_mul_ps(fscal,dz12);
855 /* Update vectorial force */
856 fix1 = _mm_add_ps(fix1,tx);
857 fiy1 = _mm_add_ps(fiy1,ty);
858 fiz1 = _mm_add_ps(fiz1,tz);
860 fjx2 = _mm_add_ps(fjx2,tx);
861 fjy2 = _mm_add_ps(fjy2,ty);
862 fjz2 = _mm_add_ps(fjz2,tz);
864 /**************************
865 * CALCULATE INTERACTIONS *
866 **************************/
868 /* REACTION-FIELD ELECTROSTATICS */
869 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
870 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
872 /* Update potential sum for this i atom from the interaction with this j atom. */
873 velec = _mm_andnot_ps(dummy_mask,velec);
874 velecsum = _mm_add_ps(velecsum,velec);
878 fscal = _mm_andnot_ps(dummy_mask,fscal);
880 /* Calculate temporary vectorial force */
881 tx = _mm_mul_ps(fscal,dx13);
882 ty = _mm_mul_ps(fscal,dy13);
883 tz = _mm_mul_ps(fscal,dz13);
885 /* Update vectorial force */
886 fix1 = _mm_add_ps(fix1,tx);
887 fiy1 = _mm_add_ps(fiy1,ty);
888 fiz1 = _mm_add_ps(fiz1,tz);
890 fjx3 = _mm_add_ps(fjx3,tx);
891 fjy3 = _mm_add_ps(fjy3,ty);
892 fjz3 = _mm_add_ps(fjz3,tz);
894 /**************************
895 * CALCULATE INTERACTIONS *
896 **************************/
898 /* REACTION-FIELD ELECTROSTATICS */
899 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
900 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
902 /* Update potential sum for this i atom from the interaction with this j atom. */
903 velec = _mm_andnot_ps(dummy_mask,velec);
904 velecsum = _mm_add_ps(velecsum,velec);
908 fscal = _mm_andnot_ps(dummy_mask,fscal);
910 /* Calculate temporary vectorial force */
911 tx = _mm_mul_ps(fscal,dx21);
912 ty = _mm_mul_ps(fscal,dy21);
913 tz = _mm_mul_ps(fscal,dz21);
915 /* Update vectorial force */
916 fix2 = _mm_add_ps(fix2,tx);
917 fiy2 = _mm_add_ps(fiy2,ty);
918 fiz2 = _mm_add_ps(fiz2,tz);
920 fjx1 = _mm_add_ps(fjx1,tx);
921 fjy1 = _mm_add_ps(fjy1,ty);
922 fjz1 = _mm_add_ps(fjz1,tz);
924 /**************************
925 * CALCULATE INTERACTIONS *
926 **************************/
928 /* REACTION-FIELD ELECTROSTATICS */
929 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
930 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
932 /* Update potential sum for this i atom from the interaction with this j atom. */
933 velec = _mm_andnot_ps(dummy_mask,velec);
934 velecsum = _mm_add_ps(velecsum,velec);
938 fscal = _mm_andnot_ps(dummy_mask,fscal);
940 /* Calculate temporary vectorial force */
941 tx = _mm_mul_ps(fscal,dx22);
942 ty = _mm_mul_ps(fscal,dy22);
943 tz = _mm_mul_ps(fscal,dz22);
945 /* Update vectorial force */
946 fix2 = _mm_add_ps(fix2,tx);
947 fiy2 = _mm_add_ps(fiy2,ty);
948 fiz2 = _mm_add_ps(fiz2,tz);
950 fjx2 = _mm_add_ps(fjx2,tx);
951 fjy2 = _mm_add_ps(fjy2,ty);
952 fjz2 = _mm_add_ps(fjz2,tz);
954 /**************************
955 * CALCULATE INTERACTIONS *
956 **************************/
958 /* REACTION-FIELD ELECTROSTATICS */
959 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
960 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
962 /* Update potential sum for this i atom from the interaction with this j atom. */
963 velec = _mm_andnot_ps(dummy_mask,velec);
964 velecsum = _mm_add_ps(velecsum,velec);
968 fscal = _mm_andnot_ps(dummy_mask,fscal);
970 /* Calculate temporary vectorial force */
971 tx = _mm_mul_ps(fscal,dx23);
972 ty = _mm_mul_ps(fscal,dy23);
973 tz = _mm_mul_ps(fscal,dz23);
975 /* Update vectorial force */
976 fix2 = _mm_add_ps(fix2,tx);
977 fiy2 = _mm_add_ps(fiy2,ty);
978 fiz2 = _mm_add_ps(fiz2,tz);
980 fjx3 = _mm_add_ps(fjx3,tx);
981 fjy3 = _mm_add_ps(fjy3,ty);
982 fjz3 = _mm_add_ps(fjz3,tz);
984 /**************************
985 * CALCULATE INTERACTIONS *
986 **************************/
988 /* REACTION-FIELD ELECTROSTATICS */
989 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
990 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
992 /* Update potential sum for this i atom from the interaction with this j atom. */
993 velec = _mm_andnot_ps(dummy_mask,velec);
994 velecsum = _mm_add_ps(velecsum,velec);
998 fscal = _mm_andnot_ps(dummy_mask,fscal);
1000 /* Calculate temporary vectorial force */
1001 tx = _mm_mul_ps(fscal,dx31);
1002 ty = _mm_mul_ps(fscal,dy31);
1003 tz = _mm_mul_ps(fscal,dz31);
1005 /* Update vectorial force */
1006 fix3 = _mm_add_ps(fix3,tx);
1007 fiy3 = _mm_add_ps(fiy3,ty);
1008 fiz3 = _mm_add_ps(fiz3,tz);
1010 fjx1 = _mm_add_ps(fjx1,tx);
1011 fjy1 = _mm_add_ps(fjy1,ty);
1012 fjz1 = _mm_add_ps(fjz1,tz);
1014 /**************************
1015 * CALCULATE INTERACTIONS *
1016 **************************/
1018 /* REACTION-FIELD ELECTROSTATICS */
1019 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
1020 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1022 /* Update potential sum for this i atom from the interaction with this j atom. */
1023 velec = _mm_andnot_ps(dummy_mask,velec);
1024 velecsum = _mm_add_ps(velecsum,velec);
1028 fscal = _mm_andnot_ps(dummy_mask,fscal);
1030 /* Calculate temporary vectorial force */
1031 tx = _mm_mul_ps(fscal,dx32);
1032 ty = _mm_mul_ps(fscal,dy32);
1033 tz = _mm_mul_ps(fscal,dz32);
1035 /* Update vectorial force */
1036 fix3 = _mm_add_ps(fix3,tx);
1037 fiy3 = _mm_add_ps(fiy3,ty);
1038 fiz3 = _mm_add_ps(fiz3,tz);
1040 fjx2 = _mm_add_ps(fjx2,tx);
1041 fjy2 = _mm_add_ps(fjy2,ty);
1042 fjz2 = _mm_add_ps(fjz2,tz);
1044 /**************************
1045 * CALCULATE INTERACTIONS *
1046 **************************/
1048 /* REACTION-FIELD ELECTROSTATICS */
1049 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
1050 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1052 /* Update potential sum for this i atom from the interaction with this j atom. */
1053 velec = _mm_andnot_ps(dummy_mask,velec);
1054 velecsum = _mm_add_ps(velecsum,velec);
1058 fscal = _mm_andnot_ps(dummy_mask,fscal);
1060 /* Calculate temporary vectorial force */
1061 tx = _mm_mul_ps(fscal,dx33);
1062 ty = _mm_mul_ps(fscal,dy33);
1063 tz = _mm_mul_ps(fscal,dz33);
1065 /* Update vectorial force */
1066 fix3 = _mm_add_ps(fix3,tx);
1067 fiy3 = _mm_add_ps(fiy3,ty);
1068 fiz3 = _mm_add_ps(fiz3,tz);
1070 fjx3 = _mm_add_ps(fjx3,tx);
1071 fjy3 = _mm_add_ps(fjy3,ty);
1072 fjz3 = _mm_add_ps(fjz3,tz);
1074 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1075 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1076 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1077 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1079 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1080 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1081 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1083 /* Inner loop uses 348 flops */
1086 /* End of innermost loop */
1088 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1089 f+i_coord_offset,fshift+i_shift_offset);
1092 /* Update potential energies */
1093 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1094 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1096 /* Increment number of inner iterations */
1097 inneriter += j_index_end - j_index_start;
1099 /* Outer loop uses 26 flops */
1102 /* Increment number of outer iterations */
1105 /* Update outer/inner flops */
1107 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*348);
1110 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_sse2_single
1111 * Electrostatics interaction: ReactionField
1112 * VdW interaction: CubicSplineTable
1113 * Geometry: Water4-Water4
1114 * Calculate force/pot: Force
1117 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_sse2_single
1118 (t_nblist * gmx_restrict nlist,
1119 rvec * gmx_restrict xx,
1120 rvec * gmx_restrict ff,
1121 t_forcerec * gmx_restrict fr,
1122 t_mdatoms * gmx_restrict mdatoms,
1123 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1124 t_nrnb * gmx_restrict nrnb)
1126 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1127 * just 0 for non-waters.
1128 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1129 * jnr indices corresponding to data put in the four positions in the SIMD register.
1131 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1132 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1133 int jnrA,jnrB,jnrC,jnrD;
1134 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1135 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1136 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1137 real rcutoff_scalar;
1138 real *shiftvec,*fshift,*x,*f;
1139 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1140 real scratch[4*DIM];
1141 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1143 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1145 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1147 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1149 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1150 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1151 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1152 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1153 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1154 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1155 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1156 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1157 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1158 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1159 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1160 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1161 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1162 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1163 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1164 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1165 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1166 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1167 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1168 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1171 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1174 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1175 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1177 __m128i ifour = _mm_set1_epi32(4);
1178 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1180 __m128 dummy_mask,cutoff_mask;
1181 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1182 __m128 one = _mm_set1_ps(1.0);
1183 __m128 two = _mm_set1_ps(2.0);
1189 jindex = nlist->jindex;
1191 shiftidx = nlist->shift;
1193 shiftvec = fr->shift_vec[0];
1194 fshift = fr->fshift[0];
1195 facel = _mm_set1_ps(fr->epsfac);
1196 charge = mdatoms->chargeA;
1197 krf = _mm_set1_ps(fr->ic->k_rf);
1198 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1199 crf = _mm_set1_ps(fr->ic->c_rf);
1200 nvdwtype = fr->ntype;
1201 vdwparam = fr->nbfp;
1202 vdwtype = mdatoms->typeA;
1204 vftab = kernel_data->table_vdw->data;
1205 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1207 /* Setup water-specific parameters */
1208 inr = nlist->iinr[0];
1209 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1210 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1211 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1212 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1214 jq1 = _mm_set1_ps(charge[inr+1]);
1215 jq2 = _mm_set1_ps(charge[inr+2]);
1216 jq3 = _mm_set1_ps(charge[inr+3]);
1217 vdwjidx0A = 2*vdwtype[inr+0];
1218 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1219 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1220 qq11 = _mm_mul_ps(iq1,jq1);
1221 qq12 = _mm_mul_ps(iq1,jq2);
1222 qq13 = _mm_mul_ps(iq1,jq3);
1223 qq21 = _mm_mul_ps(iq2,jq1);
1224 qq22 = _mm_mul_ps(iq2,jq2);
1225 qq23 = _mm_mul_ps(iq2,jq3);
1226 qq31 = _mm_mul_ps(iq3,jq1);
1227 qq32 = _mm_mul_ps(iq3,jq2);
1228 qq33 = _mm_mul_ps(iq3,jq3);
1230 /* Avoid stupid compiler warnings */
1231 jnrA = jnrB = jnrC = jnrD = 0;
1232 j_coord_offsetA = 0;
1233 j_coord_offsetB = 0;
1234 j_coord_offsetC = 0;
1235 j_coord_offsetD = 0;
1240 for(iidx=0;iidx<4*DIM;iidx++)
1242 scratch[iidx] = 0.0;
1245 /* Start outer loop over neighborlists */
1246 for(iidx=0; iidx<nri; iidx++)
1248 /* Load shift vector for this list */
1249 i_shift_offset = DIM*shiftidx[iidx];
1251 /* Load limits for loop over neighbors */
1252 j_index_start = jindex[iidx];
1253 j_index_end = jindex[iidx+1];
1255 /* Get outer coordinate index */
1257 i_coord_offset = DIM*inr;
1259 /* Load i particle coords and add shift vector */
1260 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1261 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1263 fix0 = _mm_setzero_ps();
1264 fiy0 = _mm_setzero_ps();
1265 fiz0 = _mm_setzero_ps();
1266 fix1 = _mm_setzero_ps();
1267 fiy1 = _mm_setzero_ps();
1268 fiz1 = _mm_setzero_ps();
1269 fix2 = _mm_setzero_ps();
1270 fiy2 = _mm_setzero_ps();
1271 fiz2 = _mm_setzero_ps();
1272 fix3 = _mm_setzero_ps();
1273 fiy3 = _mm_setzero_ps();
1274 fiz3 = _mm_setzero_ps();
1276 /* Start inner kernel loop */
1277 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1280 /* Get j neighbor index, and coordinate index */
1282 jnrB = jjnr[jidx+1];
1283 jnrC = jjnr[jidx+2];
1284 jnrD = jjnr[jidx+3];
1285 j_coord_offsetA = DIM*jnrA;
1286 j_coord_offsetB = DIM*jnrB;
1287 j_coord_offsetC = DIM*jnrC;
1288 j_coord_offsetD = DIM*jnrD;
1290 /* load j atom coordinates */
1291 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1292 x+j_coord_offsetC,x+j_coord_offsetD,
1293 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1294 &jy2,&jz2,&jx3,&jy3,&jz3);
1296 /* Calculate displacement vector */
1297 dx00 = _mm_sub_ps(ix0,jx0);
1298 dy00 = _mm_sub_ps(iy0,jy0);
1299 dz00 = _mm_sub_ps(iz0,jz0);
1300 dx11 = _mm_sub_ps(ix1,jx1);
1301 dy11 = _mm_sub_ps(iy1,jy1);
1302 dz11 = _mm_sub_ps(iz1,jz1);
1303 dx12 = _mm_sub_ps(ix1,jx2);
1304 dy12 = _mm_sub_ps(iy1,jy2);
1305 dz12 = _mm_sub_ps(iz1,jz2);
1306 dx13 = _mm_sub_ps(ix1,jx3);
1307 dy13 = _mm_sub_ps(iy1,jy3);
1308 dz13 = _mm_sub_ps(iz1,jz3);
1309 dx21 = _mm_sub_ps(ix2,jx1);
1310 dy21 = _mm_sub_ps(iy2,jy1);
1311 dz21 = _mm_sub_ps(iz2,jz1);
1312 dx22 = _mm_sub_ps(ix2,jx2);
1313 dy22 = _mm_sub_ps(iy2,jy2);
1314 dz22 = _mm_sub_ps(iz2,jz2);
1315 dx23 = _mm_sub_ps(ix2,jx3);
1316 dy23 = _mm_sub_ps(iy2,jy3);
1317 dz23 = _mm_sub_ps(iz2,jz3);
1318 dx31 = _mm_sub_ps(ix3,jx1);
1319 dy31 = _mm_sub_ps(iy3,jy1);
1320 dz31 = _mm_sub_ps(iz3,jz1);
1321 dx32 = _mm_sub_ps(ix3,jx2);
1322 dy32 = _mm_sub_ps(iy3,jy2);
1323 dz32 = _mm_sub_ps(iz3,jz2);
1324 dx33 = _mm_sub_ps(ix3,jx3);
1325 dy33 = _mm_sub_ps(iy3,jy3);
1326 dz33 = _mm_sub_ps(iz3,jz3);
1328 /* Calculate squared distance and things based on it */
1329 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1330 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1331 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1332 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1333 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1334 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1335 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1336 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1337 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1338 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1340 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1341 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1342 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1343 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1344 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1345 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1346 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1347 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1348 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1349 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1351 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1352 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1353 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1354 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1355 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1356 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1357 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1358 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1359 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1361 fjx0 = _mm_setzero_ps();
1362 fjy0 = _mm_setzero_ps();
1363 fjz0 = _mm_setzero_ps();
1364 fjx1 = _mm_setzero_ps();
1365 fjy1 = _mm_setzero_ps();
1366 fjz1 = _mm_setzero_ps();
1367 fjx2 = _mm_setzero_ps();
1368 fjy2 = _mm_setzero_ps();
1369 fjz2 = _mm_setzero_ps();
1370 fjx3 = _mm_setzero_ps();
1371 fjy3 = _mm_setzero_ps();
1372 fjz3 = _mm_setzero_ps();
1374 /**************************
1375 * CALCULATE INTERACTIONS *
1376 **************************/
1378 r00 = _mm_mul_ps(rsq00,rinv00);
1380 /* Calculate table index by multiplying r with table scale and truncate to integer */
1381 rt = _mm_mul_ps(r00,vftabscale);
1382 vfitab = _mm_cvttps_epi32(rt);
1383 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1384 vfitab = _mm_slli_epi32(vfitab,3);
1386 /* CUBIC SPLINE TABLE DISPERSION */
1387 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1388 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1389 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1390 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1391 _MM_TRANSPOSE4_PS(Y,F,G,H);
1392 Heps = _mm_mul_ps(vfeps,H);
1393 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1394 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1395 fvdw6 = _mm_mul_ps(c6_00,FF);
1397 /* CUBIC SPLINE TABLE REPULSION */
1398 vfitab = _mm_add_epi32(vfitab,ifour);
1399 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1400 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1401 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1402 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1403 _MM_TRANSPOSE4_PS(Y,F,G,H);
1404 Heps = _mm_mul_ps(vfeps,H);
1405 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1406 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1407 fvdw12 = _mm_mul_ps(c12_00,FF);
1408 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1412 /* Calculate temporary vectorial force */
1413 tx = _mm_mul_ps(fscal,dx00);
1414 ty = _mm_mul_ps(fscal,dy00);
1415 tz = _mm_mul_ps(fscal,dz00);
1417 /* Update vectorial force */
1418 fix0 = _mm_add_ps(fix0,tx);
1419 fiy0 = _mm_add_ps(fiy0,ty);
1420 fiz0 = _mm_add_ps(fiz0,tz);
1422 fjx0 = _mm_add_ps(fjx0,tx);
1423 fjy0 = _mm_add_ps(fjy0,ty);
1424 fjz0 = _mm_add_ps(fjz0,tz);
1426 /**************************
1427 * CALCULATE INTERACTIONS *
1428 **************************/
1430 /* REACTION-FIELD ELECTROSTATICS */
1431 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1435 /* Calculate temporary vectorial force */
1436 tx = _mm_mul_ps(fscal,dx11);
1437 ty = _mm_mul_ps(fscal,dy11);
1438 tz = _mm_mul_ps(fscal,dz11);
1440 /* Update vectorial force */
1441 fix1 = _mm_add_ps(fix1,tx);
1442 fiy1 = _mm_add_ps(fiy1,ty);
1443 fiz1 = _mm_add_ps(fiz1,tz);
1445 fjx1 = _mm_add_ps(fjx1,tx);
1446 fjy1 = _mm_add_ps(fjy1,ty);
1447 fjz1 = _mm_add_ps(fjz1,tz);
1449 /**************************
1450 * CALCULATE INTERACTIONS *
1451 **************************/
1453 /* REACTION-FIELD ELECTROSTATICS */
1454 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1458 /* Calculate temporary vectorial force */
1459 tx = _mm_mul_ps(fscal,dx12);
1460 ty = _mm_mul_ps(fscal,dy12);
1461 tz = _mm_mul_ps(fscal,dz12);
1463 /* Update vectorial force */
1464 fix1 = _mm_add_ps(fix1,tx);
1465 fiy1 = _mm_add_ps(fiy1,ty);
1466 fiz1 = _mm_add_ps(fiz1,tz);
1468 fjx2 = _mm_add_ps(fjx2,tx);
1469 fjy2 = _mm_add_ps(fjy2,ty);
1470 fjz2 = _mm_add_ps(fjz2,tz);
1472 /**************************
1473 * CALCULATE INTERACTIONS *
1474 **************************/
1476 /* REACTION-FIELD ELECTROSTATICS */
1477 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1481 /* Calculate temporary vectorial force */
1482 tx = _mm_mul_ps(fscal,dx13);
1483 ty = _mm_mul_ps(fscal,dy13);
1484 tz = _mm_mul_ps(fscal,dz13);
1486 /* Update vectorial force */
1487 fix1 = _mm_add_ps(fix1,tx);
1488 fiy1 = _mm_add_ps(fiy1,ty);
1489 fiz1 = _mm_add_ps(fiz1,tz);
1491 fjx3 = _mm_add_ps(fjx3,tx);
1492 fjy3 = _mm_add_ps(fjy3,ty);
1493 fjz3 = _mm_add_ps(fjz3,tz);
1495 /**************************
1496 * CALCULATE INTERACTIONS *
1497 **************************/
1499 /* REACTION-FIELD ELECTROSTATICS */
1500 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1504 /* Calculate temporary vectorial force */
1505 tx = _mm_mul_ps(fscal,dx21);
1506 ty = _mm_mul_ps(fscal,dy21);
1507 tz = _mm_mul_ps(fscal,dz21);
1509 /* Update vectorial force */
1510 fix2 = _mm_add_ps(fix2,tx);
1511 fiy2 = _mm_add_ps(fiy2,ty);
1512 fiz2 = _mm_add_ps(fiz2,tz);
1514 fjx1 = _mm_add_ps(fjx1,tx);
1515 fjy1 = _mm_add_ps(fjy1,ty);
1516 fjz1 = _mm_add_ps(fjz1,tz);
1518 /**************************
1519 * CALCULATE INTERACTIONS *
1520 **************************/
1522 /* REACTION-FIELD ELECTROSTATICS */
1523 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1527 /* Calculate temporary vectorial force */
1528 tx = _mm_mul_ps(fscal,dx22);
1529 ty = _mm_mul_ps(fscal,dy22);
1530 tz = _mm_mul_ps(fscal,dz22);
1532 /* Update vectorial force */
1533 fix2 = _mm_add_ps(fix2,tx);
1534 fiy2 = _mm_add_ps(fiy2,ty);
1535 fiz2 = _mm_add_ps(fiz2,tz);
1537 fjx2 = _mm_add_ps(fjx2,tx);
1538 fjy2 = _mm_add_ps(fjy2,ty);
1539 fjz2 = _mm_add_ps(fjz2,tz);
1541 /**************************
1542 * CALCULATE INTERACTIONS *
1543 **************************/
1545 /* REACTION-FIELD ELECTROSTATICS */
1546 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1550 /* Calculate temporary vectorial force */
1551 tx = _mm_mul_ps(fscal,dx23);
1552 ty = _mm_mul_ps(fscal,dy23);
1553 tz = _mm_mul_ps(fscal,dz23);
1555 /* Update vectorial force */
1556 fix2 = _mm_add_ps(fix2,tx);
1557 fiy2 = _mm_add_ps(fiy2,ty);
1558 fiz2 = _mm_add_ps(fiz2,tz);
1560 fjx3 = _mm_add_ps(fjx3,tx);
1561 fjy3 = _mm_add_ps(fjy3,ty);
1562 fjz3 = _mm_add_ps(fjz3,tz);
1564 /**************************
1565 * CALCULATE INTERACTIONS *
1566 **************************/
1568 /* REACTION-FIELD ELECTROSTATICS */
1569 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1573 /* Calculate temporary vectorial force */
1574 tx = _mm_mul_ps(fscal,dx31);
1575 ty = _mm_mul_ps(fscal,dy31);
1576 tz = _mm_mul_ps(fscal,dz31);
1578 /* Update vectorial force */
1579 fix3 = _mm_add_ps(fix3,tx);
1580 fiy3 = _mm_add_ps(fiy3,ty);
1581 fiz3 = _mm_add_ps(fiz3,tz);
1583 fjx1 = _mm_add_ps(fjx1,tx);
1584 fjy1 = _mm_add_ps(fjy1,ty);
1585 fjz1 = _mm_add_ps(fjz1,tz);
1587 /**************************
1588 * CALCULATE INTERACTIONS *
1589 **************************/
1591 /* REACTION-FIELD ELECTROSTATICS */
1592 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1596 /* Calculate temporary vectorial force */
1597 tx = _mm_mul_ps(fscal,dx32);
1598 ty = _mm_mul_ps(fscal,dy32);
1599 tz = _mm_mul_ps(fscal,dz32);
1601 /* Update vectorial force */
1602 fix3 = _mm_add_ps(fix3,tx);
1603 fiy3 = _mm_add_ps(fiy3,ty);
1604 fiz3 = _mm_add_ps(fiz3,tz);
1606 fjx2 = _mm_add_ps(fjx2,tx);
1607 fjy2 = _mm_add_ps(fjy2,ty);
1608 fjz2 = _mm_add_ps(fjz2,tz);
1610 /**************************
1611 * CALCULATE INTERACTIONS *
1612 **************************/
1614 /* REACTION-FIELD ELECTROSTATICS */
1615 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1619 /* Calculate temporary vectorial force */
1620 tx = _mm_mul_ps(fscal,dx33);
1621 ty = _mm_mul_ps(fscal,dy33);
1622 tz = _mm_mul_ps(fscal,dz33);
1624 /* Update vectorial force */
1625 fix3 = _mm_add_ps(fix3,tx);
1626 fiy3 = _mm_add_ps(fiy3,ty);
1627 fiz3 = _mm_add_ps(fiz3,tz);
1629 fjx3 = _mm_add_ps(fjx3,tx);
1630 fjy3 = _mm_add_ps(fjy3,ty);
1631 fjz3 = _mm_add_ps(fjz3,tz);
1633 fjptrA = f+j_coord_offsetA;
1634 fjptrB = f+j_coord_offsetB;
1635 fjptrC = f+j_coord_offsetC;
1636 fjptrD = f+j_coord_offsetD;
1638 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1639 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1640 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1642 /* Inner loop uses 294 flops */
1645 if(jidx<j_index_end)
1648 /* Get j neighbor index, and coordinate index */
1649 jnrlistA = jjnr[jidx];
1650 jnrlistB = jjnr[jidx+1];
1651 jnrlistC = jjnr[jidx+2];
1652 jnrlistD = jjnr[jidx+3];
1653 /* Sign of each element will be negative for non-real atoms.
1654 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1655 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1657 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1658 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1659 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1660 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1661 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1662 j_coord_offsetA = DIM*jnrA;
1663 j_coord_offsetB = DIM*jnrB;
1664 j_coord_offsetC = DIM*jnrC;
1665 j_coord_offsetD = DIM*jnrD;
1667 /* load j atom coordinates */
1668 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1669 x+j_coord_offsetC,x+j_coord_offsetD,
1670 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1671 &jy2,&jz2,&jx3,&jy3,&jz3);
1673 /* Calculate displacement vector */
1674 dx00 = _mm_sub_ps(ix0,jx0);
1675 dy00 = _mm_sub_ps(iy0,jy0);
1676 dz00 = _mm_sub_ps(iz0,jz0);
1677 dx11 = _mm_sub_ps(ix1,jx1);
1678 dy11 = _mm_sub_ps(iy1,jy1);
1679 dz11 = _mm_sub_ps(iz1,jz1);
1680 dx12 = _mm_sub_ps(ix1,jx2);
1681 dy12 = _mm_sub_ps(iy1,jy2);
1682 dz12 = _mm_sub_ps(iz1,jz2);
1683 dx13 = _mm_sub_ps(ix1,jx3);
1684 dy13 = _mm_sub_ps(iy1,jy3);
1685 dz13 = _mm_sub_ps(iz1,jz3);
1686 dx21 = _mm_sub_ps(ix2,jx1);
1687 dy21 = _mm_sub_ps(iy2,jy1);
1688 dz21 = _mm_sub_ps(iz2,jz1);
1689 dx22 = _mm_sub_ps(ix2,jx2);
1690 dy22 = _mm_sub_ps(iy2,jy2);
1691 dz22 = _mm_sub_ps(iz2,jz2);
1692 dx23 = _mm_sub_ps(ix2,jx3);
1693 dy23 = _mm_sub_ps(iy2,jy3);
1694 dz23 = _mm_sub_ps(iz2,jz3);
1695 dx31 = _mm_sub_ps(ix3,jx1);
1696 dy31 = _mm_sub_ps(iy3,jy1);
1697 dz31 = _mm_sub_ps(iz3,jz1);
1698 dx32 = _mm_sub_ps(ix3,jx2);
1699 dy32 = _mm_sub_ps(iy3,jy2);
1700 dz32 = _mm_sub_ps(iz3,jz2);
1701 dx33 = _mm_sub_ps(ix3,jx3);
1702 dy33 = _mm_sub_ps(iy3,jy3);
1703 dz33 = _mm_sub_ps(iz3,jz3);
1705 /* Calculate squared distance and things based on it */
1706 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1707 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1708 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1709 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1710 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1711 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1712 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1713 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1714 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1715 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1717 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1718 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1719 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1720 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1721 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1722 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1723 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1724 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1725 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1726 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1728 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1729 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1730 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1731 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1732 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1733 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1734 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1735 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1736 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1738 fjx0 = _mm_setzero_ps();
1739 fjy0 = _mm_setzero_ps();
1740 fjz0 = _mm_setzero_ps();
1741 fjx1 = _mm_setzero_ps();
1742 fjy1 = _mm_setzero_ps();
1743 fjz1 = _mm_setzero_ps();
1744 fjx2 = _mm_setzero_ps();
1745 fjy2 = _mm_setzero_ps();
1746 fjz2 = _mm_setzero_ps();
1747 fjx3 = _mm_setzero_ps();
1748 fjy3 = _mm_setzero_ps();
1749 fjz3 = _mm_setzero_ps();
1751 /**************************
1752 * CALCULATE INTERACTIONS *
1753 **************************/
1755 r00 = _mm_mul_ps(rsq00,rinv00);
1756 r00 = _mm_andnot_ps(dummy_mask,r00);
1758 /* Calculate table index by multiplying r with table scale and truncate to integer */
1759 rt = _mm_mul_ps(r00,vftabscale);
1760 vfitab = _mm_cvttps_epi32(rt);
1761 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1762 vfitab = _mm_slli_epi32(vfitab,3);
1764 /* CUBIC SPLINE TABLE DISPERSION */
1765 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1766 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1767 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1768 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1769 _MM_TRANSPOSE4_PS(Y,F,G,H);
1770 Heps = _mm_mul_ps(vfeps,H);
1771 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1772 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1773 fvdw6 = _mm_mul_ps(c6_00,FF);
1775 /* CUBIC SPLINE TABLE REPULSION */
1776 vfitab = _mm_add_epi32(vfitab,ifour);
1777 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1778 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1779 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1780 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1781 _MM_TRANSPOSE4_PS(Y,F,G,H);
1782 Heps = _mm_mul_ps(vfeps,H);
1783 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1784 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1785 fvdw12 = _mm_mul_ps(c12_00,FF);
1786 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1790 fscal = _mm_andnot_ps(dummy_mask,fscal);
1792 /* Calculate temporary vectorial force */
1793 tx = _mm_mul_ps(fscal,dx00);
1794 ty = _mm_mul_ps(fscal,dy00);
1795 tz = _mm_mul_ps(fscal,dz00);
1797 /* Update vectorial force */
1798 fix0 = _mm_add_ps(fix0,tx);
1799 fiy0 = _mm_add_ps(fiy0,ty);
1800 fiz0 = _mm_add_ps(fiz0,tz);
1802 fjx0 = _mm_add_ps(fjx0,tx);
1803 fjy0 = _mm_add_ps(fjy0,ty);
1804 fjz0 = _mm_add_ps(fjz0,tz);
1806 /**************************
1807 * CALCULATE INTERACTIONS *
1808 **************************/
1810 /* REACTION-FIELD ELECTROSTATICS */
1811 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1815 fscal = _mm_andnot_ps(dummy_mask,fscal);
1817 /* Calculate temporary vectorial force */
1818 tx = _mm_mul_ps(fscal,dx11);
1819 ty = _mm_mul_ps(fscal,dy11);
1820 tz = _mm_mul_ps(fscal,dz11);
1822 /* Update vectorial force */
1823 fix1 = _mm_add_ps(fix1,tx);
1824 fiy1 = _mm_add_ps(fiy1,ty);
1825 fiz1 = _mm_add_ps(fiz1,tz);
1827 fjx1 = _mm_add_ps(fjx1,tx);
1828 fjy1 = _mm_add_ps(fjy1,ty);
1829 fjz1 = _mm_add_ps(fjz1,tz);
1831 /**************************
1832 * CALCULATE INTERACTIONS *
1833 **************************/
1835 /* REACTION-FIELD ELECTROSTATICS */
1836 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1840 fscal = _mm_andnot_ps(dummy_mask,fscal);
1842 /* Calculate temporary vectorial force */
1843 tx = _mm_mul_ps(fscal,dx12);
1844 ty = _mm_mul_ps(fscal,dy12);
1845 tz = _mm_mul_ps(fscal,dz12);
1847 /* Update vectorial force */
1848 fix1 = _mm_add_ps(fix1,tx);
1849 fiy1 = _mm_add_ps(fiy1,ty);
1850 fiz1 = _mm_add_ps(fiz1,tz);
1852 fjx2 = _mm_add_ps(fjx2,tx);
1853 fjy2 = _mm_add_ps(fjy2,ty);
1854 fjz2 = _mm_add_ps(fjz2,tz);
1856 /**************************
1857 * CALCULATE INTERACTIONS *
1858 **************************/
1860 /* REACTION-FIELD ELECTROSTATICS */
1861 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1865 fscal = _mm_andnot_ps(dummy_mask,fscal);
1867 /* Calculate temporary vectorial force */
1868 tx = _mm_mul_ps(fscal,dx13);
1869 ty = _mm_mul_ps(fscal,dy13);
1870 tz = _mm_mul_ps(fscal,dz13);
1872 /* Update vectorial force */
1873 fix1 = _mm_add_ps(fix1,tx);
1874 fiy1 = _mm_add_ps(fiy1,ty);
1875 fiz1 = _mm_add_ps(fiz1,tz);
1877 fjx3 = _mm_add_ps(fjx3,tx);
1878 fjy3 = _mm_add_ps(fjy3,ty);
1879 fjz3 = _mm_add_ps(fjz3,tz);
1881 /**************************
1882 * CALCULATE INTERACTIONS *
1883 **************************/
1885 /* REACTION-FIELD ELECTROSTATICS */
1886 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1890 fscal = _mm_andnot_ps(dummy_mask,fscal);
1892 /* Calculate temporary vectorial force */
1893 tx = _mm_mul_ps(fscal,dx21);
1894 ty = _mm_mul_ps(fscal,dy21);
1895 tz = _mm_mul_ps(fscal,dz21);
1897 /* Update vectorial force */
1898 fix2 = _mm_add_ps(fix2,tx);
1899 fiy2 = _mm_add_ps(fiy2,ty);
1900 fiz2 = _mm_add_ps(fiz2,tz);
1902 fjx1 = _mm_add_ps(fjx1,tx);
1903 fjy1 = _mm_add_ps(fjy1,ty);
1904 fjz1 = _mm_add_ps(fjz1,tz);
1906 /**************************
1907 * CALCULATE INTERACTIONS *
1908 **************************/
1910 /* REACTION-FIELD ELECTROSTATICS */
1911 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1915 fscal = _mm_andnot_ps(dummy_mask,fscal);
1917 /* Calculate temporary vectorial force */
1918 tx = _mm_mul_ps(fscal,dx22);
1919 ty = _mm_mul_ps(fscal,dy22);
1920 tz = _mm_mul_ps(fscal,dz22);
1922 /* Update vectorial force */
1923 fix2 = _mm_add_ps(fix2,tx);
1924 fiy2 = _mm_add_ps(fiy2,ty);
1925 fiz2 = _mm_add_ps(fiz2,tz);
1927 fjx2 = _mm_add_ps(fjx2,tx);
1928 fjy2 = _mm_add_ps(fjy2,ty);
1929 fjz2 = _mm_add_ps(fjz2,tz);
1931 /**************************
1932 * CALCULATE INTERACTIONS *
1933 **************************/
1935 /* REACTION-FIELD ELECTROSTATICS */
1936 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1940 fscal = _mm_andnot_ps(dummy_mask,fscal);
1942 /* Calculate temporary vectorial force */
1943 tx = _mm_mul_ps(fscal,dx23);
1944 ty = _mm_mul_ps(fscal,dy23);
1945 tz = _mm_mul_ps(fscal,dz23);
1947 /* Update vectorial force */
1948 fix2 = _mm_add_ps(fix2,tx);
1949 fiy2 = _mm_add_ps(fiy2,ty);
1950 fiz2 = _mm_add_ps(fiz2,tz);
1952 fjx3 = _mm_add_ps(fjx3,tx);
1953 fjy3 = _mm_add_ps(fjy3,ty);
1954 fjz3 = _mm_add_ps(fjz3,tz);
1956 /**************************
1957 * CALCULATE INTERACTIONS *
1958 **************************/
1960 /* REACTION-FIELD ELECTROSTATICS */
1961 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1965 fscal = _mm_andnot_ps(dummy_mask,fscal);
1967 /* Calculate temporary vectorial force */
1968 tx = _mm_mul_ps(fscal,dx31);
1969 ty = _mm_mul_ps(fscal,dy31);
1970 tz = _mm_mul_ps(fscal,dz31);
1972 /* Update vectorial force */
1973 fix3 = _mm_add_ps(fix3,tx);
1974 fiy3 = _mm_add_ps(fiy3,ty);
1975 fiz3 = _mm_add_ps(fiz3,tz);
1977 fjx1 = _mm_add_ps(fjx1,tx);
1978 fjy1 = _mm_add_ps(fjy1,ty);
1979 fjz1 = _mm_add_ps(fjz1,tz);
1981 /**************************
1982 * CALCULATE INTERACTIONS *
1983 **************************/
1985 /* REACTION-FIELD ELECTROSTATICS */
1986 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1990 fscal = _mm_andnot_ps(dummy_mask,fscal);
1992 /* Calculate temporary vectorial force */
1993 tx = _mm_mul_ps(fscal,dx32);
1994 ty = _mm_mul_ps(fscal,dy32);
1995 tz = _mm_mul_ps(fscal,dz32);
1997 /* Update vectorial force */
1998 fix3 = _mm_add_ps(fix3,tx);
1999 fiy3 = _mm_add_ps(fiy3,ty);
2000 fiz3 = _mm_add_ps(fiz3,tz);
2002 fjx2 = _mm_add_ps(fjx2,tx);
2003 fjy2 = _mm_add_ps(fjy2,ty);
2004 fjz2 = _mm_add_ps(fjz2,tz);
2006 /**************************
2007 * CALCULATE INTERACTIONS *
2008 **************************/
2010 /* REACTION-FIELD ELECTROSTATICS */
2011 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
2015 fscal = _mm_andnot_ps(dummy_mask,fscal);
2017 /* Calculate temporary vectorial force */
2018 tx = _mm_mul_ps(fscal,dx33);
2019 ty = _mm_mul_ps(fscal,dy33);
2020 tz = _mm_mul_ps(fscal,dz33);
2022 /* Update vectorial force */
2023 fix3 = _mm_add_ps(fix3,tx);
2024 fiy3 = _mm_add_ps(fiy3,ty);
2025 fiz3 = _mm_add_ps(fiz3,tz);
2027 fjx3 = _mm_add_ps(fjx3,tx);
2028 fjy3 = _mm_add_ps(fjy3,ty);
2029 fjz3 = _mm_add_ps(fjz3,tz);
2031 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2032 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2033 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2034 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2036 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2037 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2038 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2040 /* Inner loop uses 295 flops */
2043 /* End of innermost loop */
2045 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2046 f+i_coord_offset,fshift+i_shift_offset);
2048 /* Increment number of inner iterations */
2049 inneriter += j_index_end - j_index_start;
2051 /* Outer loop uses 24 flops */
2054 /* Increment number of outer iterations */
2057 /* Update outer/inner flops */
2059 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*295);