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36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_sse4_1_single.h"
50 #include "kernelutil_x86_sse4_1_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_VF_sse4_1_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LJEwald
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_VF_sse4_1_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
93 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
94 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
95 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
96 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
97 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
98 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
99 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
100 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
101 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
102 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
103 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
104 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
105 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
106 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
107 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
108 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
109 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
110 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
111 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
114 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
117 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
118 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
129 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
131 __m128 one_half = _mm_set1_ps(0.5);
132 __m128 minus_one = _mm_set1_ps(-1.0);
134 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
136 __m128 dummy_mask,cutoff_mask;
137 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
138 __m128 one = _mm_set1_ps(1.0);
139 __m128 two = _mm_set1_ps(2.0);
145 jindex = nlist->jindex;
147 shiftidx = nlist->shift;
149 shiftvec = fr->shift_vec[0];
150 fshift = fr->fshift[0];
151 facel = _mm_set1_ps(fr->epsfac);
152 charge = mdatoms->chargeA;
153 nvdwtype = fr->ntype;
155 vdwtype = mdatoms->typeA;
156 vdwgridparam = fr->ljpme_c6grid;
157 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
158 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
159 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
161 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
162 ewtab = fr->ic->tabq_coul_FDV0;
163 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
164 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
166 /* Setup water-specific parameters */
167 inr = nlist->iinr[0];
168 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
169 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
170 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
171 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
173 jq1 = _mm_set1_ps(charge[inr+1]);
174 jq2 = _mm_set1_ps(charge[inr+2]);
175 jq3 = _mm_set1_ps(charge[inr+3]);
176 vdwjidx0A = 2*vdwtype[inr+0];
177 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
178 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
179 c6grid_00 = _mm_set1_ps(vdwgridparam[vdwioffset0+vdwjidx0A]);
180 qq11 = _mm_mul_ps(iq1,jq1);
181 qq12 = _mm_mul_ps(iq1,jq2);
182 qq13 = _mm_mul_ps(iq1,jq3);
183 qq21 = _mm_mul_ps(iq2,jq1);
184 qq22 = _mm_mul_ps(iq2,jq2);
185 qq23 = _mm_mul_ps(iq2,jq3);
186 qq31 = _mm_mul_ps(iq3,jq1);
187 qq32 = _mm_mul_ps(iq3,jq2);
188 qq33 = _mm_mul_ps(iq3,jq3);
190 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
191 rcutoff_scalar = fr->rcoulomb;
192 rcutoff = _mm_set1_ps(rcutoff_scalar);
193 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
195 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
196 rvdw = _mm_set1_ps(fr->rvdw);
198 /* Avoid stupid compiler warnings */
199 jnrA = jnrB = jnrC = jnrD = 0;
208 for(iidx=0;iidx<4*DIM;iidx++)
213 /* Start outer loop over neighborlists */
214 for(iidx=0; iidx<nri; iidx++)
216 /* Load shift vector for this list */
217 i_shift_offset = DIM*shiftidx[iidx];
219 /* Load limits for loop over neighbors */
220 j_index_start = jindex[iidx];
221 j_index_end = jindex[iidx+1];
223 /* Get outer coordinate index */
225 i_coord_offset = DIM*inr;
227 /* Load i particle coords and add shift vector */
228 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
229 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
231 fix0 = _mm_setzero_ps();
232 fiy0 = _mm_setzero_ps();
233 fiz0 = _mm_setzero_ps();
234 fix1 = _mm_setzero_ps();
235 fiy1 = _mm_setzero_ps();
236 fiz1 = _mm_setzero_ps();
237 fix2 = _mm_setzero_ps();
238 fiy2 = _mm_setzero_ps();
239 fiz2 = _mm_setzero_ps();
240 fix3 = _mm_setzero_ps();
241 fiy3 = _mm_setzero_ps();
242 fiz3 = _mm_setzero_ps();
244 /* Reset potential sums */
245 velecsum = _mm_setzero_ps();
246 vvdwsum = _mm_setzero_ps();
248 /* Start inner kernel loop */
249 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
252 /* Get j neighbor index, and coordinate index */
257 j_coord_offsetA = DIM*jnrA;
258 j_coord_offsetB = DIM*jnrB;
259 j_coord_offsetC = DIM*jnrC;
260 j_coord_offsetD = DIM*jnrD;
262 /* load j atom coordinates */
263 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
264 x+j_coord_offsetC,x+j_coord_offsetD,
265 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
266 &jy2,&jz2,&jx3,&jy3,&jz3);
268 /* Calculate displacement vector */
269 dx00 = _mm_sub_ps(ix0,jx0);
270 dy00 = _mm_sub_ps(iy0,jy0);
271 dz00 = _mm_sub_ps(iz0,jz0);
272 dx11 = _mm_sub_ps(ix1,jx1);
273 dy11 = _mm_sub_ps(iy1,jy1);
274 dz11 = _mm_sub_ps(iz1,jz1);
275 dx12 = _mm_sub_ps(ix1,jx2);
276 dy12 = _mm_sub_ps(iy1,jy2);
277 dz12 = _mm_sub_ps(iz1,jz2);
278 dx13 = _mm_sub_ps(ix1,jx3);
279 dy13 = _mm_sub_ps(iy1,jy3);
280 dz13 = _mm_sub_ps(iz1,jz3);
281 dx21 = _mm_sub_ps(ix2,jx1);
282 dy21 = _mm_sub_ps(iy2,jy1);
283 dz21 = _mm_sub_ps(iz2,jz1);
284 dx22 = _mm_sub_ps(ix2,jx2);
285 dy22 = _mm_sub_ps(iy2,jy2);
286 dz22 = _mm_sub_ps(iz2,jz2);
287 dx23 = _mm_sub_ps(ix2,jx3);
288 dy23 = _mm_sub_ps(iy2,jy3);
289 dz23 = _mm_sub_ps(iz2,jz3);
290 dx31 = _mm_sub_ps(ix3,jx1);
291 dy31 = _mm_sub_ps(iy3,jy1);
292 dz31 = _mm_sub_ps(iz3,jz1);
293 dx32 = _mm_sub_ps(ix3,jx2);
294 dy32 = _mm_sub_ps(iy3,jy2);
295 dz32 = _mm_sub_ps(iz3,jz2);
296 dx33 = _mm_sub_ps(ix3,jx3);
297 dy33 = _mm_sub_ps(iy3,jy3);
298 dz33 = _mm_sub_ps(iz3,jz3);
300 /* Calculate squared distance and things based on it */
301 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
302 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
303 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
304 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
305 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
306 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
307 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
308 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
309 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
310 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
312 rinv00 = gmx_mm_invsqrt_ps(rsq00);
313 rinv11 = gmx_mm_invsqrt_ps(rsq11);
314 rinv12 = gmx_mm_invsqrt_ps(rsq12);
315 rinv13 = gmx_mm_invsqrt_ps(rsq13);
316 rinv21 = gmx_mm_invsqrt_ps(rsq21);
317 rinv22 = gmx_mm_invsqrt_ps(rsq22);
318 rinv23 = gmx_mm_invsqrt_ps(rsq23);
319 rinv31 = gmx_mm_invsqrt_ps(rsq31);
320 rinv32 = gmx_mm_invsqrt_ps(rsq32);
321 rinv33 = gmx_mm_invsqrt_ps(rsq33);
323 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
324 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
325 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
326 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
327 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
328 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
329 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
330 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
331 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
332 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
334 fjx0 = _mm_setzero_ps();
335 fjy0 = _mm_setzero_ps();
336 fjz0 = _mm_setzero_ps();
337 fjx1 = _mm_setzero_ps();
338 fjy1 = _mm_setzero_ps();
339 fjz1 = _mm_setzero_ps();
340 fjx2 = _mm_setzero_ps();
341 fjy2 = _mm_setzero_ps();
342 fjz2 = _mm_setzero_ps();
343 fjx3 = _mm_setzero_ps();
344 fjy3 = _mm_setzero_ps();
345 fjz3 = _mm_setzero_ps();
347 /**************************
348 * CALCULATE INTERACTIONS *
349 **************************/
351 if (gmx_mm_any_lt(rsq00,rcutoff2))
354 r00 = _mm_mul_ps(rsq00,rinv00);
356 /* Analytical LJ-PME */
357 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
358 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
359 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
360 exponent = gmx_simd_exp_r(ewcljrsq);
361 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
362 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
363 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
364 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
365 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
366 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth),
367 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_add_ps(_mm_mul_ps(c6_00,sh_vdw_invrcut6),_mm_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth));
368 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
369 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00);
371 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
373 /* Update potential sum for this i atom from the interaction with this j atom. */
374 vvdw = _mm_and_ps(vvdw,cutoff_mask);
375 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
379 fscal = _mm_and_ps(fscal,cutoff_mask);
381 /* Calculate temporary vectorial force */
382 tx = _mm_mul_ps(fscal,dx00);
383 ty = _mm_mul_ps(fscal,dy00);
384 tz = _mm_mul_ps(fscal,dz00);
386 /* Update vectorial force */
387 fix0 = _mm_add_ps(fix0,tx);
388 fiy0 = _mm_add_ps(fiy0,ty);
389 fiz0 = _mm_add_ps(fiz0,tz);
391 fjx0 = _mm_add_ps(fjx0,tx);
392 fjy0 = _mm_add_ps(fjy0,ty);
393 fjz0 = _mm_add_ps(fjz0,tz);
397 /**************************
398 * CALCULATE INTERACTIONS *
399 **************************/
401 if (gmx_mm_any_lt(rsq11,rcutoff2))
404 r11 = _mm_mul_ps(rsq11,rinv11);
406 /* EWALD ELECTROSTATICS */
408 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
409 ewrt = _mm_mul_ps(r11,ewtabscale);
410 ewitab = _mm_cvttps_epi32(ewrt);
411 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
412 ewitab = _mm_slli_epi32(ewitab,2);
413 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
414 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
415 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
416 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
417 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
418 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
419 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
420 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec));
421 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
423 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
425 /* Update potential sum for this i atom from the interaction with this j atom. */
426 velec = _mm_and_ps(velec,cutoff_mask);
427 velecsum = _mm_add_ps(velecsum,velec);
431 fscal = _mm_and_ps(fscal,cutoff_mask);
433 /* Calculate temporary vectorial force */
434 tx = _mm_mul_ps(fscal,dx11);
435 ty = _mm_mul_ps(fscal,dy11);
436 tz = _mm_mul_ps(fscal,dz11);
438 /* Update vectorial force */
439 fix1 = _mm_add_ps(fix1,tx);
440 fiy1 = _mm_add_ps(fiy1,ty);
441 fiz1 = _mm_add_ps(fiz1,tz);
443 fjx1 = _mm_add_ps(fjx1,tx);
444 fjy1 = _mm_add_ps(fjy1,ty);
445 fjz1 = _mm_add_ps(fjz1,tz);
449 /**************************
450 * CALCULATE INTERACTIONS *
451 **************************/
453 if (gmx_mm_any_lt(rsq12,rcutoff2))
456 r12 = _mm_mul_ps(rsq12,rinv12);
458 /* EWALD ELECTROSTATICS */
460 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
461 ewrt = _mm_mul_ps(r12,ewtabscale);
462 ewitab = _mm_cvttps_epi32(ewrt);
463 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
464 ewitab = _mm_slli_epi32(ewitab,2);
465 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
466 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
467 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
468 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
469 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
470 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
471 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
472 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec));
473 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
475 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 velec = _mm_and_ps(velec,cutoff_mask);
479 velecsum = _mm_add_ps(velecsum,velec);
483 fscal = _mm_and_ps(fscal,cutoff_mask);
485 /* Calculate temporary vectorial force */
486 tx = _mm_mul_ps(fscal,dx12);
487 ty = _mm_mul_ps(fscal,dy12);
488 tz = _mm_mul_ps(fscal,dz12);
490 /* Update vectorial force */
491 fix1 = _mm_add_ps(fix1,tx);
492 fiy1 = _mm_add_ps(fiy1,ty);
493 fiz1 = _mm_add_ps(fiz1,tz);
495 fjx2 = _mm_add_ps(fjx2,tx);
496 fjy2 = _mm_add_ps(fjy2,ty);
497 fjz2 = _mm_add_ps(fjz2,tz);
501 /**************************
502 * CALCULATE INTERACTIONS *
503 **************************/
505 if (gmx_mm_any_lt(rsq13,rcutoff2))
508 r13 = _mm_mul_ps(rsq13,rinv13);
510 /* EWALD ELECTROSTATICS */
512 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
513 ewrt = _mm_mul_ps(r13,ewtabscale);
514 ewitab = _mm_cvttps_epi32(ewrt);
515 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
516 ewitab = _mm_slli_epi32(ewitab,2);
517 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
518 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
519 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
520 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
521 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
522 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
523 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
524 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_sub_ps(rinv13,sh_ewald),velec));
525 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
527 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
529 /* Update potential sum for this i atom from the interaction with this j atom. */
530 velec = _mm_and_ps(velec,cutoff_mask);
531 velecsum = _mm_add_ps(velecsum,velec);
535 fscal = _mm_and_ps(fscal,cutoff_mask);
537 /* Calculate temporary vectorial force */
538 tx = _mm_mul_ps(fscal,dx13);
539 ty = _mm_mul_ps(fscal,dy13);
540 tz = _mm_mul_ps(fscal,dz13);
542 /* Update vectorial force */
543 fix1 = _mm_add_ps(fix1,tx);
544 fiy1 = _mm_add_ps(fiy1,ty);
545 fiz1 = _mm_add_ps(fiz1,tz);
547 fjx3 = _mm_add_ps(fjx3,tx);
548 fjy3 = _mm_add_ps(fjy3,ty);
549 fjz3 = _mm_add_ps(fjz3,tz);
553 /**************************
554 * CALCULATE INTERACTIONS *
555 **************************/
557 if (gmx_mm_any_lt(rsq21,rcutoff2))
560 r21 = _mm_mul_ps(rsq21,rinv21);
562 /* EWALD ELECTROSTATICS */
564 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
565 ewrt = _mm_mul_ps(r21,ewtabscale);
566 ewitab = _mm_cvttps_epi32(ewrt);
567 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
568 ewitab = _mm_slli_epi32(ewitab,2);
569 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
570 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
571 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
572 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
573 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
574 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
575 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
576 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec));
577 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
579 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
581 /* Update potential sum for this i atom from the interaction with this j atom. */
582 velec = _mm_and_ps(velec,cutoff_mask);
583 velecsum = _mm_add_ps(velecsum,velec);
587 fscal = _mm_and_ps(fscal,cutoff_mask);
589 /* Calculate temporary vectorial force */
590 tx = _mm_mul_ps(fscal,dx21);
591 ty = _mm_mul_ps(fscal,dy21);
592 tz = _mm_mul_ps(fscal,dz21);
594 /* Update vectorial force */
595 fix2 = _mm_add_ps(fix2,tx);
596 fiy2 = _mm_add_ps(fiy2,ty);
597 fiz2 = _mm_add_ps(fiz2,tz);
599 fjx1 = _mm_add_ps(fjx1,tx);
600 fjy1 = _mm_add_ps(fjy1,ty);
601 fjz1 = _mm_add_ps(fjz1,tz);
605 /**************************
606 * CALCULATE INTERACTIONS *
607 **************************/
609 if (gmx_mm_any_lt(rsq22,rcutoff2))
612 r22 = _mm_mul_ps(rsq22,rinv22);
614 /* EWALD ELECTROSTATICS */
616 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
617 ewrt = _mm_mul_ps(r22,ewtabscale);
618 ewitab = _mm_cvttps_epi32(ewrt);
619 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
620 ewitab = _mm_slli_epi32(ewitab,2);
621 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
622 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
623 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
624 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
625 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
626 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
627 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
628 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec));
629 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
631 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
633 /* Update potential sum for this i atom from the interaction with this j atom. */
634 velec = _mm_and_ps(velec,cutoff_mask);
635 velecsum = _mm_add_ps(velecsum,velec);
639 fscal = _mm_and_ps(fscal,cutoff_mask);
641 /* Calculate temporary vectorial force */
642 tx = _mm_mul_ps(fscal,dx22);
643 ty = _mm_mul_ps(fscal,dy22);
644 tz = _mm_mul_ps(fscal,dz22);
646 /* Update vectorial force */
647 fix2 = _mm_add_ps(fix2,tx);
648 fiy2 = _mm_add_ps(fiy2,ty);
649 fiz2 = _mm_add_ps(fiz2,tz);
651 fjx2 = _mm_add_ps(fjx2,tx);
652 fjy2 = _mm_add_ps(fjy2,ty);
653 fjz2 = _mm_add_ps(fjz2,tz);
657 /**************************
658 * CALCULATE INTERACTIONS *
659 **************************/
661 if (gmx_mm_any_lt(rsq23,rcutoff2))
664 r23 = _mm_mul_ps(rsq23,rinv23);
666 /* EWALD ELECTROSTATICS */
668 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
669 ewrt = _mm_mul_ps(r23,ewtabscale);
670 ewitab = _mm_cvttps_epi32(ewrt);
671 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
672 ewitab = _mm_slli_epi32(ewitab,2);
673 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
674 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
675 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
676 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
677 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
678 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
679 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
680 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_sub_ps(rinv23,sh_ewald),velec));
681 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
683 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
685 /* Update potential sum for this i atom from the interaction with this j atom. */
686 velec = _mm_and_ps(velec,cutoff_mask);
687 velecsum = _mm_add_ps(velecsum,velec);
691 fscal = _mm_and_ps(fscal,cutoff_mask);
693 /* Calculate temporary vectorial force */
694 tx = _mm_mul_ps(fscal,dx23);
695 ty = _mm_mul_ps(fscal,dy23);
696 tz = _mm_mul_ps(fscal,dz23);
698 /* Update vectorial force */
699 fix2 = _mm_add_ps(fix2,tx);
700 fiy2 = _mm_add_ps(fiy2,ty);
701 fiz2 = _mm_add_ps(fiz2,tz);
703 fjx3 = _mm_add_ps(fjx3,tx);
704 fjy3 = _mm_add_ps(fjy3,ty);
705 fjz3 = _mm_add_ps(fjz3,tz);
709 /**************************
710 * CALCULATE INTERACTIONS *
711 **************************/
713 if (gmx_mm_any_lt(rsq31,rcutoff2))
716 r31 = _mm_mul_ps(rsq31,rinv31);
718 /* EWALD ELECTROSTATICS */
720 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
721 ewrt = _mm_mul_ps(r31,ewtabscale);
722 ewitab = _mm_cvttps_epi32(ewrt);
723 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
724 ewitab = _mm_slli_epi32(ewitab,2);
725 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
726 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
727 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
728 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
729 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
730 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
731 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
732 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_sub_ps(rinv31,sh_ewald),velec));
733 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
735 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
737 /* Update potential sum for this i atom from the interaction with this j atom. */
738 velec = _mm_and_ps(velec,cutoff_mask);
739 velecsum = _mm_add_ps(velecsum,velec);
743 fscal = _mm_and_ps(fscal,cutoff_mask);
745 /* Calculate temporary vectorial force */
746 tx = _mm_mul_ps(fscal,dx31);
747 ty = _mm_mul_ps(fscal,dy31);
748 tz = _mm_mul_ps(fscal,dz31);
750 /* Update vectorial force */
751 fix3 = _mm_add_ps(fix3,tx);
752 fiy3 = _mm_add_ps(fiy3,ty);
753 fiz3 = _mm_add_ps(fiz3,tz);
755 fjx1 = _mm_add_ps(fjx1,tx);
756 fjy1 = _mm_add_ps(fjy1,ty);
757 fjz1 = _mm_add_ps(fjz1,tz);
761 /**************************
762 * CALCULATE INTERACTIONS *
763 **************************/
765 if (gmx_mm_any_lt(rsq32,rcutoff2))
768 r32 = _mm_mul_ps(rsq32,rinv32);
770 /* EWALD ELECTROSTATICS */
772 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
773 ewrt = _mm_mul_ps(r32,ewtabscale);
774 ewitab = _mm_cvttps_epi32(ewrt);
775 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
776 ewitab = _mm_slli_epi32(ewitab,2);
777 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
778 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
779 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
780 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
781 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
782 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
783 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
784 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_sub_ps(rinv32,sh_ewald),velec));
785 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
787 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
789 /* Update potential sum for this i atom from the interaction with this j atom. */
790 velec = _mm_and_ps(velec,cutoff_mask);
791 velecsum = _mm_add_ps(velecsum,velec);
795 fscal = _mm_and_ps(fscal,cutoff_mask);
797 /* Calculate temporary vectorial force */
798 tx = _mm_mul_ps(fscal,dx32);
799 ty = _mm_mul_ps(fscal,dy32);
800 tz = _mm_mul_ps(fscal,dz32);
802 /* Update vectorial force */
803 fix3 = _mm_add_ps(fix3,tx);
804 fiy3 = _mm_add_ps(fiy3,ty);
805 fiz3 = _mm_add_ps(fiz3,tz);
807 fjx2 = _mm_add_ps(fjx2,tx);
808 fjy2 = _mm_add_ps(fjy2,ty);
809 fjz2 = _mm_add_ps(fjz2,tz);
813 /**************************
814 * CALCULATE INTERACTIONS *
815 **************************/
817 if (gmx_mm_any_lt(rsq33,rcutoff2))
820 r33 = _mm_mul_ps(rsq33,rinv33);
822 /* EWALD ELECTROSTATICS */
824 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
825 ewrt = _mm_mul_ps(r33,ewtabscale);
826 ewitab = _mm_cvttps_epi32(ewrt);
827 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
828 ewitab = _mm_slli_epi32(ewitab,2);
829 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
830 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
831 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
832 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
833 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
834 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
835 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
836 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_sub_ps(rinv33,sh_ewald),velec));
837 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
839 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
841 /* Update potential sum for this i atom from the interaction with this j atom. */
842 velec = _mm_and_ps(velec,cutoff_mask);
843 velecsum = _mm_add_ps(velecsum,velec);
847 fscal = _mm_and_ps(fscal,cutoff_mask);
849 /* Calculate temporary vectorial force */
850 tx = _mm_mul_ps(fscal,dx33);
851 ty = _mm_mul_ps(fscal,dy33);
852 tz = _mm_mul_ps(fscal,dz33);
854 /* Update vectorial force */
855 fix3 = _mm_add_ps(fix3,tx);
856 fiy3 = _mm_add_ps(fiy3,ty);
857 fiz3 = _mm_add_ps(fiz3,tz);
859 fjx3 = _mm_add_ps(fjx3,tx);
860 fjy3 = _mm_add_ps(fjy3,ty);
861 fjz3 = _mm_add_ps(fjz3,tz);
865 fjptrA = f+j_coord_offsetA;
866 fjptrB = f+j_coord_offsetB;
867 fjptrC = f+j_coord_offsetC;
868 fjptrD = f+j_coord_offsetD;
870 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
871 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
872 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
874 /* Inner loop uses 479 flops */
880 /* Get j neighbor index, and coordinate index */
881 jnrlistA = jjnr[jidx];
882 jnrlistB = jjnr[jidx+1];
883 jnrlistC = jjnr[jidx+2];
884 jnrlistD = jjnr[jidx+3];
885 /* Sign of each element will be negative for non-real atoms.
886 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
887 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
889 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
890 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
891 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
892 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
893 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
894 j_coord_offsetA = DIM*jnrA;
895 j_coord_offsetB = DIM*jnrB;
896 j_coord_offsetC = DIM*jnrC;
897 j_coord_offsetD = DIM*jnrD;
899 /* load j atom coordinates */
900 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
901 x+j_coord_offsetC,x+j_coord_offsetD,
902 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
903 &jy2,&jz2,&jx3,&jy3,&jz3);
905 /* Calculate displacement vector */
906 dx00 = _mm_sub_ps(ix0,jx0);
907 dy00 = _mm_sub_ps(iy0,jy0);
908 dz00 = _mm_sub_ps(iz0,jz0);
909 dx11 = _mm_sub_ps(ix1,jx1);
910 dy11 = _mm_sub_ps(iy1,jy1);
911 dz11 = _mm_sub_ps(iz1,jz1);
912 dx12 = _mm_sub_ps(ix1,jx2);
913 dy12 = _mm_sub_ps(iy1,jy2);
914 dz12 = _mm_sub_ps(iz1,jz2);
915 dx13 = _mm_sub_ps(ix1,jx3);
916 dy13 = _mm_sub_ps(iy1,jy3);
917 dz13 = _mm_sub_ps(iz1,jz3);
918 dx21 = _mm_sub_ps(ix2,jx1);
919 dy21 = _mm_sub_ps(iy2,jy1);
920 dz21 = _mm_sub_ps(iz2,jz1);
921 dx22 = _mm_sub_ps(ix2,jx2);
922 dy22 = _mm_sub_ps(iy2,jy2);
923 dz22 = _mm_sub_ps(iz2,jz2);
924 dx23 = _mm_sub_ps(ix2,jx3);
925 dy23 = _mm_sub_ps(iy2,jy3);
926 dz23 = _mm_sub_ps(iz2,jz3);
927 dx31 = _mm_sub_ps(ix3,jx1);
928 dy31 = _mm_sub_ps(iy3,jy1);
929 dz31 = _mm_sub_ps(iz3,jz1);
930 dx32 = _mm_sub_ps(ix3,jx2);
931 dy32 = _mm_sub_ps(iy3,jy2);
932 dz32 = _mm_sub_ps(iz3,jz2);
933 dx33 = _mm_sub_ps(ix3,jx3);
934 dy33 = _mm_sub_ps(iy3,jy3);
935 dz33 = _mm_sub_ps(iz3,jz3);
937 /* Calculate squared distance and things based on it */
938 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
939 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
940 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
941 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
942 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
943 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
944 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
945 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
946 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
947 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
949 rinv00 = gmx_mm_invsqrt_ps(rsq00);
950 rinv11 = gmx_mm_invsqrt_ps(rsq11);
951 rinv12 = gmx_mm_invsqrt_ps(rsq12);
952 rinv13 = gmx_mm_invsqrt_ps(rsq13);
953 rinv21 = gmx_mm_invsqrt_ps(rsq21);
954 rinv22 = gmx_mm_invsqrt_ps(rsq22);
955 rinv23 = gmx_mm_invsqrt_ps(rsq23);
956 rinv31 = gmx_mm_invsqrt_ps(rsq31);
957 rinv32 = gmx_mm_invsqrt_ps(rsq32);
958 rinv33 = gmx_mm_invsqrt_ps(rsq33);
960 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
961 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
962 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
963 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
964 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
965 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
966 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
967 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
968 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
969 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
971 fjx0 = _mm_setzero_ps();
972 fjy0 = _mm_setzero_ps();
973 fjz0 = _mm_setzero_ps();
974 fjx1 = _mm_setzero_ps();
975 fjy1 = _mm_setzero_ps();
976 fjz1 = _mm_setzero_ps();
977 fjx2 = _mm_setzero_ps();
978 fjy2 = _mm_setzero_ps();
979 fjz2 = _mm_setzero_ps();
980 fjx3 = _mm_setzero_ps();
981 fjy3 = _mm_setzero_ps();
982 fjz3 = _mm_setzero_ps();
984 /**************************
985 * CALCULATE INTERACTIONS *
986 **************************/
988 if (gmx_mm_any_lt(rsq00,rcutoff2))
991 r00 = _mm_mul_ps(rsq00,rinv00);
992 r00 = _mm_andnot_ps(dummy_mask,r00);
994 /* Analytical LJ-PME */
995 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
996 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
997 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
998 exponent = gmx_simd_exp_r(ewcljrsq);
999 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1000 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1001 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
1002 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
1003 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1004 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth),
1005 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_add_ps(_mm_mul_ps(c6_00,sh_vdw_invrcut6),_mm_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth));
1006 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
1007 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00);
1009 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1011 /* Update potential sum for this i atom from the interaction with this j atom. */
1012 vvdw = _mm_and_ps(vvdw,cutoff_mask);
1013 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
1014 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
1018 fscal = _mm_and_ps(fscal,cutoff_mask);
1020 fscal = _mm_andnot_ps(dummy_mask,fscal);
1022 /* Calculate temporary vectorial force */
1023 tx = _mm_mul_ps(fscal,dx00);
1024 ty = _mm_mul_ps(fscal,dy00);
1025 tz = _mm_mul_ps(fscal,dz00);
1027 /* Update vectorial force */
1028 fix0 = _mm_add_ps(fix0,tx);
1029 fiy0 = _mm_add_ps(fiy0,ty);
1030 fiz0 = _mm_add_ps(fiz0,tz);
1032 fjx0 = _mm_add_ps(fjx0,tx);
1033 fjy0 = _mm_add_ps(fjy0,ty);
1034 fjz0 = _mm_add_ps(fjz0,tz);
1038 /**************************
1039 * CALCULATE INTERACTIONS *
1040 **************************/
1042 if (gmx_mm_any_lt(rsq11,rcutoff2))
1045 r11 = _mm_mul_ps(rsq11,rinv11);
1046 r11 = _mm_andnot_ps(dummy_mask,r11);
1048 /* EWALD ELECTROSTATICS */
1050 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1051 ewrt = _mm_mul_ps(r11,ewtabscale);
1052 ewitab = _mm_cvttps_epi32(ewrt);
1053 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1054 ewitab = _mm_slli_epi32(ewitab,2);
1055 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1056 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1057 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1058 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1059 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1060 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1061 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1062 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec));
1063 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1065 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1067 /* Update potential sum for this i atom from the interaction with this j atom. */
1068 velec = _mm_and_ps(velec,cutoff_mask);
1069 velec = _mm_andnot_ps(dummy_mask,velec);
1070 velecsum = _mm_add_ps(velecsum,velec);
1074 fscal = _mm_and_ps(fscal,cutoff_mask);
1076 fscal = _mm_andnot_ps(dummy_mask,fscal);
1078 /* Calculate temporary vectorial force */
1079 tx = _mm_mul_ps(fscal,dx11);
1080 ty = _mm_mul_ps(fscal,dy11);
1081 tz = _mm_mul_ps(fscal,dz11);
1083 /* Update vectorial force */
1084 fix1 = _mm_add_ps(fix1,tx);
1085 fiy1 = _mm_add_ps(fiy1,ty);
1086 fiz1 = _mm_add_ps(fiz1,tz);
1088 fjx1 = _mm_add_ps(fjx1,tx);
1089 fjy1 = _mm_add_ps(fjy1,ty);
1090 fjz1 = _mm_add_ps(fjz1,tz);
1094 /**************************
1095 * CALCULATE INTERACTIONS *
1096 **************************/
1098 if (gmx_mm_any_lt(rsq12,rcutoff2))
1101 r12 = _mm_mul_ps(rsq12,rinv12);
1102 r12 = _mm_andnot_ps(dummy_mask,r12);
1104 /* EWALD ELECTROSTATICS */
1106 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1107 ewrt = _mm_mul_ps(r12,ewtabscale);
1108 ewitab = _mm_cvttps_epi32(ewrt);
1109 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1110 ewitab = _mm_slli_epi32(ewitab,2);
1111 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1112 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1113 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1114 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1115 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1116 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1117 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1118 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec));
1119 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1121 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1123 /* Update potential sum for this i atom from the interaction with this j atom. */
1124 velec = _mm_and_ps(velec,cutoff_mask);
1125 velec = _mm_andnot_ps(dummy_mask,velec);
1126 velecsum = _mm_add_ps(velecsum,velec);
1130 fscal = _mm_and_ps(fscal,cutoff_mask);
1132 fscal = _mm_andnot_ps(dummy_mask,fscal);
1134 /* Calculate temporary vectorial force */
1135 tx = _mm_mul_ps(fscal,dx12);
1136 ty = _mm_mul_ps(fscal,dy12);
1137 tz = _mm_mul_ps(fscal,dz12);
1139 /* Update vectorial force */
1140 fix1 = _mm_add_ps(fix1,tx);
1141 fiy1 = _mm_add_ps(fiy1,ty);
1142 fiz1 = _mm_add_ps(fiz1,tz);
1144 fjx2 = _mm_add_ps(fjx2,tx);
1145 fjy2 = _mm_add_ps(fjy2,ty);
1146 fjz2 = _mm_add_ps(fjz2,tz);
1150 /**************************
1151 * CALCULATE INTERACTIONS *
1152 **************************/
1154 if (gmx_mm_any_lt(rsq13,rcutoff2))
1157 r13 = _mm_mul_ps(rsq13,rinv13);
1158 r13 = _mm_andnot_ps(dummy_mask,r13);
1160 /* EWALD ELECTROSTATICS */
1162 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1163 ewrt = _mm_mul_ps(r13,ewtabscale);
1164 ewitab = _mm_cvttps_epi32(ewrt);
1165 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1166 ewitab = _mm_slli_epi32(ewitab,2);
1167 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1168 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1169 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1170 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1171 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1172 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1173 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1174 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_sub_ps(rinv13,sh_ewald),velec));
1175 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
1177 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1179 /* Update potential sum for this i atom from the interaction with this j atom. */
1180 velec = _mm_and_ps(velec,cutoff_mask);
1181 velec = _mm_andnot_ps(dummy_mask,velec);
1182 velecsum = _mm_add_ps(velecsum,velec);
1186 fscal = _mm_and_ps(fscal,cutoff_mask);
1188 fscal = _mm_andnot_ps(dummy_mask,fscal);
1190 /* Calculate temporary vectorial force */
1191 tx = _mm_mul_ps(fscal,dx13);
1192 ty = _mm_mul_ps(fscal,dy13);
1193 tz = _mm_mul_ps(fscal,dz13);
1195 /* Update vectorial force */
1196 fix1 = _mm_add_ps(fix1,tx);
1197 fiy1 = _mm_add_ps(fiy1,ty);
1198 fiz1 = _mm_add_ps(fiz1,tz);
1200 fjx3 = _mm_add_ps(fjx3,tx);
1201 fjy3 = _mm_add_ps(fjy3,ty);
1202 fjz3 = _mm_add_ps(fjz3,tz);
1206 /**************************
1207 * CALCULATE INTERACTIONS *
1208 **************************/
1210 if (gmx_mm_any_lt(rsq21,rcutoff2))
1213 r21 = _mm_mul_ps(rsq21,rinv21);
1214 r21 = _mm_andnot_ps(dummy_mask,r21);
1216 /* EWALD ELECTROSTATICS */
1218 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1219 ewrt = _mm_mul_ps(r21,ewtabscale);
1220 ewitab = _mm_cvttps_epi32(ewrt);
1221 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1222 ewitab = _mm_slli_epi32(ewitab,2);
1223 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1224 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1225 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1226 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1227 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1228 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1229 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1230 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec));
1231 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1233 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1235 /* Update potential sum for this i atom from the interaction with this j atom. */
1236 velec = _mm_and_ps(velec,cutoff_mask);
1237 velec = _mm_andnot_ps(dummy_mask,velec);
1238 velecsum = _mm_add_ps(velecsum,velec);
1242 fscal = _mm_and_ps(fscal,cutoff_mask);
1244 fscal = _mm_andnot_ps(dummy_mask,fscal);
1246 /* Calculate temporary vectorial force */
1247 tx = _mm_mul_ps(fscal,dx21);
1248 ty = _mm_mul_ps(fscal,dy21);
1249 tz = _mm_mul_ps(fscal,dz21);
1251 /* Update vectorial force */
1252 fix2 = _mm_add_ps(fix2,tx);
1253 fiy2 = _mm_add_ps(fiy2,ty);
1254 fiz2 = _mm_add_ps(fiz2,tz);
1256 fjx1 = _mm_add_ps(fjx1,tx);
1257 fjy1 = _mm_add_ps(fjy1,ty);
1258 fjz1 = _mm_add_ps(fjz1,tz);
1262 /**************************
1263 * CALCULATE INTERACTIONS *
1264 **************************/
1266 if (gmx_mm_any_lt(rsq22,rcutoff2))
1269 r22 = _mm_mul_ps(rsq22,rinv22);
1270 r22 = _mm_andnot_ps(dummy_mask,r22);
1272 /* EWALD ELECTROSTATICS */
1274 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1275 ewrt = _mm_mul_ps(r22,ewtabscale);
1276 ewitab = _mm_cvttps_epi32(ewrt);
1277 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1278 ewitab = _mm_slli_epi32(ewitab,2);
1279 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1280 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1281 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1282 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1283 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1284 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1285 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1286 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec));
1287 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1289 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1291 /* Update potential sum for this i atom from the interaction with this j atom. */
1292 velec = _mm_and_ps(velec,cutoff_mask);
1293 velec = _mm_andnot_ps(dummy_mask,velec);
1294 velecsum = _mm_add_ps(velecsum,velec);
1298 fscal = _mm_and_ps(fscal,cutoff_mask);
1300 fscal = _mm_andnot_ps(dummy_mask,fscal);
1302 /* Calculate temporary vectorial force */
1303 tx = _mm_mul_ps(fscal,dx22);
1304 ty = _mm_mul_ps(fscal,dy22);
1305 tz = _mm_mul_ps(fscal,dz22);
1307 /* Update vectorial force */
1308 fix2 = _mm_add_ps(fix2,tx);
1309 fiy2 = _mm_add_ps(fiy2,ty);
1310 fiz2 = _mm_add_ps(fiz2,tz);
1312 fjx2 = _mm_add_ps(fjx2,tx);
1313 fjy2 = _mm_add_ps(fjy2,ty);
1314 fjz2 = _mm_add_ps(fjz2,tz);
1318 /**************************
1319 * CALCULATE INTERACTIONS *
1320 **************************/
1322 if (gmx_mm_any_lt(rsq23,rcutoff2))
1325 r23 = _mm_mul_ps(rsq23,rinv23);
1326 r23 = _mm_andnot_ps(dummy_mask,r23);
1328 /* EWALD ELECTROSTATICS */
1330 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1331 ewrt = _mm_mul_ps(r23,ewtabscale);
1332 ewitab = _mm_cvttps_epi32(ewrt);
1333 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1334 ewitab = _mm_slli_epi32(ewitab,2);
1335 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1336 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1337 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1338 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1339 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1340 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1341 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1342 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_sub_ps(rinv23,sh_ewald),velec));
1343 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
1345 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1347 /* Update potential sum for this i atom from the interaction with this j atom. */
1348 velec = _mm_and_ps(velec,cutoff_mask);
1349 velec = _mm_andnot_ps(dummy_mask,velec);
1350 velecsum = _mm_add_ps(velecsum,velec);
1354 fscal = _mm_and_ps(fscal,cutoff_mask);
1356 fscal = _mm_andnot_ps(dummy_mask,fscal);
1358 /* Calculate temporary vectorial force */
1359 tx = _mm_mul_ps(fscal,dx23);
1360 ty = _mm_mul_ps(fscal,dy23);
1361 tz = _mm_mul_ps(fscal,dz23);
1363 /* Update vectorial force */
1364 fix2 = _mm_add_ps(fix2,tx);
1365 fiy2 = _mm_add_ps(fiy2,ty);
1366 fiz2 = _mm_add_ps(fiz2,tz);
1368 fjx3 = _mm_add_ps(fjx3,tx);
1369 fjy3 = _mm_add_ps(fjy3,ty);
1370 fjz3 = _mm_add_ps(fjz3,tz);
1374 /**************************
1375 * CALCULATE INTERACTIONS *
1376 **************************/
1378 if (gmx_mm_any_lt(rsq31,rcutoff2))
1381 r31 = _mm_mul_ps(rsq31,rinv31);
1382 r31 = _mm_andnot_ps(dummy_mask,r31);
1384 /* EWALD ELECTROSTATICS */
1386 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1387 ewrt = _mm_mul_ps(r31,ewtabscale);
1388 ewitab = _mm_cvttps_epi32(ewrt);
1389 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1390 ewitab = _mm_slli_epi32(ewitab,2);
1391 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1392 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1393 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1394 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1395 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1396 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1397 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1398 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_sub_ps(rinv31,sh_ewald),velec));
1399 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
1401 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1403 /* Update potential sum for this i atom from the interaction with this j atom. */
1404 velec = _mm_and_ps(velec,cutoff_mask);
1405 velec = _mm_andnot_ps(dummy_mask,velec);
1406 velecsum = _mm_add_ps(velecsum,velec);
1410 fscal = _mm_and_ps(fscal,cutoff_mask);
1412 fscal = _mm_andnot_ps(dummy_mask,fscal);
1414 /* Calculate temporary vectorial force */
1415 tx = _mm_mul_ps(fscal,dx31);
1416 ty = _mm_mul_ps(fscal,dy31);
1417 tz = _mm_mul_ps(fscal,dz31);
1419 /* Update vectorial force */
1420 fix3 = _mm_add_ps(fix3,tx);
1421 fiy3 = _mm_add_ps(fiy3,ty);
1422 fiz3 = _mm_add_ps(fiz3,tz);
1424 fjx1 = _mm_add_ps(fjx1,tx);
1425 fjy1 = _mm_add_ps(fjy1,ty);
1426 fjz1 = _mm_add_ps(fjz1,tz);
1430 /**************************
1431 * CALCULATE INTERACTIONS *
1432 **************************/
1434 if (gmx_mm_any_lt(rsq32,rcutoff2))
1437 r32 = _mm_mul_ps(rsq32,rinv32);
1438 r32 = _mm_andnot_ps(dummy_mask,r32);
1440 /* EWALD ELECTROSTATICS */
1442 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1443 ewrt = _mm_mul_ps(r32,ewtabscale);
1444 ewitab = _mm_cvttps_epi32(ewrt);
1445 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1446 ewitab = _mm_slli_epi32(ewitab,2);
1447 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1448 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1449 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1450 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1451 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1452 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1453 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1454 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_sub_ps(rinv32,sh_ewald),velec));
1455 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
1457 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1459 /* Update potential sum for this i atom from the interaction with this j atom. */
1460 velec = _mm_and_ps(velec,cutoff_mask);
1461 velec = _mm_andnot_ps(dummy_mask,velec);
1462 velecsum = _mm_add_ps(velecsum,velec);
1466 fscal = _mm_and_ps(fscal,cutoff_mask);
1468 fscal = _mm_andnot_ps(dummy_mask,fscal);
1470 /* Calculate temporary vectorial force */
1471 tx = _mm_mul_ps(fscal,dx32);
1472 ty = _mm_mul_ps(fscal,dy32);
1473 tz = _mm_mul_ps(fscal,dz32);
1475 /* Update vectorial force */
1476 fix3 = _mm_add_ps(fix3,tx);
1477 fiy3 = _mm_add_ps(fiy3,ty);
1478 fiz3 = _mm_add_ps(fiz3,tz);
1480 fjx2 = _mm_add_ps(fjx2,tx);
1481 fjy2 = _mm_add_ps(fjy2,ty);
1482 fjz2 = _mm_add_ps(fjz2,tz);
1486 /**************************
1487 * CALCULATE INTERACTIONS *
1488 **************************/
1490 if (gmx_mm_any_lt(rsq33,rcutoff2))
1493 r33 = _mm_mul_ps(rsq33,rinv33);
1494 r33 = _mm_andnot_ps(dummy_mask,r33);
1496 /* EWALD ELECTROSTATICS */
1498 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1499 ewrt = _mm_mul_ps(r33,ewtabscale);
1500 ewitab = _mm_cvttps_epi32(ewrt);
1501 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1502 ewitab = _mm_slli_epi32(ewitab,2);
1503 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1504 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1505 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1506 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1507 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1508 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1509 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1510 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_sub_ps(rinv33,sh_ewald),velec));
1511 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
1513 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1515 /* Update potential sum for this i atom from the interaction with this j atom. */
1516 velec = _mm_and_ps(velec,cutoff_mask);
1517 velec = _mm_andnot_ps(dummy_mask,velec);
1518 velecsum = _mm_add_ps(velecsum,velec);
1522 fscal = _mm_and_ps(fscal,cutoff_mask);
1524 fscal = _mm_andnot_ps(dummy_mask,fscal);
1526 /* Calculate temporary vectorial force */
1527 tx = _mm_mul_ps(fscal,dx33);
1528 ty = _mm_mul_ps(fscal,dy33);
1529 tz = _mm_mul_ps(fscal,dz33);
1531 /* Update vectorial force */
1532 fix3 = _mm_add_ps(fix3,tx);
1533 fiy3 = _mm_add_ps(fiy3,ty);
1534 fiz3 = _mm_add_ps(fiz3,tz);
1536 fjx3 = _mm_add_ps(fjx3,tx);
1537 fjy3 = _mm_add_ps(fjy3,ty);
1538 fjz3 = _mm_add_ps(fjz3,tz);
1542 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1543 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1544 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1545 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1547 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1548 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1549 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1551 /* Inner loop uses 489 flops */
1554 /* End of innermost loop */
1556 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1557 f+i_coord_offset,fshift+i_shift_offset);
1560 /* Update potential energies */
1561 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1562 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1564 /* Increment number of inner iterations */
1565 inneriter += j_index_end - j_index_start;
1567 /* Outer loop uses 26 flops */
1570 /* Increment number of outer iterations */
1573 /* Update outer/inner flops */
1575 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*489);
1578 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_F_sse4_1_single
1579 * Electrostatics interaction: Ewald
1580 * VdW interaction: LJEwald
1581 * Geometry: Water4-Water4
1582 * Calculate force/pot: Force
1585 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_F_sse4_1_single
1586 (t_nblist * gmx_restrict nlist,
1587 rvec * gmx_restrict xx,
1588 rvec * gmx_restrict ff,
1589 t_forcerec * gmx_restrict fr,
1590 t_mdatoms * gmx_restrict mdatoms,
1591 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1592 t_nrnb * gmx_restrict nrnb)
1594 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1595 * just 0 for non-waters.
1596 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1597 * jnr indices corresponding to data put in the four positions in the SIMD register.
1599 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1600 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1601 int jnrA,jnrB,jnrC,jnrD;
1602 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1603 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1604 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1605 real rcutoff_scalar;
1606 real *shiftvec,*fshift,*x,*f;
1607 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1608 real scratch[4*DIM];
1609 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1611 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1613 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1615 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1617 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1618 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1619 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1620 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1621 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1622 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1623 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1624 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1625 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1626 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1627 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1628 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1629 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1630 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1631 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1632 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1633 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1634 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1635 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1636 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1639 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1642 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1643 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1654 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
1656 __m128 one_half = _mm_set1_ps(0.5);
1657 __m128 minus_one = _mm_set1_ps(-1.0);
1659 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1661 __m128 dummy_mask,cutoff_mask;
1662 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1663 __m128 one = _mm_set1_ps(1.0);
1664 __m128 two = _mm_set1_ps(2.0);
1670 jindex = nlist->jindex;
1672 shiftidx = nlist->shift;
1674 shiftvec = fr->shift_vec[0];
1675 fshift = fr->fshift[0];
1676 facel = _mm_set1_ps(fr->epsfac);
1677 charge = mdatoms->chargeA;
1678 nvdwtype = fr->ntype;
1679 vdwparam = fr->nbfp;
1680 vdwtype = mdatoms->typeA;
1681 vdwgridparam = fr->ljpme_c6grid;
1682 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
1683 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
1684 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
1686 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1687 ewtab = fr->ic->tabq_coul_F;
1688 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1689 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1691 /* Setup water-specific parameters */
1692 inr = nlist->iinr[0];
1693 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1694 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1695 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1696 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1698 jq1 = _mm_set1_ps(charge[inr+1]);
1699 jq2 = _mm_set1_ps(charge[inr+2]);
1700 jq3 = _mm_set1_ps(charge[inr+3]);
1701 vdwjidx0A = 2*vdwtype[inr+0];
1702 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1703 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1704 c6grid_00 = _mm_set1_ps(vdwgridparam[vdwioffset0+vdwjidx0A]);
1705 qq11 = _mm_mul_ps(iq1,jq1);
1706 qq12 = _mm_mul_ps(iq1,jq2);
1707 qq13 = _mm_mul_ps(iq1,jq3);
1708 qq21 = _mm_mul_ps(iq2,jq1);
1709 qq22 = _mm_mul_ps(iq2,jq2);
1710 qq23 = _mm_mul_ps(iq2,jq3);
1711 qq31 = _mm_mul_ps(iq3,jq1);
1712 qq32 = _mm_mul_ps(iq3,jq2);
1713 qq33 = _mm_mul_ps(iq3,jq3);
1715 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1716 rcutoff_scalar = fr->rcoulomb;
1717 rcutoff = _mm_set1_ps(rcutoff_scalar);
1718 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1720 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
1721 rvdw = _mm_set1_ps(fr->rvdw);
1723 /* Avoid stupid compiler warnings */
1724 jnrA = jnrB = jnrC = jnrD = 0;
1725 j_coord_offsetA = 0;
1726 j_coord_offsetB = 0;
1727 j_coord_offsetC = 0;
1728 j_coord_offsetD = 0;
1733 for(iidx=0;iidx<4*DIM;iidx++)
1735 scratch[iidx] = 0.0;
1738 /* Start outer loop over neighborlists */
1739 for(iidx=0; iidx<nri; iidx++)
1741 /* Load shift vector for this list */
1742 i_shift_offset = DIM*shiftidx[iidx];
1744 /* Load limits for loop over neighbors */
1745 j_index_start = jindex[iidx];
1746 j_index_end = jindex[iidx+1];
1748 /* Get outer coordinate index */
1750 i_coord_offset = DIM*inr;
1752 /* Load i particle coords and add shift vector */
1753 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1754 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1756 fix0 = _mm_setzero_ps();
1757 fiy0 = _mm_setzero_ps();
1758 fiz0 = _mm_setzero_ps();
1759 fix1 = _mm_setzero_ps();
1760 fiy1 = _mm_setzero_ps();
1761 fiz1 = _mm_setzero_ps();
1762 fix2 = _mm_setzero_ps();
1763 fiy2 = _mm_setzero_ps();
1764 fiz2 = _mm_setzero_ps();
1765 fix3 = _mm_setzero_ps();
1766 fiy3 = _mm_setzero_ps();
1767 fiz3 = _mm_setzero_ps();
1769 /* Start inner kernel loop */
1770 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1773 /* Get j neighbor index, and coordinate index */
1775 jnrB = jjnr[jidx+1];
1776 jnrC = jjnr[jidx+2];
1777 jnrD = jjnr[jidx+3];
1778 j_coord_offsetA = DIM*jnrA;
1779 j_coord_offsetB = DIM*jnrB;
1780 j_coord_offsetC = DIM*jnrC;
1781 j_coord_offsetD = DIM*jnrD;
1783 /* load j atom coordinates */
1784 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1785 x+j_coord_offsetC,x+j_coord_offsetD,
1786 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1787 &jy2,&jz2,&jx3,&jy3,&jz3);
1789 /* Calculate displacement vector */
1790 dx00 = _mm_sub_ps(ix0,jx0);
1791 dy00 = _mm_sub_ps(iy0,jy0);
1792 dz00 = _mm_sub_ps(iz0,jz0);
1793 dx11 = _mm_sub_ps(ix1,jx1);
1794 dy11 = _mm_sub_ps(iy1,jy1);
1795 dz11 = _mm_sub_ps(iz1,jz1);
1796 dx12 = _mm_sub_ps(ix1,jx2);
1797 dy12 = _mm_sub_ps(iy1,jy2);
1798 dz12 = _mm_sub_ps(iz1,jz2);
1799 dx13 = _mm_sub_ps(ix1,jx3);
1800 dy13 = _mm_sub_ps(iy1,jy3);
1801 dz13 = _mm_sub_ps(iz1,jz3);
1802 dx21 = _mm_sub_ps(ix2,jx1);
1803 dy21 = _mm_sub_ps(iy2,jy1);
1804 dz21 = _mm_sub_ps(iz2,jz1);
1805 dx22 = _mm_sub_ps(ix2,jx2);
1806 dy22 = _mm_sub_ps(iy2,jy2);
1807 dz22 = _mm_sub_ps(iz2,jz2);
1808 dx23 = _mm_sub_ps(ix2,jx3);
1809 dy23 = _mm_sub_ps(iy2,jy3);
1810 dz23 = _mm_sub_ps(iz2,jz3);
1811 dx31 = _mm_sub_ps(ix3,jx1);
1812 dy31 = _mm_sub_ps(iy3,jy1);
1813 dz31 = _mm_sub_ps(iz3,jz1);
1814 dx32 = _mm_sub_ps(ix3,jx2);
1815 dy32 = _mm_sub_ps(iy3,jy2);
1816 dz32 = _mm_sub_ps(iz3,jz2);
1817 dx33 = _mm_sub_ps(ix3,jx3);
1818 dy33 = _mm_sub_ps(iy3,jy3);
1819 dz33 = _mm_sub_ps(iz3,jz3);
1821 /* Calculate squared distance and things based on it */
1822 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1823 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1824 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1825 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1826 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1827 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1828 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1829 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1830 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1831 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1833 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1834 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1835 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1836 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1837 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1838 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1839 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1840 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1841 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1842 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1844 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1845 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1846 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1847 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1848 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1849 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1850 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1851 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1852 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1853 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1855 fjx0 = _mm_setzero_ps();
1856 fjy0 = _mm_setzero_ps();
1857 fjz0 = _mm_setzero_ps();
1858 fjx1 = _mm_setzero_ps();
1859 fjy1 = _mm_setzero_ps();
1860 fjz1 = _mm_setzero_ps();
1861 fjx2 = _mm_setzero_ps();
1862 fjy2 = _mm_setzero_ps();
1863 fjz2 = _mm_setzero_ps();
1864 fjx3 = _mm_setzero_ps();
1865 fjy3 = _mm_setzero_ps();
1866 fjz3 = _mm_setzero_ps();
1868 /**************************
1869 * CALCULATE INTERACTIONS *
1870 **************************/
1872 if (gmx_mm_any_lt(rsq00,rcutoff2))
1875 r00 = _mm_mul_ps(rsq00,rinv00);
1877 /* Analytical LJ-PME */
1878 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1879 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
1880 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1881 exponent = gmx_simd_exp_r(ewcljrsq);
1882 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1883 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1884 /* f6A = 6 * C6grid * (1 - poly) */
1885 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1886 /* f6B = C6grid * exponent * beta^6 */
1887 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1888 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1889 fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1891 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1895 fscal = _mm_and_ps(fscal,cutoff_mask);
1897 /* Calculate temporary vectorial force */
1898 tx = _mm_mul_ps(fscal,dx00);
1899 ty = _mm_mul_ps(fscal,dy00);
1900 tz = _mm_mul_ps(fscal,dz00);
1902 /* Update vectorial force */
1903 fix0 = _mm_add_ps(fix0,tx);
1904 fiy0 = _mm_add_ps(fiy0,ty);
1905 fiz0 = _mm_add_ps(fiz0,tz);
1907 fjx0 = _mm_add_ps(fjx0,tx);
1908 fjy0 = _mm_add_ps(fjy0,ty);
1909 fjz0 = _mm_add_ps(fjz0,tz);
1913 /**************************
1914 * CALCULATE INTERACTIONS *
1915 **************************/
1917 if (gmx_mm_any_lt(rsq11,rcutoff2))
1920 r11 = _mm_mul_ps(rsq11,rinv11);
1922 /* EWALD ELECTROSTATICS */
1924 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1925 ewrt = _mm_mul_ps(r11,ewtabscale);
1926 ewitab = _mm_cvttps_epi32(ewrt);
1927 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1928 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1929 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1931 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1932 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1934 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1938 fscal = _mm_and_ps(fscal,cutoff_mask);
1940 /* Calculate temporary vectorial force */
1941 tx = _mm_mul_ps(fscal,dx11);
1942 ty = _mm_mul_ps(fscal,dy11);
1943 tz = _mm_mul_ps(fscal,dz11);
1945 /* Update vectorial force */
1946 fix1 = _mm_add_ps(fix1,tx);
1947 fiy1 = _mm_add_ps(fiy1,ty);
1948 fiz1 = _mm_add_ps(fiz1,tz);
1950 fjx1 = _mm_add_ps(fjx1,tx);
1951 fjy1 = _mm_add_ps(fjy1,ty);
1952 fjz1 = _mm_add_ps(fjz1,tz);
1956 /**************************
1957 * CALCULATE INTERACTIONS *
1958 **************************/
1960 if (gmx_mm_any_lt(rsq12,rcutoff2))
1963 r12 = _mm_mul_ps(rsq12,rinv12);
1965 /* EWALD ELECTROSTATICS */
1967 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1968 ewrt = _mm_mul_ps(r12,ewtabscale);
1969 ewitab = _mm_cvttps_epi32(ewrt);
1970 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1971 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1972 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1974 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1975 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1977 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1981 fscal = _mm_and_ps(fscal,cutoff_mask);
1983 /* Calculate temporary vectorial force */
1984 tx = _mm_mul_ps(fscal,dx12);
1985 ty = _mm_mul_ps(fscal,dy12);
1986 tz = _mm_mul_ps(fscal,dz12);
1988 /* Update vectorial force */
1989 fix1 = _mm_add_ps(fix1,tx);
1990 fiy1 = _mm_add_ps(fiy1,ty);
1991 fiz1 = _mm_add_ps(fiz1,tz);
1993 fjx2 = _mm_add_ps(fjx2,tx);
1994 fjy2 = _mm_add_ps(fjy2,ty);
1995 fjz2 = _mm_add_ps(fjz2,tz);
1999 /**************************
2000 * CALCULATE INTERACTIONS *
2001 **************************/
2003 if (gmx_mm_any_lt(rsq13,rcutoff2))
2006 r13 = _mm_mul_ps(rsq13,rinv13);
2008 /* EWALD ELECTROSTATICS */
2010 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2011 ewrt = _mm_mul_ps(r13,ewtabscale);
2012 ewitab = _mm_cvttps_epi32(ewrt);
2013 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2014 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2015 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2017 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2018 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
2020 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
2024 fscal = _mm_and_ps(fscal,cutoff_mask);
2026 /* Calculate temporary vectorial force */
2027 tx = _mm_mul_ps(fscal,dx13);
2028 ty = _mm_mul_ps(fscal,dy13);
2029 tz = _mm_mul_ps(fscal,dz13);
2031 /* Update vectorial force */
2032 fix1 = _mm_add_ps(fix1,tx);
2033 fiy1 = _mm_add_ps(fiy1,ty);
2034 fiz1 = _mm_add_ps(fiz1,tz);
2036 fjx3 = _mm_add_ps(fjx3,tx);
2037 fjy3 = _mm_add_ps(fjy3,ty);
2038 fjz3 = _mm_add_ps(fjz3,tz);
2042 /**************************
2043 * CALCULATE INTERACTIONS *
2044 **************************/
2046 if (gmx_mm_any_lt(rsq21,rcutoff2))
2049 r21 = _mm_mul_ps(rsq21,rinv21);
2051 /* EWALD ELECTROSTATICS */
2053 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2054 ewrt = _mm_mul_ps(r21,ewtabscale);
2055 ewitab = _mm_cvttps_epi32(ewrt);
2056 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2057 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2058 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2060 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2061 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2063 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2067 fscal = _mm_and_ps(fscal,cutoff_mask);
2069 /* Calculate temporary vectorial force */
2070 tx = _mm_mul_ps(fscal,dx21);
2071 ty = _mm_mul_ps(fscal,dy21);
2072 tz = _mm_mul_ps(fscal,dz21);
2074 /* Update vectorial force */
2075 fix2 = _mm_add_ps(fix2,tx);
2076 fiy2 = _mm_add_ps(fiy2,ty);
2077 fiz2 = _mm_add_ps(fiz2,tz);
2079 fjx1 = _mm_add_ps(fjx1,tx);
2080 fjy1 = _mm_add_ps(fjy1,ty);
2081 fjz1 = _mm_add_ps(fjz1,tz);
2085 /**************************
2086 * CALCULATE INTERACTIONS *
2087 **************************/
2089 if (gmx_mm_any_lt(rsq22,rcutoff2))
2092 r22 = _mm_mul_ps(rsq22,rinv22);
2094 /* EWALD ELECTROSTATICS */
2096 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2097 ewrt = _mm_mul_ps(r22,ewtabscale);
2098 ewitab = _mm_cvttps_epi32(ewrt);
2099 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2100 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2101 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2103 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2104 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2106 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2110 fscal = _mm_and_ps(fscal,cutoff_mask);
2112 /* Calculate temporary vectorial force */
2113 tx = _mm_mul_ps(fscal,dx22);
2114 ty = _mm_mul_ps(fscal,dy22);
2115 tz = _mm_mul_ps(fscal,dz22);
2117 /* Update vectorial force */
2118 fix2 = _mm_add_ps(fix2,tx);
2119 fiy2 = _mm_add_ps(fiy2,ty);
2120 fiz2 = _mm_add_ps(fiz2,tz);
2122 fjx2 = _mm_add_ps(fjx2,tx);
2123 fjy2 = _mm_add_ps(fjy2,ty);
2124 fjz2 = _mm_add_ps(fjz2,tz);
2128 /**************************
2129 * CALCULATE INTERACTIONS *
2130 **************************/
2132 if (gmx_mm_any_lt(rsq23,rcutoff2))
2135 r23 = _mm_mul_ps(rsq23,rinv23);
2137 /* EWALD ELECTROSTATICS */
2139 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2140 ewrt = _mm_mul_ps(r23,ewtabscale);
2141 ewitab = _mm_cvttps_epi32(ewrt);
2142 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2143 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2144 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2146 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2147 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
2149 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2153 fscal = _mm_and_ps(fscal,cutoff_mask);
2155 /* Calculate temporary vectorial force */
2156 tx = _mm_mul_ps(fscal,dx23);
2157 ty = _mm_mul_ps(fscal,dy23);
2158 tz = _mm_mul_ps(fscal,dz23);
2160 /* Update vectorial force */
2161 fix2 = _mm_add_ps(fix2,tx);
2162 fiy2 = _mm_add_ps(fiy2,ty);
2163 fiz2 = _mm_add_ps(fiz2,tz);
2165 fjx3 = _mm_add_ps(fjx3,tx);
2166 fjy3 = _mm_add_ps(fjy3,ty);
2167 fjz3 = _mm_add_ps(fjz3,tz);
2171 /**************************
2172 * CALCULATE INTERACTIONS *
2173 **************************/
2175 if (gmx_mm_any_lt(rsq31,rcutoff2))
2178 r31 = _mm_mul_ps(rsq31,rinv31);
2180 /* EWALD ELECTROSTATICS */
2182 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2183 ewrt = _mm_mul_ps(r31,ewtabscale);
2184 ewitab = _mm_cvttps_epi32(ewrt);
2185 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2186 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2187 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2189 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2190 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
2192 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2196 fscal = _mm_and_ps(fscal,cutoff_mask);
2198 /* Calculate temporary vectorial force */
2199 tx = _mm_mul_ps(fscal,dx31);
2200 ty = _mm_mul_ps(fscal,dy31);
2201 tz = _mm_mul_ps(fscal,dz31);
2203 /* Update vectorial force */
2204 fix3 = _mm_add_ps(fix3,tx);
2205 fiy3 = _mm_add_ps(fiy3,ty);
2206 fiz3 = _mm_add_ps(fiz3,tz);
2208 fjx1 = _mm_add_ps(fjx1,tx);
2209 fjy1 = _mm_add_ps(fjy1,ty);
2210 fjz1 = _mm_add_ps(fjz1,tz);
2214 /**************************
2215 * CALCULATE INTERACTIONS *
2216 **************************/
2218 if (gmx_mm_any_lt(rsq32,rcutoff2))
2221 r32 = _mm_mul_ps(rsq32,rinv32);
2223 /* EWALD ELECTROSTATICS */
2225 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2226 ewrt = _mm_mul_ps(r32,ewtabscale);
2227 ewitab = _mm_cvttps_epi32(ewrt);
2228 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2229 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2230 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2232 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2233 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
2235 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2239 fscal = _mm_and_ps(fscal,cutoff_mask);
2241 /* Calculate temporary vectorial force */
2242 tx = _mm_mul_ps(fscal,dx32);
2243 ty = _mm_mul_ps(fscal,dy32);
2244 tz = _mm_mul_ps(fscal,dz32);
2246 /* Update vectorial force */
2247 fix3 = _mm_add_ps(fix3,tx);
2248 fiy3 = _mm_add_ps(fiy3,ty);
2249 fiz3 = _mm_add_ps(fiz3,tz);
2251 fjx2 = _mm_add_ps(fjx2,tx);
2252 fjy2 = _mm_add_ps(fjy2,ty);
2253 fjz2 = _mm_add_ps(fjz2,tz);
2257 /**************************
2258 * CALCULATE INTERACTIONS *
2259 **************************/
2261 if (gmx_mm_any_lt(rsq33,rcutoff2))
2264 r33 = _mm_mul_ps(rsq33,rinv33);
2266 /* EWALD ELECTROSTATICS */
2268 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2269 ewrt = _mm_mul_ps(r33,ewtabscale);
2270 ewitab = _mm_cvttps_epi32(ewrt);
2271 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2272 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2273 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2275 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2276 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
2278 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2282 fscal = _mm_and_ps(fscal,cutoff_mask);
2284 /* Calculate temporary vectorial force */
2285 tx = _mm_mul_ps(fscal,dx33);
2286 ty = _mm_mul_ps(fscal,dy33);
2287 tz = _mm_mul_ps(fscal,dz33);
2289 /* Update vectorial force */
2290 fix3 = _mm_add_ps(fix3,tx);
2291 fiy3 = _mm_add_ps(fiy3,ty);
2292 fiz3 = _mm_add_ps(fiz3,tz);
2294 fjx3 = _mm_add_ps(fjx3,tx);
2295 fjy3 = _mm_add_ps(fjy3,ty);
2296 fjz3 = _mm_add_ps(fjz3,tz);
2300 fjptrA = f+j_coord_offsetA;
2301 fjptrB = f+j_coord_offsetB;
2302 fjptrC = f+j_coord_offsetC;
2303 fjptrD = f+j_coord_offsetD;
2305 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2306 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2307 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2309 /* Inner loop uses 403 flops */
2312 if(jidx<j_index_end)
2315 /* Get j neighbor index, and coordinate index */
2316 jnrlistA = jjnr[jidx];
2317 jnrlistB = jjnr[jidx+1];
2318 jnrlistC = jjnr[jidx+2];
2319 jnrlistD = jjnr[jidx+3];
2320 /* Sign of each element will be negative for non-real atoms.
2321 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2322 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2324 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2325 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2326 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2327 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2328 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2329 j_coord_offsetA = DIM*jnrA;
2330 j_coord_offsetB = DIM*jnrB;
2331 j_coord_offsetC = DIM*jnrC;
2332 j_coord_offsetD = DIM*jnrD;
2334 /* load j atom coordinates */
2335 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2336 x+j_coord_offsetC,x+j_coord_offsetD,
2337 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2338 &jy2,&jz2,&jx3,&jy3,&jz3);
2340 /* Calculate displacement vector */
2341 dx00 = _mm_sub_ps(ix0,jx0);
2342 dy00 = _mm_sub_ps(iy0,jy0);
2343 dz00 = _mm_sub_ps(iz0,jz0);
2344 dx11 = _mm_sub_ps(ix1,jx1);
2345 dy11 = _mm_sub_ps(iy1,jy1);
2346 dz11 = _mm_sub_ps(iz1,jz1);
2347 dx12 = _mm_sub_ps(ix1,jx2);
2348 dy12 = _mm_sub_ps(iy1,jy2);
2349 dz12 = _mm_sub_ps(iz1,jz2);
2350 dx13 = _mm_sub_ps(ix1,jx3);
2351 dy13 = _mm_sub_ps(iy1,jy3);
2352 dz13 = _mm_sub_ps(iz1,jz3);
2353 dx21 = _mm_sub_ps(ix2,jx1);
2354 dy21 = _mm_sub_ps(iy2,jy1);
2355 dz21 = _mm_sub_ps(iz2,jz1);
2356 dx22 = _mm_sub_ps(ix2,jx2);
2357 dy22 = _mm_sub_ps(iy2,jy2);
2358 dz22 = _mm_sub_ps(iz2,jz2);
2359 dx23 = _mm_sub_ps(ix2,jx3);
2360 dy23 = _mm_sub_ps(iy2,jy3);
2361 dz23 = _mm_sub_ps(iz2,jz3);
2362 dx31 = _mm_sub_ps(ix3,jx1);
2363 dy31 = _mm_sub_ps(iy3,jy1);
2364 dz31 = _mm_sub_ps(iz3,jz1);
2365 dx32 = _mm_sub_ps(ix3,jx2);
2366 dy32 = _mm_sub_ps(iy3,jy2);
2367 dz32 = _mm_sub_ps(iz3,jz2);
2368 dx33 = _mm_sub_ps(ix3,jx3);
2369 dy33 = _mm_sub_ps(iy3,jy3);
2370 dz33 = _mm_sub_ps(iz3,jz3);
2372 /* Calculate squared distance and things based on it */
2373 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2374 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2375 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2376 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2377 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2378 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2379 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2380 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2381 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2382 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2384 rinv00 = gmx_mm_invsqrt_ps(rsq00);
2385 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2386 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2387 rinv13 = gmx_mm_invsqrt_ps(rsq13);
2388 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2389 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2390 rinv23 = gmx_mm_invsqrt_ps(rsq23);
2391 rinv31 = gmx_mm_invsqrt_ps(rsq31);
2392 rinv32 = gmx_mm_invsqrt_ps(rsq32);
2393 rinv33 = gmx_mm_invsqrt_ps(rsq33);
2395 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
2396 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
2397 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2398 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
2399 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2400 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2401 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
2402 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
2403 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
2404 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
2406 fjx0 = _mm_setzero_ps();
2407 fjy0 = _mm_setzero_ps();
2408 fjz0 = _mm_setzero_ps();
2409 fjx1 = _mm_setzero_ps();
2410 fjy1 = _mm_setzero_ps();
2411 fjz1 = _mm_setzero_ps();
2412 fjx2 = _mm_setzero_ps();
2413 fjy2 = _mm_setzero_ps();
2414 fjz2 = _mm_setzero_ps();
2415 fjx3 = _mm_setzero_ps();
2416 fjy3 = _mm_setzero_ps();
2417 fjz3 = _mm_setzero_ps();
2419 /**************************
2420 * CALCULATE INTERACTIONS *
2421 **************************/
2423 if (gmx_mm_any_lt(rsq00,rcutoff2))
2426 r00 = _mm_mul_ps(rsq00,rinv00);
2427 r00 = _mm_andnot_ps(dummy_mask,r00);
2429 /* Analytical LJ-PME */
2430 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2431 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
2432 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
2433 exponent = gmx_simd_exp_r(ewcljrsq);
2434 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
2435 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
2436 /* f6A = 6 * C6grid * (1 - poly) */
2437 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
2438 /* f6B = C6grid * exponent * beta^6 */
2439 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
2440 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
2441 fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
2443 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
2447 fscal = _mm_and_ps(fscal,cutoff_mask);
2449 fscal = _mm_andnot_ps(dummy_mask,fscal);
2451 /* Calculate temporary vectorial force */
2452 tx = _mm_mul_ps(fscal,dx00);
2453 ty = _mm_mul_ps(fscal,dy00);
2454 tz = _mm_mul_ps(fscal,dz00);
2456 /* Update vectorial force */
2457 fix0 = _mm_add_ps(fix0,tx);
2458 fiy0 = _mm_add_ps(fiy0,ty);
2459 fiz0 = _mm_add_ps(fiz0,tz);
2461 fjx0 = _mm_add_ps(fjx0,tx);
2462 fjy0 = _mm_add_ps(fjy0,ty);
2463 fjz0 = _mm_add_ps(fjz0,tz);
2467 /**************************
2468 * CALCULATE INTERACTIONS *
2469 **************************/
2471 if (gmx_mm_any_lt(rsq11,rcutoff2))
2474 r11 = _mm_mul_ps(rsq11,rinv11);
2475 r11 = _mm_andnot_ps(dummy_mask,r11);
2477 /* EWALD ELECTROSTATICS */
2479 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2480 ewrt = _mm_mul_ps(r11,ewtabscale);
2481 ewitab = _mm_cvttps_epi32(ewrt);
2482 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2483 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2484 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2486 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2487 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
2489 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2493 fscal = _mm_and_ps(fscal,cutoff_mask);
2495 fscal = _mm_andnot_ps(dummy_mask,fscal);
2497 /* Calculate temporary vectorial force */
2498 tx = _mm_mul_ps(fscal,dx11);
2499 ty = _mm_mul_ps(fscal,dy11);
2500 tz = _mm_mul_ps(fscal,dz11);
2502 /* Update vectorial force */
2503 fix1 = _mm_add_ps(fix1,tx);
2504 fiy1 = _mm_add_ps(fiy1,ty);
2505 fiz1 = _mm_add_ps(fiz1,tz);
2507 fjx1 = _mm_add_ps(fjx1,tx);
2508 fjy1 = _mm_add_ps(fjy1,ty);
2509 fjz1 = _mm_add_ps(fjz1,tz);
2513 /**************************
2514 * CALCULATE INTERACTIONS *
2515 **************************/
2517 if (gmx_mm_any_lt(rsq12,rcutoff2))
2520 r12 = _mm_mul_ps(rsq12,rinv12);
2521 r12 = _mm_andnot_ps(dummy_mask,r12);
2523 /* EWALD ELECTROSTATICS */
2525 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2526 ewrt = _mm_mul_ps(r12,ewtabscale);
2527 ewitab = _mm_cvttps_epi32(ewrt);
2528 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2529 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2530 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2532 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2533 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
2535 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2539 fscal = _mm_and_ps(fscal,cutoff_mask);
2541 fscal = _mm_andnot_ps(dummy_mask,fscal);
2543 /* Calculate temporary vectorial force */
2544 tx = _mm_mul_ps(fscal,dx12);
2545 ty = _mm_mul_ps(fscal,dy12);
2546 tz = _mm_mul_ps(fscal,dz12);
2548 /* Update vectorial force */
2549 fix1 = _mm_add_ps(fix1,tx);
2550 fiy1 = _mm_add_ps(fiy1,ty);
2551 fiz1 = _mm_add_ps(fiz1,tz);
2553 fjx2 = _mm_add_ps(fjx2,tx);
2554 fjy2 = _mm_add_ps(fjy2,ty);
2555 fjz2 = _mm_add_ps(fjz2,tz);
2559 /**************************
2560 * CALCULATE INTERACTIONS *
2561 **************************/
2563 if (gmx_mm_any_lt(rsq13,rcutoff2))
2566 r13 = _mm_mul_ps(rsq13,rinv13);
2567 r13 = _mm_andnot_ps(dummy_mask,r13);
2569 /* EWALD ELECTROSTATICS */
2571 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2572 ewrt = _mm_mul_ps(r13,ewtabscale);
2573 ewitab = _mm_cvttps_epi32(ewrt);
2574 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2575 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2576 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2578 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2579 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
2581 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
2585 fscal = _mm_and_ps(fscal,cutoff_mask);
2587 fscal = _mm_andnot_ps(dummy_mask,fscal);
2589 /* Calculate temporary vectorial force */
2590 tx = _mm_mul_ps(fscal,dx13);
2591 ty = _mm_mul_ps(fscal,dy13);
2592 tz = _mm_mul_ps(fscal,dz13);
2594 /* Update vectorial force */
2595 fix1 = _mm_add_ps(fix1,tx);
2596 fiy1 = _mm_add_ps(fiy1,ty);
2597 fiz1 = _mm_add_ps(fiz1,tz);
2599 fjx3 = _mm_add_ps(fjx3,tx);
2600 fjy3 = _mm_add_ps(fjy3,ty);
2601 fjz3 = _mm_add_ps(fjz3,tz);
2605 /**************************
2606 * CALCULATE INTERACTIONS *
2607 **************************/
2609 if (gmx_mm_any_lt(rsq21,rcutoff2))
2612 r21 = _mm_mul_ps(rsq21,rinv21);
2613 r21 = _mm_andnot_ps(dummy_mask,r21);
2615 /* EWALD ELECTROSTATICS */
2617 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2618 ewrt = _mm_mul_ps(r21,ewtabscale);
2619 ewitab = _mm_cvttps_epi32(ewrt);
2620 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2621 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2622 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2624 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2625 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2627 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2631 fscal = _mm_and_ps(fscal,cutoff_mask);
2633 fscal = _mm_andnot_ps(dummy_mask,fscal);
2635 /* Calculate temporary vectorial force */
2636 tx = _mm_mul_ps(fscal,dx21);
2637 ty = _mm_mul_ps(fscal,dy21);
2638 tz = _mm_mul_ps(fscal,dz21);
2640 /* Update vectorial force */
2641 fix2 = _mm_add_ps(fix2,tx);
2642 fiy2 = _mm_add_ps(fiy2,ty);
2643 fiz2 = _mm_add_ps(fiz2,tz);
2645 fjx1 = _mm_add_ps(fjx1,tx);
2646 fjy1 = _mm_add_ps(fjy1,ty);
2647 fjz1 = _mm_add_ps(fjz1,tz);
2651 /**************************
2652 * CALCULATE INTERACTIONS *
2653 **************************/
2655 if (gmx_mm_any_lt(rsq22,rcutoff2))
2658 r22 = _mm_mul_ps(rsq22,rinv22);
2659 r22 = _mm_andnot_ps(dummy_mask,r22);
2661 /* EWALD ELECTROSTATICS */
2663 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2664 ewrt = _mm_mul_ps(r22,ewtabscale);
2665 ewitab = _mm_cvttps_epi32(ewrt);
2666 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2667 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2668 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2670 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2671 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2673 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2677 fscal = _mm_and_ps(fscal,cutoff_mask);
2679 fscal = _mm_andnot_ps(dummy_mask,fscal);
2681 /* Calculate temporary vectorial force */
2682 tx = _mm_mul_ps(fscal,dx22);
2683 ty = _mm_mul_ps(fscal,dy22);
2684 tz = _mm_mul_ps(fscal,dz22);
2686 /* Update vectorial force */
2687 fix2 = _mm_add_ps(fix2,tx);
2688 fiy2 = _mm_add_ps(fiy2,ty);
2689 fiz2 = _mm_add_ps(fiz2,tz);
2691 fjx2 = _mm_add_ps(fjx2,tx);
2692 fjy2 = _mm_add_ps(fjy2,ty);
2693 fjz2 = _mm_add_ps(fjz2,tz);
2697 /**************************
2698 * CALCULATE INTERACTIONS *
2699 **************************/
2701 if (gmx_mm_any_lt(rsq23,rcutoff2))
2704 r23 = _mm_mul_ps(rsq23,rinv23);
2705 r23 = _mm_andnot_ps(dummy_mask,r23);
2707 /* EWALD ELECTROSTATICS */
2709 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2710 ewrt = _mm_mul_ps(r23,ewtabscale);
2711 ewitab = _mm_cvttps_epi32(ewrt);
2712 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2713 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2714 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2716 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2717 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
2719 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2723 fscal = _mm_and_ps(fscal,cutoff_mask);
2725 fscal = _mm_andnot_ps(dummy_mask,fscal);
2727 /* Calculate temporary vectorial force */
2728 tx = _mm_mul_ps(fscal,dx23);
2729 ty = _mm_mul_ps(fscal,dy23);
2730 tz = _mm_mul_ps(fscal,dz23);
2732 /* Update vectorial force */
2733 fix2 = _mm_add_ps(fix2,tx);
2734 fiy2 = _mm_add_ps(fiy2,ty);
2735 fiz2 = _mm_add_ps(fiz2,tz);
2737 fjx3 = _mm_add_ps(fjx3,tx);
2738 fjy3 = _mm_add_ps(fjy3,ty);
2739 fjz3 = _mm_add_ps(fjz3,tz);
2743 /**************************
2744 * CALCULATE INTERACTIONS *
2745 **************************/
2747 if (gmx_mm_any_lt(rsq31,rcutoff2))
2750 r31 = _mm_mul_ps(rsq31,rinv31);
2751 r31 = _mm_andnot_ps(dummy_mask,r31);
2753 /* EWALD ELECTROSTATICS */
2755 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2756 ewrt = _mm_mul_ps(r31,ewtabscale);
2757 ewitab = _mm_cvttps_epi32(ewrt);
2758 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2759 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2760 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2762 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2763 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
2765 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2769 fscal = _mm_and_ps(fscal,cutoff_mask);
2771 fscal = _mm_andnot_ps(dummy_mask,fscal);
2773 /* Calculate temporary vectorial force */
2774 tx = _mm_mul_ps(fscal,dx31);
2775 ty = _mm_mul_ps(fscal,dy31);
2776 tz = _mm_mul_ps(fscal,dz31);
2778 /* Update vectorial force */
2779 fix3 = _mm_add_ps(fix3,tx);
2780 fiy3 = _mm_add_ps(fiy3,ty);
2781 fiz3 = _mm_add_ps(fiz3,tz);
2783 fjx1 = _mm_add_ps(fjx1,tx);
2784 fjy1 = _mm_add_ps(fjy1,ty);
2785 fjz1 = _mm_add_ps(fjz1,tz);
2789 /**************************
2790 * CALCULATE INTERACTIONS *
2791 **************************/
2793 if (gmx_mm_any_lt(rsq32,rcutoff2))
2796 r32 = _mm_mul_ps(rsq32,rinv32);
2797 r32 = _mm_andnot_ps(dummy_mask,r32);
2799 /* EWALD ELECTROSTATICS */
2801 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2802 ewrt = _mm_mul_ps(r32,ewtabscale);
2803 ewitab = _mm_cvttps_epi32(ewrt);
2804 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2805 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2806 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2808 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2809 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
2811 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2815 fscal = _mm_and_ps(fscal,cutoff_mask);
2817 fscal = _mm_andnot_ps(dummy_mask,fscal);
2819 /* Calculate temporary vectorial force */
2820 tx = _mm_mul_ps(fscal,dx32);
2821 ty = _mm_mul_ps(fscal,dy32);
2822 tz = _mm_mul_ps(fscal,dz32);
2824 /* Update vectorial force */
2825 fix3 = _mm_add_ps(fix3,tx);
2826 fiy3 = _mm_add_ps(fiy3,ty);
2827 fiz3 = _mm_add_ps(fiz3,tz);
2829 fjx2 = _mm_add_ps(fjx2,tx);
2830 fjy2 = _mm_add_ps(fjy2,ty);
2831 fjz2 = _mm_add_ps(fjz2,tz);
2835 /**************************
2836 * CALCULATE INTERACTIONS *
2837 **************************/
2839 if (gmx_mm_any_lt(rsq33,rcutoff2))
2842 r33 = _mm_mul_ps(rsq33,rinv33);
2843 r33 = _mm_andnot_ps(dummy_mask,r33);
2845 /* EWALD ELECTROSTATICS */
2847 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2848 ewrt = _mm_mul_ps(r33,ewtabscale);
2849 ewitab = _mm_cvttps_epi32(ewrt);
2850 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2851 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2852 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2854 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2855 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
2857 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2861 fscal = _mm_and_ps(fscal,cutoff_mask);
2863 fscal = _mm_andnot_ps(dummy_mask,fscal);
2865 /* Calculate temporary vectorial force */
2866 tx = _mm_mul_ps(fscal,dx33);
2867 ty = _mm_mul_ps(fscal,dy33);
2868 tz = _mm_mul_ps(fscal,dz33);
2870 /* Update vectorial force */
2871 fix3 = _mm_add_ps(fix3,tx);
2872 fiy3 = _mm_add_ps(fiy3,ty);
2873 fiz3 = _mm_add_ps(fiz3,tz);
2875 fjx3 = _mm_add_ps(fjx3,tx);
2876 fjy3 = _mm_add_ps(fjy3,ty);
2877 fjz3 = _mm_add_ps(fjz3,tz);
2881 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2882 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2883 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2884 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2886 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2887 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2888 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2890 /* Inner loop uses 413 flops */
2893 /* End of innermost loop */
2895 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2896 f+i_coord_offset,fshift+i_shift_offset);
2898 /* Increment number of inner iterations */
2899 inneriter += j_index_end - j_index_start;
2901 /* Outer loop uses 24 flops */
2904 /* Increment number of outer iterations */
2907 /* Update outer/inner flops */
2909 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*413);