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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse2_single.h"
50 #include "kernelutil_x86_sse2_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_VF_sse2_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LJEwald
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_VF_sse2_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
94 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
95 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
96 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
97 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
98 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
99 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
100 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
101 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
102 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
103 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
104 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
105 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
106 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
109 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
112 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
113 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
123 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
125 __m128 one_half = _mm_set1_ps(0.5);
126 __m128 minus_one = _mm_set1_ps(-1.0);
128 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
130 __m128 dummy_mask,cutoff_mask;
131 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
132 __m128 one = _mm_set1_ps(1.0);
133 __m128 two = _mm_set1_ps(2.0);
139 jindex = nlist->jindex;
141 shiftidx = nlist->shift;
143 shiftvec = fr->shift_vec[0];
144 fshift = fr->fshift[0];
145 facel = _mm_set1_ps(fr->epsfac);
146 charge = mdatoms->chargeA;
147 nvdwtype = fr->ntype;
149 vdwtype = mdatoms->typeA;
150 vdwgridparam = fr->ljpme_c6grid;
151 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
152 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
153 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
155 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
156 ewtab = fr->ic->tabq_coul_FDV0;
157 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
158 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
160 /* Setup water-specific parameters */
161 inr = nlist->iinr[0];
162 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
163 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
164 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
165 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
167 jq0 = _mm_set1_ps(charge[inr+0]);
168 jq1 = _mm_set1_ps(charge[inr+1]);
169 jq2 = _mm_set1_ps(charge[inr+2]);
170 vdwjidx0A = 2*vdwtype[inr+0];
171 qq00 = _mm_mul_ps(iq0,jq0);
172 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
173 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
174 c6grid_00 = _mm_set1_ps(vdwgridparam[vdwioffset0+vdwjidx0A]);
175 qq01 = _mm_mul_ps(iq0,jq1);
176 qq02 = _mm_mul_ps(iq0,jq2);
177 qq10 = _mm_mul_ps(iq1,jq0);
178 qq11 = _mm_mul_ps(iq1,jq1);
179 qq12 = _mm_mul_ps(iq1,jq2);
180 qq20 = _mm_mul_ps(iq2,jq0);
181 qq21 = _mm_mul_ps(iq2,jq1);
182 qq22 = _mm_mul_ps(iq2,jq2);
184 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
185 rcutoff_scalar = fr->rcoulomb;
186 rcutoff = _mm_set1_ps(rcutoff_scalar);
187 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
189 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
190 rvdw = _mm_set1_ps(fr->rvdw);
192 /* Avoid stupid compiler warnings */
193 jnrA = jnrB = jnrC = jnrD = 0;
202 for(iidx=0;iidx<4*DIM;iidx++)
207 /* Start outer loop over neighborlists */
208 for(iidx=0; iidx<nri; iidx++)
210 /* Load shift vector for this list */
211 i_shift_offset = DIM*shiftidx[iidx];
213 /* Load limits for loop over neighbors */
214 j_index_start = jindex[iidx];
215 j_index_end = jindex[iidx+1];
217 /* Get outer coordinate index */
219 i_coord_offset = DIM*inr;
221 /* Load i particle coords and add shift vector */
222 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
223 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
225 fix0 = _mm_setzero_ps();
226 fiy0 = _mm_setzero_ps();
227 fiz0 = _mm_setzero_ps();
228 fix1 = _mm_setzero_ps();
229 fiy1 = _mm_setzero_ps();
230 fiz1 = _mm_setzero_ps();
231 fix2 = _mm_setzero_ps();
232 fiy2 = _mm_setzero_ps();
233 fiz2 = _mm_setzero_ps();
235 /* Reset potential sums */
236 velecsum = _mm_setzero_ps();
237 vvdwsum = _mm_setzero_ps();
239 /* Start inner kernel loop */
240 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
243 /* Get j neighbor index, and coordinate index */
248 j_coord_offsetA = DIM*jnrA;
249 j_coord_offsetB = DIM*jnrB;
250 j_coord_offsetC = DIM*jnrC;
251 j_coord_offsetD = DIM*jnrD;
253 /* load j atom coordinates */
254 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
255 x+j_coord_offsetC,x+j_coord_offsetD,
256 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
258 /* Calculate displacement vector */
259 dx00 = _mm_sub_ps(ix0,jx0);
260 dy00 = _mm_sub_ps(iy0,jy0);
261 dz00 = _mm_sub_ps(iz0,jz0);
262 dx01 = _mm_sub_ps(ix0,jx1);
263 dy01 = _mm_sub_ps(iy0,jy1);
264 dz01 = _mm_sub_ps(iz0,jz1);
265 dx02 = _mm_sub_ps(ix0,jx2);
266 dy02 = _mm_sub_ps(iy0,jy2);
267 dz02 = _mm_sub_ps(iz0,jz2);
268 dx10 = _mm_sub_ps(ix1,jx0);
269 dy10 = _mm_sub_ps(iy1,jy0);
270 dz10 = _mm_sub_ps(iz1,jz0);
271 dx11 = _mm_sub_ps(ix1,jx1);
272 dy11 = _mm_sub_ps(iy1,jy1);
273 dz11 = _mm_sub_ps(iz1,jz1);
274 dx12 = _mm_sub_ps(ix1,jx2);
275 dy12 = _mm_sub_ps(iy1,jy2);
276 dz12 = _mm_sub_ps(iz1,jz2);
277 dx20 = _mm_sub_ps(ix2,jx0);
278 dy20 = _mm_sub_ps(iy2,jy0);
279 dz20 = _mm_sub_ps(iz2,jz0);
280 dx21 = _mm_sub_ps(ix2,jx1);
281 dy21 = _mm_sub_ps(iy2,jy1);
282 dz21 = _mm_sub_ps(iz2,jz1);
283 dx22 = _mm_sub_ps(ix2,jx2);
284 dy22 = _mm_sub_ps(iy2,jy2);
285 dz22 = _mm_sub_ps(iz2,jz2);
287 /* Calculate squared distance and things based on it */
288 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
289 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
290 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
291 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
292 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
293 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
294 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
295 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
296 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
298 rinv00 = gmx_mm_invsqrt_ps(rsq00);
299 rinv01 = gmx_mm_invsqrt_ps(rsq01);
300 rinv02 = gmx_mm_invsqrt_ps(rsq02);
301 rinv10 = gmx_mm_invsqrt_ps(rsq10);
302 rinv11 = gmx_mm_invsqrt_ps(rsq11);
303 rinv12 = gmx_mm_invsqrt_ps(rsq12);
304 rinv20 = gmx_mm_invsqrt_ps(rsq20);
305 rinv21 = gmx_mm_invsqrt_ps(rsq21);
306 rinv22 = gmx_mm_invsqrt_ps(rsq22);
308 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
309 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
310 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
311 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
312 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
313 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
314 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
315 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
316 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
318 fjx0 = _mm_setzero_ps();
319 fjy0 = _mm_setzero_ps();
320 fjz0 = _mm_setzero_ps();
321 fjx1 = _mm_setzero_ps();
322 fjy1 = _mm_setzero_ps();
323 fjz1 = _mm_setzero_ps();
324 fjx2 = _mm_setzero_ps();
325 fjy2 = _mm_setzero_ps();
326 fjz2 = _mm_setzero_ps();
328 /**************************
329 * CALCULATE INTERACTIONS *
330 **************************/
332 if (gmx_mm_any_lt(rsq00,rcutoff2))
335 r00 = _mm_mul_ps(rsq00,rinv00);
337 /* EWALD ELECTROSTATICS */
339 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
340 ewrt = _mm_mul_ps(r00,ewtabscale);
341 ewitab = _mm_cvttps_epi32(ewrt);
342 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
343 ewitab = _mm_slli_epi32(ewitab,2);
344 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
345 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
346 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
347 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
348 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
349 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
350 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
351 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
352 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
354 /* Analytical LJ-PME */
355 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
356 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
357 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
358 exponent = gmx_simd_exp_r(ewcljrsq);
359 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
360 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
361 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
362 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
363 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
364 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) ,
365 _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));
366 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
367 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);
369 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
371 /* Update potential sum for this i atom from the interaction with this j atom. */
372 velec = _mm_and_ps(velec,cutoff_mask);
373 velecsum = _mm_add_ps(velecsum,velec);
374 vvdw = _mm_and_ps(vvdw,cutoff_mask);
375 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
377 fscal = _mm_add_ps(felec,fvdw);
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(rsq01,rcutoff2))
404 r01 = _mm_mul_ps(rsq01,rinv01);
406 /* EWALD ELECTROSTATICS */
408 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
409 ewrt = _mm_mul_ps(r01,ewtabscale);
410 ewitab = _mm_cvttps_epi32(ewrt);
411 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
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(qq01,_mm_sub_ps(_mm_sub_ps(rinv01,sh_ewald),velec));
421 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
423 cutoff_mask = _mm_cmplt_ps(rsq01,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,dx01);
435 ty = _mm_mul_ps(fscal,dy01);
436 tz = _mm_mul_ps(fscal,dz01);
438 /* Update vectorial force */
439 fix0 = _mm_add_ps(fix0,tx);
440 fiy0 = _mm_add_ps(fiy0,ty);
441 fiz0 = _mm_add_ps(fiz0,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(rsq02,rcutoff2))
456 r02 = _mm_mul_ps(rsq02,rinv02);
458 /* EWALD ELECTROSTATICS */
460 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
461 ewrt = _mm_mul_ps(r02,ewtabscale);
462 ewitab = _mm_cvttps_epi32(ewrt);
463 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
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(qq02,_mm_sub_ps(_mm_sub_ps(rinv02,sh_ewald),velec));
473 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
475 cutoff_mask = _mm_cmplt_ps(rsq02,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,dx02);
487 ty = _mm_mul_ps(fscal,dy02);
488 tz = _mm_mul_ps(fscal,dz02);
490 /* Update vectorial force */
491 fix0 = _mm_add_ps(fix0,tx);
492 fiy0 = _mm_add_ps(fiy0,ty);
493 fiz0 = _mm_add_ps(fiz0,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(rsq10,rcutoff2))
508 r10 = _mm_mul_ps(rsq10,rinv10);
510 /* EWALD ELECTROSTATICS */
512 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
513 ewrt = _mm_mul_ps(r10,ewtabscale);
514 ewitab = _mm_cvttps_epi32(ewrt);
515 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
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(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
525 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
527 cutoff_mask = _mm_cmplt_ps(rsq10,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,dx10);
539 ty = _mm_mul_ps(fscal,dy10);
540 tz = _mm_mul_ps(fscal,dz10);
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 fjx0 = _mm_add_ps(fjx0,tx);
548 fjy0 = _mm_add_ps(fjy0,ty);
549 fjz0 = _mm_add_ps(fjz0,tz);
553 /**************************
554 * CALCULATE INTERACTIONS *
555 **************************/
557 if (gmx_mm_any_lt(rsq11,rcutoff2))
560 r11 = _mm_mul_ps(rsq11,rinv11);
562 /* EWALD ELECTROSTATICS */
564 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
565 ewrt = _mm_mul_ps(r11,ewtabscale);
566 ewitab = _mm_cvttps_epi32(ewrt);
567 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
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(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec));
577 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
579 cutoff_mask = _mm_cmplt_ps(rsq11,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,dx11);
591 ty = _mm_mul_ps(fscal,dy11);
592 tz = _mm_mul_ps(fscal,dz11);
594 /* Update vectorial force */
595 fix1 = _mm_add_ps(fix1,tx);
596 fiy1 = _mm_add_ps(fiy1,ty);
597 fiz1 = _mm_add_ps(fiz1,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(rsq12,rcutoff2))
612 r12 = _mm_mul_ps(rsq12,rinv12);
614 /* EWALD ELECTROSTATICS */
616 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
617 ewrt = _mm_mul_ps(r12,ewtabscale);
618 ewitab = _mm_cvttps_epi32(ewrt);
619 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
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(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec));
629 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
631 cutoff_mask = _mm_cmplt_ps(rsq12,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,dx12);
643 ty = _mm_mul_ps(fscal,dy12);
644 tz = _mm_mul_ps(fscal,dz12);
646 /* Update vectorial force */
647 fix1 = _mm_add_ps(fix1,tx);
648 fiy1 = _mm_add_ps(fiy1,ty);
649 fiz1 = _mm_add_ps(fiz1,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(rsq20,rcutoff2))
664 r20 = _mm_mul_ps(rsq20,rinv20);
666 /* EWALD ELECTROSTATICS */
668 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
669 ewrt = _mm_mul_ps(r20,ewtabscale);
670 ewitab = _mm_cvttps_epi32(ewrt);
671 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
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(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
681 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
683 cutoff_mask = _mm_cmplt_ps(rsq20,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,dx20);
695 ty = _mm_mul_ps(fscal,dy20);
696 tz = _mm_mul_ps(fscal,dz20);
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 fjx0 = _mm_add_ps(fjx0,tx);
704 fjy0 = _mm_add_ps(fjy0,ty);
705 fjz0 = _mm_add_ps(fjz0,tz);
709 /**************************
710 * CALCULATE INTERACTIONS *
711 **************************/
713 if (gmx_mm_any_lt(rsq21,rcutoff2))
716 r21 = _mm_mul_ps(rsq21,rinv21);
718 /* EWALD ELECTROSTATICS */
720 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
721 ewrt = _mm_mul_ps(r21,ewtabscale);
722 ewitab = _mm_cvttps_epi32(ewrt);
723 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
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(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec));
733 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
735 cutoff_mask = _mm_cmplt_ps(rsq21,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,dx21);
747 ty = _mm_mul_ps(fscal,dy21);
748 tz = _mm_mul_ps(fscal,dz21);
750 /* Update vectorial force */
751 fix2 = _mm_add_ps(fix2,tx);
752 fiy2 = _mm_add_ps(fiy2,ty);
753 fiz2 = _mm_add_ps(fiz2,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(rsq22,rcutoff2))
768 r22 = _mm_mul_ps(rsq22,rinv22);
770 /* EWALD ELECTROSTATICS */
772 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
773 ewrt = _mm_mul_ps(r22,ewtabscale);
774 ewitab = _mm_cvttps_epi32(ewrt);
775 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
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(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec));
785 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
787 cutoff_mask = _mm_cmplt_ps(rsq22,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,dx22);
799 ty = _mm_mul_ps(fscal,dy22);
800 tz = _mm_mul_ps(fscal,dz22);
802 /* Update vectorial force */
803 fix2 = _mm_add_ps(fix2,tx);
804 fiy2 = _mm_add_ps(fiy2,ty);
805 fiz2 = _mm_add_ps(fiz2,tz);
807 fjx2 = _mm_add_ps(fjx2,tx);
808 fjy2 = _mm_add_ps(fjy2,ty);
809 fjz2 = _mm_add_ps(fjz2,tz);
813 fjptrA = f+j_coord_offsetA;
814 fjptrB = f+j_coord_offsetB;
815 fjptrC = f+j_coord_offsetC;
816 fjptrD = f+j_coord_offsetD;
818 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
819 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
821 /* Inner loop uses 450 flops */
827 /* Get j neighbor index, and coordinate index */
828 jnrlistA = jjnr[jidx];
829 jnrlistB = jjnr[jidx+1];
830 jnrlistC = jjnr[jidx+2];
831 jnrlistD = jjnr[jidx+3];
832 /* Sign of each element will be negative for non-real atoms.
833 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
834 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
836 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
837 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
838 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
839 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
840 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
841 j_coord_offsetA = DIM*jnrA;
842 j_coord_offsetB = DIM*jnrB;
843 j_coord_offsetC = DIM*jnrC;
844 j_coord_offsetD = DIM*jnrD;
846 /* load j atom coordinates */
847 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
848 x+j_coord_offsetC,x+j_coord_offsetD,
849 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
851 /* Calculate displacement vector */
852 dx00 = _mm_sub_ps(ix0,jx0);
853 dy00 = _mm_sub_ps(iy0,jy0);
854 dz00 = _mm_sub_ps(iz0,jz0);
855 dx01 = _mm_sub_ps(ix0,jx1);
856 dy01 = _mm_sub_ps(iy0,jy1);
857 dz01 = _mm_sub_ps(iz0,jz1);
858 dx02 = _mm_sub_ps(ix0,jx2);
859 dy02 = _mm_sub_ps(iy0,jy2);
860 dz02 = _mm_sub_ps(iz0,jz2);
861 dx10 = _mm_sub_ps(ix1,jx0);
862 dy10 = _mm_sub_ps(iy1,jy0);
863 dz10 = _mm_sub_ps(iz1,jz0);
864 dx11 = _mm_sub_ps(ix1,jx1);
865 dy11 = _mm_sub_ps(iy1,jy1);
866 dz11 = _mm_sub_ps(iz1,jz1);
867 dx12 = _mm_sub_ps(ix1,jx2);
868 dy12 = _mm_sub_ps(iy1,jy2);
869 dz12 = _mm_sub_ps(iz1,jz2);
870 dx20 = _mm_sub_ps(ix2,jx0);
871 dy20 = _mm_sub_ps(iy2,jy0);
872 dz20 = _mm_sub_ps(iz2,jz0);
873 dx21 = _mm_sub_ps(ix2,jx1);
874 dy21 = _mm_sub_ps(iy2,jy1);
875 dz21 = _mm_sub_ps(iz2,jz1);
876 dx22 = _mm_sub_ps(ix2,jx2);
877 dy22 = _mm_sub_ps(iy2,jy2);
878 dz22 = _mm_sub_ps(iz2,jz2);
880 /* Calculate squared distance and things based on it */
881 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
882 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
883 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
884 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
885 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
886 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
887 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
888 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
889 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
891 rinv00 = gmx_mm_invsqrt_ps(rsq00);
892 rinv01 = gmx_mm_invsqrt_ps(rsq01);
893 rinv02 = gmx_mm_invsqrt_ps(rsq02);
894 rinv10 = gmx_mm_invsqrt_ps(rsq10);
895 rinv11 = gmx_mm_invsqrt_ps(rsq11);
896 rinv12 = gmx_mm_invsqrt_ps(rsq12);
897 rinv20 = gmx_mm_invsqrt_ps(rsq20);
898 rinv21 = gmx_mm_invsqrt_ps(rsq21);
899 rinv22 = gmx_mm_invsqrt_ps(rsq22);
901 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
902 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
903 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
904 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
905 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
906 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
907 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
908 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
909 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
911 fjx0 = _mm_setzero_ps();
912 fjy0 = _mm_setzero_ps();
913 fjz0 = _mm_setzero_ps();
914 fjx1 = _mm_setzero_ps();
915 fjy1 = _mm_setzero_ps();
916 fjz1 = _mm_setzero_ps();
917 fjx2 = _mm_setzero_ps();
918 fjy2 = _mm_setzero_ps();
919 fjz2 = _mm_setzero_ps();
921 /**************************
922 * CALCULATE INTERACTIONS *
923 **************************/
925 if (gmx_mm_any_lt(rsq00,rcutoff2))
928 r00 = _mm_mul_ps(rsq00,rinv00);
929 r00 = _mm_andnot_ps(dummy_mask,r00);
931 /* EWALD ELECTROSTATICS */
933 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
934 ewrt = _mm_mul_ps(r00,ewtabscale);
935 ewitab = _mm_cvttps_epi32(ewrt);
936 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
937 ewitab = _mm_slli_epi32(ewitab,2);
938 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
939 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
940 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
941 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
942 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
943 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
944 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
945 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
946 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
948 /* Analytical LJ-PME */
949 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
950 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
951 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
952 exponent = gmx_simd_exp_r(ewcljrsq);
953 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
954 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
955 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
956 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
957 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
958 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) ,
959 _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));
960 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
961 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);
963 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
965 /* Update potential sum for this i atom from the interaction with this j atom. */
966 velec = _mm_and_ps(velec,cutoff_mask);
967 velec = _mm_andnot_ps(dummy_mask,velec);
968 velecsum = _mm_add_ps(velecsum,velec);
969 vvdw = _mm_and_ps(vvdw,cutoff_mask);
970 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
971 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
973 fscal = _mm_add_ps(felec,fvdw);
975 fscal = _mm_and_ps(fscal,cutoff_mask);
977 fscal = _mm_andnot_ps(dummy_mask,fscal);
979 /* Calculate temporary vectorial force */
980 tx = _mm_mul_ps(fscal,dx00);
981 ty = _mm_mul_ps(fscal,dy00);
982 tz = _mm_mul_ps(fscal,dz00);
984 /* Update vectorial force */
985 fix0 = _mm_add_ps(fix0,tx);
986 fiy0 = _mm_add_ps(fiy0,ty);
987 fiz0 = _mm_add_ps(fiz0,tz);
989 fjx0 = _mm_add_ps(fjx0,tx);
990 fjy0 = _mm_add_ps(fjy0,ty);
991 fjz0 = _mm_add_ps(fjz0,tz);
995 /**************************
996 * CALCULATE INTERACTIONS *
997 **************************/
999 if (gmx_mm_any_lt(rsq01,rcutoff2))
1002 r01 = _mm_mul_ps(rsq01,rinv01);
1003 r01 = _mm_andnot_ps(dummy_mask,r01);
1005 /* EWALD ELECTROSTATICS */
1007 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1008 ewrt = _mm_mul_ps(r01,ewtabscale);
1009 ewitab = _mm_cvttps_epi32(ewrt);
1010 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1011 ewitab = _mm_slli_epi32(ewitab,2);
1012 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1013 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1014 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1015 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1016 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1017 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1018 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1019 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_sub_ps(rinv01,sh_ewald),velec));
1020 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
1022 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1024 /* Update potential sum for this i atom from the interaction with this j atom. */
1025 velec = _mm_and_ps(velec,cutoff_mask);
1026 velec = _mm_andnot_ps(dummy_mask,velec);
1027 velecsum = _mm_add_ps(velecsum,velec);
1031 fscal = _mm_and_ps(fscal,cutoff_mask);
1033 fscal = _mm_andnot_ps(dummy_mask,fscal);
1035 /* Calculate temporary vectorial force */
1036 tx = _mm_mul_ps(fscal,dx01);
1037 ty = _mm_mul_ps(fscal,dy01);
1038 tz = _mm_mul_ps(fscal,dz01);
1040 /* Update vectorial force */
1041 fix0 = _mm_add_ps(fix0,tx);
1042 fiy0 = _mm_add_ps(fiy0,ty);
1043 fiz0 = _mm_add_ps(fiz0,tz);
1045 fjx1 = _mm_add_ps(fjx1,tx);
1046 fjy1 = _mm_add_ps(fjy1,ty);
1047 fjz1 = _mm_add_ps(fjz1,tz);
1051 /**************************
1052 * CALCULATE INTERACTIONS *
1053 **************************/
1055 if (gmx_mm_any_lt(rsq02,rcutoff2))
1058 r02 = _mm_mul_ps(rsq02,rinv02);
1059 r02 = _mm_andnot_ps(dummy_mask,r02);
1061 /* EWALD ELECTROSTATICS */
1063 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1064 ewrt = _mm_mul_ps(r02,ewtabscale);
1065 ewitab = _mm_cvttps_epi32(ewrt);
1066 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1067 ewitab = _mm_slli_epi32(ewitab,2);
1068 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1069 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1070 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1071 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1072 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1073 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1074 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1075 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_sub_ps(rinv02,sh_ewald),velec));
1076 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
1078 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1080 /* Update potential sum for this i atom from the interaction with this j atom. */
1081 velec = _mm_and_ps(velec,cutoff_mask);
1082 velec = _mm_andnot_ps(dummy_mask,velec);
1083 velecsum = _mm_add_ps(velecsum,velec);
1087 fscal = _mm_and_ps(fscal,cutoff_mask);
1089 fscal = _mm_andnot_ps(dummy_mask,fscal);
1091 /* Calculate temporary vectorial force */
1092 tx = _mm_mul_ps(fscal,dx02);
1093 ty = _mm_mul_ps(fscal,dy02);
1094 tz = _mm_mul_ps(fscal,dz02);
1096 /* Update vectorial force */
1097 fix0 = _mm_add_ps(fix0,tx);
1098 fiy0 = _mm_add_ps(fiy0,ty);
1099 fiz0 = _mm_add_ps(fiz0,tz);
1101 fjx2 = _mm_add_ps(fjx2,tx);
1102 fjy2 = _mm_add_ps(fjy2,ty);
1103 fjz2 = _mm_add_ps(fjz2,tz);
1107 /**************************
1108 * CALCULATE INTERACTIONS *
1109 **************************/
1111 if (gmx_mm_any_lt(rsq10,rcutoff2))
1114 r10 = _mm_mul_ps(rsq10,rinv10);
1115 r10 = _mm_andnot_ps(dummy_mask,r10);
1117 /* EWALD ELECTROSTATICS */
1119 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1120 ewrt = _mm_mul_ps(r10,ewtabscale);
1121 ewitab = _mm_cvttps_epi32(ewrt);
1122 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1123 ewitab = _mm_slli_epi32(ewitab,2);
1124 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1125 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1126 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1127 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1128 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1129 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1130 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1131 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
1132 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1134 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1136 /* Update potential sum for this i atom from the interaction with this j atom. */
1137 velec = _mm_and_ps(velec,cutoff_mask);
1138 velec = _mm_andnot_ps(dummy_mask,velec);
1139 velecsum = _mm_add_ps(velecsum,velec);
1143 fscal = _mm_and_ps(fscal,cutoff_mask);
1145 fscal = _mm_andnot_ps(dummy_mask,fscal);
1147 /* Calculate temporary vectorial force */
1148 tx = _mm_mul_ps(fscal,dx10);
1149 ty = _mm_mul_ps(fscal,dy10);
1150 tz = _mm_mul_ps(fscal,dz10);
1152 /* Update vectorial force */
1153 fix1 = _mm_add_ps(fix1,tx);
1154 fiy1 = _mm_add_ps(fiy1,ty);
1155 fiz1 = _mm_add_ps(fiz1,tz);
1157 fjx0 = _mm_add_ps(fjx0,tx);
1158 fjy0 = _mm_add_ps(fjy0,ty);
1159 fjz0 = _mm_add_ps(fjz0,tz);
1163 /**************************
1164 * CALCULATE INTERACTIONS *
1165 **************************/
1167 if (gmx_mm_any_lt(rsq11,rcutoff2))
1170 r11 = _mm_mul_ps(rsq11,rinv11);
1171 r11 = _mm_andnot_ps(dummy_mask,r11);
1173 /* EWALD ELECTROSTATICS */
1175 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1176 ewrt = _mm_mul_ps(r11,ewtabscale);
1177 ewitab = _mm_cvttps_epi32(ewrt);
1178 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1179 ewitab = _mm_slli_epi32(ewitab,2);
1180 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1181 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1182 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1183 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1184 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1185 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1186 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1187 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec));
1188 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1190 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1192 /* Update potential sum for this i atom from the interaction with this j atom. */
1193 velec = _mm_and_ps(velec,cutoff_mask);
1194 velec = _mm_andnot_ps(dummy_mask,velec);
1195 velecsum = _mm_add_ps(velecsum,velec);
1199 fscal = _mm_and_ps(fscal,cutoff_mask);
1201 fscal = _mm_andnot_ps(dummy_mask,fscal);
1203 /* Calculate temporary vectorial force */
1204 tx = _mm_mul_ps(fscal,dx11);
1205 ty = _mm_mul_ps(fscal,dy11);
1206 tz = _mm_mul_ps(fscal,dz11);
1208 /* Update vectorial force */
1209 fix1 = _mm_add_ps(fix1,tx);
1210 fiy1 = _mm_add_ps(fiy1,ty);
1211 fiz1 = _mm_add_ps(fiz1,tz);
1213 fjx1 = _mm_add_ps(fjx1,tx);
1214 fjy1 = _mm_add_ps(fjy1,ty);
1215 fjz1 = _mm_add_ps(fjz1,tz);
1219 /**************************
1220 * CALCULATE INTERACTIONS *
1221 **************************/
1223 if (gmx_mm_any_lt(rsq12,rcutoff2))
1226 r12 = _mm_mul_ps(rsq12,rinv12);
1227 r12 = _mm_andnot_ps(dummy_mask,r12);
1229 /* EWALD ELECTROSTATICS */
1231 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1232 ewrt = _mm_mul_ps(r12,ewtabscale);
1233 ewitab = _mm_cvttps_epi32(ewrt);
1234 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1235 ewitab = _mm_slli_epi32(ewitab,2);
1236 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1237 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1238 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1239 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1240 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1241 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1242 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1243 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec));
1244 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1246 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1248 /* Update potential sum for this i atom from the interaction with this j atom. */
1249 velec = _mm_and_ps(velec,cutoff_mask);
1250 velec = _mm_andnot_ps(dummy_mask,velec);
1251 velecsum = _mm_add_ps(velecsum,velec);
1255 fscal = _mm_and_ps(fscal,cutoff_mask);
1257 fscal = _mm_andnot_ps(dummy_mask,fscal);
1259 /* Calculate temporary vectorial force */
1260 tx = _mm_mul_ps(fscal,dx12);
1261 ty = _mm_mul_ps(fscal,dy12);
1262 tz = _mm_mul_ps(fscal,dz12);
1264 /* Update vectorial force */
1265 fix1 = _mm_add_ps(fix1,tx);
1266 fiy1 = _mm_add_ps(fiy1,ty);
1267 fiz1 = _mm_add_ps(fiz1,tz);
1269 fjx2 = _mm_add_ps(fjx2,tx);
1270 fjy2 = _mm_add_ps(fjy2,ty);
1271 fjz2 = _mm_add_ps(fjz2,tz);
1275 /**************************
1276 * CALCULATE INTERACTIONS *
1277 **************************/
1279 if (gmx_mm_any_lt(rsq20,rcutoff2))
1282 r20 = _mm_mul_ps(rsq20,rinv20);
1283 r20 = _mm_andnot_ps(dummy_mask,r20);
1285 /* EWALD ELECTROSTATICS */
1287 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1288 ewrt = _mm_mul_ps(r20,ewtabscale);
1289 ewitab = _mm_cvttps_epi32(ewrt);
1290 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1291 ewitab = _mm_slli_epi32(ewitab,2);
1292 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1293 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1294 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1295 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1296 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1297 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1298 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1299 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
1300 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1302 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1304 /* Update potential sum for this i atom from the interaction with this j atom. */
1305 velec = _mm_and_ps(velec,cutoff_mask);
1306 velec = _mm_andnot_ps(dummy_mask,velec);
1307 velecsum = _mm_add_ps(velecsum,velec);
1311 fscal = _mm_and_ps(fscal,cutoff_mask);
1313 fscal = _mm_andnot_ps(dummy_mask,fscal);
1315 /* Calculate temporary vectorial force */
1316 tx = _mm_mul_ps(fscal,dx20);
1317 ty = _mm_mul_ps(fscal,dy20);
1318 tz = _mm_mul_ps(fscal,dz20);
1320 /* Update vectorial force */
1321 fix2 = _mm_add_ps(fix2,tx);
1322 fiy2 = _mm_add_ps(fiy2,ty);
1323 fiz2 = _mm_add_ps(fiz2,tz);
1325 fjx0 = _mm_add_ps(fjx0,tx);
1326 fjy0 = _mm_add_ps(fjy0,ty);
1327 fjz0 = _mm_add_ps(fjz0,tz);
1331 /**************************
1332 * CALCULATE INTERACTIONS *
1333 **************************/
1335 if (gmx_mm_any_lt(rsq21,rcutoff2))
1338 r21 = _mm_mul_ps(rsq21,rinv21);
1339 r21 = _mm_andnot_ps(dummy_mask,r21);
1341 /* EWALD ELECTROSTATICS */
1343 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1344 ewrt = _mm_mul_ps(r21,ewtabscale);
1345 ewitab = _mm_cvttps_epi32(ewrt);
1346 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1347 ewitab = _mm_slli_epi32(ewitab,2);
1348 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1349 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1350 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1351 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1352 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1353 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1354 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1355 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec));
1356 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1358 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1360 /* Update potential sum for this i atom from the interaction with this j atom. */
1361 velec = _mm_and_ps(velec,cutoff_mask);
1362 velec = _mm_andnot_ps(dummy_mask,velec);
1363 velecsum = _mm_add_ps(velecsum,velec);
1367 fscal = _mm_and_ps(fscal,cutoff_mask);
1369 fscal = _mm_andnot_ps(dummy_mask,fscal);
1371 /* Calculate temporary vectorial force */
1372 tx = _mm_mul_ps(fscal,dx21);
1373 ty = _mm_mul_ps(fscal,dy21);
1374 tz = _mm_mul_ps(fscal,dz21);
1376 /* Update vectorial force */
1377 fix2 = _mm_add_ps(fix2,tx);
1378 fiy2 = _mm_add_ps(fiy2,ty);
1379 fiz2 = _mm_add_ps(fiz2,tz);
1381 fjx1 = _mm_add_ps(fjx1,tx);
1382 fjy1 = _mm_add_ps(fjy1,ty);
1383 fjz1 = _mm_add_ps(fjz1,tz);
1387 /**************************
1388 * CALCULATE INTERACTIONS *
1389 **************************/
1391 if (gmx_mm_any_lt(rsq22,rcutoff2))
1394 r22 = _mm_mul_ps(rsq22,rinv22);
1395 r22 = _mm_andnot_ps(dummy_mask,r22);
1397 /* EWALD ELECTROSTATICS */
1399 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1400 ewrt = _mm_mul_ps(r22,ewtabscale);
1401 ewitab = _mm_cvttps_epi32(ewrt);
1402 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1403 ewitab = _mm_slli_epi32(ewitab,2);
1404 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1405 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1406 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1407 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1408 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1409 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1410 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1411 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec));
1412 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1414 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1416 /* Update potential sum for this i atom from the interaction with this j atom. */
1417 velec = _mm_and_ps(velec,cutoff_mask);
1418 velec = _mm_andnot_ps(dummy_mask,velec);
1419 velecsum = _mm_add_ps(velecsum,velec);
1423 fscal = _mm_and_ps(fscal,cutoff_mask);
1425 fscal = _mm_andnot_ps(dummy_mask,fscal);
1427 /* Calculate temporary vectorial force */
1428 tx = _mm_mul_ps(fscal,dx22);
1429 ty = _mm_mul_ps(fscal,dy22);
1430 tz = _mm_mul_ps(fscal,dz22);
1432 /* Update vectorial force */
1433 fix2 = _mm_add_ps(fix2,tx);
1434 fiy2 = _mm_add_ps(fiy2,ty);
1435 fiz2 = _mm_add_ps(fiz2,tz);
1437 fjx2 = _mm_add_ps(fjx2,tx);
1438 fjy2 = _mm_add_ps(fjy2,ty);
1439 fjz2 = _mm_add_ps(fjz2,tz);
1443 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1444 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1445 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1446 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1448 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1449 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1451 /* Inner loop uses 459 flops */
1454 /* End of innermost loop */
1456 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1457 f+i_coord_offset,fshift+i_shift_offset);
1460 /* Update potential energies */
1461 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1462 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1464 /* Increment number of inner iterations */
1465 inneriter += j_index_end - j_index_start;
1467 /* Outer loop uses 20 flops */
1470 /* Increment number of outer iterations */
1473 /* Update outer/inner flops */
1475 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*459);
1478 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_F_sse2_single
1479 * Electrostatics interaction: Ewald
1480 * VdW interaction: LJEwald
1481 * Geometry: Water3-Water3
1482 * Calculate force/pot: Force
1485 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_F_sse2_single
1486 (t_nblist * gmx_restrict nlist,
1487 rvec * gmx_restrict xx,
1488 rvec * gmx_restrict ff,
1489 t_forcerec * gmx_restrict fr,
1490 t_mdatoms * gmx_restrict mdatoms,
1491 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1492 t_nrnb * gmx_restrict nrnb)
1494 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1495 * just 0 for non-waters.
1496 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1497 * jnr indices corresponding to data put in the four positions in the SIMD register.
1499 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1500 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1501 int jnrA,jnrB,jnrC,jnrD;
1502 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1503 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1504 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1505 real rcutoff_scalar;
1506 real *shiftvec,*fshift,*x,*f;
1507 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1508 real scratch[4*DIM];
1509 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1511 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1513 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1515 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1516 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1517 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1518 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1519 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1520 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1521 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1522 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1523 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1524 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1525 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1526 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1527 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1528 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1529 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1530 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1531 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1534 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1537 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1538 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1548 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
1550 __m128 one_half = _mm_set1_ps(0.5);
1551 __m128 minus_one = _mm_set1_ps(-1.0);
1553 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1555 __m128 dummy_mask,cutoff_mask;
1556 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1557 __m128 one = _mm_set1_ps(1.0);
1558 __m128 two = _mm_set1_ps(2.0);
1564 jindex = nlist->jindex;
1566 shiftidx = nlist->shift;
1568 shiftvec = fr->shift_vec[0];
1569 fshift = fr->fshift[0];
1570 facel = _mm_set1_ps(fr->epsfac);
1571 charge = mdatoms->chargeA;
1572 nvdwtype = fr->ntype;
1573 vdwparam = fr->nbfp;
1574 vdwtype = mdatoms->typeA;
1575 vdwgridparam = fr->ljpme_c6grid;
1576 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
1577 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
1578 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
1580 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1581 ewtab = fr->ic->tabq_coul_F;
1582 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1583 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1585 /* Setup water-specific parameters */
1586 inr = nlist->iinr[0];
1587 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1588 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1589 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1590 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1592 jq0 = _mm_set1_ps(charge[inr+0]);
1593 jq1 = _mm_set1_ps(charge[inr+1]);
1594 jq2 = _mm_set1_ps(charge[inr+2]);
1595 vdwjidx0A = 2*vdwtype[inr+0];
1596 qq00 = _mm_mul_ps(iq0,jq0);
1597 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1598 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1599 c6grid_00 = _mm_set1_ps(vdwgridparam[vdwioffset0+vdwjidx0A]);
1600 qq01 = _mm_mul_ps(iq0,jq1);
1601 qq02 = _mm_mul_ps(iq0,jq2);
1602 qq10 = _mm_mul_ps(iq1,jq0);
1603 qq11 = _mm_mul_ps(iq1,jq1);
1604 qq12 = _mm_mul_ps(iq1,jq2);
1605 qq20 = _mm_mul_ps(iq2,jq0);
1606 qq21 = _mm_mul_ps(iq2,jq1);
1607 qq22 = _mm_mul_ps(iq2,jq2);
1609 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1610 rcutoff_scalar = fr->rcoulomb;
1611 rcutoff = _mm_set1_ps(rcutoff_scalar);
1612 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1614 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
1615 rvdw = _mm_set1_ps(fr->rvdw);
1617 /* Avoid stupid compiler warnings */
1618 jnrA = jnrB = jnrC = jnrD = 0;
1619 j_coord_offsetA = 0;
1620 j_coord_offsetB = 0;
1621 j_coord_offsetC = 0;
1622 j_coord_offsetD = 0;
1627 for(iidx=0;iidx<4*DIM;iidx++)
1629 scratch[iidx] = 0.0;
1632 /* Start outer loop over neighborlists */
1633 for(iidx=0; iidx<nri; iidx++)
1635 /* Load shift vector for this list */
1636 i_shift_offset = DIM*shiftidx[iidx];
1638 /* Load limits for loop over neighbors */
1639 j_index_start = jindex[iidx];
1640 j_index_end = jindex[iidx+1];
1642 /* Get outer coordinate index */
1644 i_coord_offset = DIM*inr;
1646 /* Load i particle coords and add shift vector */
1647 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1648 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1650 fix0 = _mm_setzero_ps();
1651 fiy0 = _mm_setzero_ps();
1652 fiz0 = _mm_setzero_ps();
1653 fix1 = _mm_setzero_ps();
1654 fiy1 = _mm_setzero_ps();
1655 fiz1 = _mm_setzero_ps();
1656 fix2 = _mm_setzero_ps();
1657 fiy2 = _mm_setzero_ps();
1658 fiz2 = _mm_setzero_ps();
1660 /* Start inner kernel loop */
1661 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1664 /* Get j neighbor index, and coordinate index */
1666 jnrB = jjnr[jidx+1];
1667 jnrC = jjnr[jidx+2];
1668 jnrD = jjnr[jidx+3];
1669 j_coord_offsetA = DIM*jnrA;
1670 j_coord_offsetB = DIM*jnrB;
1671 j_coord_offsetC = DIM*jnrC;
1672 j_coord_offsetD = DIM*jnrD;
1674 /* load j atom coordinates */
1675 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1676 x+j_coord_offsetC,x+j_coord_offsetD,
1677 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1679 /* Calculate displacement vector */
1680 dx00 = _mm_sub_ps(ix0,jx0);
1681 dy00 = _mm_sub_ps(iy0,jy0);
1682 dz00 = _mm_sub_ps(iz0,jz0);
1683 dx01 = _mm_sub_ps(ix0,jx1);
1684 dy01 = _mm_sub_ps(iy0,jy1);
1685 dz01 = _mm_sub_ps(iz0,jz1);
1686 dx02 = _mm_sub_ps(ix0,jx2);
1687 dy02 = _mm_sub_ps(iy0,jy2);
1688 dz02 = _mm_sub_ps(iz0,jz2);
1689 dx10 = _mm_sub_ps(ix1,jx0);
1690 dy10 = _mm_sub_ps(iy1,jy0);
1691 dz10 = _mm_sub_ps(iz1,jz0);
1692 dx11 = _mm_sub_ps(ix1,jx1);
1693 dy11 = _mm_sub_ps(iy1,jy1);
1694 dz11 = _mm_sub_ps(iz1,jz1);
1695 dx12 = _mm_sub_ps(ix1,jx2);
1696 dy12 = _mm_sub_ps(iy1,jy2);
1697 dz12 = _mm_sub_ps(iz1,jz2);
1698 dx20 = _mm_sub_ps(ix2,jx0);
1699 dy20 = _mm_sub_ps(iy2,jy0);
1700 dz20 = _mm_sub_ps(iz2,jz0);
1701 dx21 = _mm_sub_ps(ix2,jx1);
1702 dy21 = _mm_sub_ps(iy2,jy1);
1703 dz21 = _mm_sub_ps(iz2,jz1);
1704 dx22 = _mm_sub_ps(ix2,jx2);
1705 dy22 = _mm_sub_ps(iy2,jy2);
1706 dz22 = _mm_sub_ps(iz2,jz2);
1708 /* Calculate squared distance and things based on it */
1709 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1710 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1711 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1712 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1713 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1714 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1715 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1716 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1717 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1719 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1720 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1721 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1722 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1723 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1724 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1725 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1726 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1727 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1729 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1730 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1731 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1732 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1733 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1734 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1735 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1736 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1737 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1739 fjx0 = _mm_setzero_ps();
1740 fjy0 = _mm_setzero_ps();
1741 fjz0 = _mm_setzero_ps();
1742 fjx1 = _mm_setzero_ps();
1743 fjy1 = _mm_setzero_ps();
1744 fjz1 = _mm_setzero_ps();
1745 fjx2 = _mm_setzero_ps();
1746 fjy2 = _mm_setzero_ps();
1747 fjz2 = _mm_setzero_ps();
1749 /**************************
1750 * CALCULATE INTERACTIONS *
1751 **************************/
1753 if (gmx_mm_any_lt(rsq00,rcutoff2))
1756 r00 = _mm_mul_ps(rsq00,rinv00);
1758 /* EWALD ELECTROSTATICS */
1760 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1761 ewrt = _mm_mul_ps(r00,ewtabscale);
1762 ewitab = _mm_cvttps_epi32(ewrt);
1763 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1764 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1765 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1767 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1768 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1770 /* Analytical LJ-PME */
1771 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1772 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
1773 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1774 exponent = gmx_simd_exp_r(ewcljrsq);
1775 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1776 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1777 /* f6A = 6 * C6grid * (1 - poly) */
1778 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1779 /* f6B = C6grid * exponent * beta^6 */
1780 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1781 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1782 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);
1784 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1786 fscal = _mm_add_ps(felec,fvdw);
1788 fscal = _mm_and_ps(fscal,cutoff_mask);
1790 /* Calculate temporary vectorial force */
1791 tx = _mm_mul_ps(fscal,dx00);
1792 ty = _mm_mul_ps(fscal,dy00);
1793 tz = _mm_mul_ps(fscal,dz00);
1795 /* Update vectorial force */
1796 fix0 = _mm_add_ps(fix0,tx);
1797 fiy0 = _mm_add_ps(fiy0,ty);
1798 fiz0 = _mm_add_ps(fiz0,tz);
1800 fjx0 = _mm_add_ps(fjx0,tx);
1801 fjy0 = _mm_add_ps(fjy0,ty);
1802 fjz0 = _mm_add_ps(fjz0,tz);
1806 /**************************
1807 * CALCULATE INTERACTIONS *
1808 **************************/
1810 if (gmx_mm_any_lt(rsq01,rcutoff2))
1813 r01 = _mm_mul_ps(rsq01,rinv01);
1815 /* EWALD ELECTROSTATICS */
1817 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1818 ewrt = _mm_mul_ps(r01,ewtabscale);
1819 ewitab = _mm_cvttps_epi32(ewrt);
1820 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1821 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1822 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1824 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1825 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
1827 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1831 fscal = _mm_and_ps(fscal,cutoff_mask);
1833 /* Calculate temporary vectorial force */
1834 tx = _mm_mul_ps(fscal,dx01);
1835 ty = _mm_mul_ps(fscal,dy01);
1836 tz = _mm_mul_ps(fscal,dz01);
1838 /* Update vectorial force */
1839 fix0 = _mm_add_ps(fix0,tx);
1840 fiy0 = _mm_add_ps(fiy0,ty);
1841 fiz0 = _mm_add_ps(fiz0,tz);
1843 fjx1 = _mm_add_ps(fjx1,tx);
1844 fjy1 = _mm_add_ps(fjy1,ty);
1845 fjz1 = _mm_add_ps(fjz1,tz);
1849 /**************************
1850 * CALCULATE INTERACTIONS *
1851 **************************/
1853 if (gmx_mm_any_lt(rsq02,rcutoff2))
1856 r02 = _mm_mul_ps(rsq02,rinv02);
1858 /* EWALD ELECTROSTATICS */
1860 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1861 ewrt = _mm_mul_ps(r02,ewtabscale);
1862 ewitab = _mm_cvttps_epi32(ewrt);
1863 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1864 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1865 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1867 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1868 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
1870 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1874 fscal = _mm_and_ps(fscal,cutoff_mask);
1876 /* Calculate temporary vectorial force */
1877 tx = _mm_mul_ps(fscal,dx02);
1878 ty = _mm_mul_ps(fscal,dy02);
1879 tz = _mm_mul_ps(fscal,dz02);
1881 /* Update vectorial force */
1882 fix0 = _mm_add_ps(fix0,tx);
1883 fiy0 = _mm_add_ps(fiy0,ty);
1884 fiz0 = _mm_add_ps(fiz0,tz);
1886 fjx2 = _mm_add_ps(fjx2,tx);
1887 fjy2 = _mm_add_ps(fjy2,ty);
1888 fjz2 = _mm_add_ps(fjz2,tz);
1892 /**************************
1893 * CALCULATE INTERACTIONS *
1894 **************************/
1896 if (gmx_mm_any_lt(rsq10,rcutoff2))
1899 r10 = _mm_mul_ps(rsq10,rinv10);
1901 /* EWALD ELECTROSTATICS */
1903 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1904 ewrt = _mm_mul_ps(r10,ewtabscale);
1905 ewitab = _mm_cvttps_epi32(ewrt);
1906 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1907 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1908 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1910 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1911 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1913 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1917 fscal = _mm_and_ps(fscal,cutoff_mask);
1919 /* Calculate temporary vectorial force */
1920 tx = _mm_mul_ps(fscal,dx10);
1921 ty = _mm_mul_ps(fscal,dy10);
1922 tz = _mm_mul_ps(fscal,dz10);
1924 /* Update vectorial force */
1925 fix1 = _mm_add_ps(fix1,tx);
1926 fiy1 = _mm_add_ps(fiy1,ty);
1927 fiz1 = _mm_add_ps(fiz1,tz);
1929 fjx0 = _mm_add_ps(fjx0,tx);
1930 fjy0 = _mm_add_ps(fjy0,ty);
1931 fjz0 = _mm_add_ps(fjz0,tz);
1935 /**************************
1936 * CALCULATE INTERACTIONS *
1937 **************************/
1939 if (gmx_mm_any_lt(rsq11,rcutoff2))
1942 r11 = _mm_mul_ps(rsq11,rinv11);
1944 /* EWALD ELECTROSTATICS */
1946 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1947 ewrt = _mm_mul_ps(r11,ewtabscale);
1948 ewitab = _mm_cvttps_epi32(ewrt);
1949 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1950 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1951 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1953 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1954 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1956 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1960 fscal = _mm_and_ps(fscal,cutoff_mask);
1962 /* Calculate temporary vectorial force */
1963 tx = _mm_mul_ps(fscal,dx11);
1964 ty = _mm_mul_ps(fscal,dy11);
1965 tz = _mm_mul_ps(fscal,dz11);
1967 /* Update vectorial force */
1968 fix1 = _mm_add_ps(fix1,tx);
1969 fiy1 = _mm_add_ps(fiy1,ty);
1970 fiz1 = _mm_add_ps(fiz1,tz);
1972 fjx1 = _mm_add_ps(fjx1,tx);
1973 fjy1 = _mm_add_ps(fjy1,ty);
1974 fjz1 = _mm_add_ps(fjz1,tz);
1978 /**************************
1979 * CALCULATE INTERACTIONS *
1980 **************************/
1982 if (gmx_mm_any_lt(rsq12,rcutoff2))
1985 r12 = _mm_mul_ps(rsq12,rinv12);
1987 /* EWALD ELECTROSTATICS */
1989 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1990 ewrt = _mm_mul_ps(r12,ewtabscale);
1991 ewitab = _mm_cvttps_epi32(ewrt);
1992 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1993 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1994 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1996 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1997 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1999 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2003 fscal = _mm_and_ps(fscal,cutoff_mask);
2005 /* Calculate temporary vectorial force */
2006 tx = _mm_mul_ps(fscal,dx12);
2007 ty = _mm_mul_ps(fscal,dy12);
2008 tz = _mm_mul_ps(fscal,dz12);
2010 /* Update vectorial force */
2011 fix1 = _mm_add_ps(fix1,tx);
2012 fiy1 = _mm_add_ps(fiy1,ty);
2013 fiz1 = _mm_add_ps(fiz1,tz);
2015 fjx2 = _mm_add_ps(fjx2,tx);
2016 fjy2 = _mm_add_ps(fjy2,ty);
2017 fjz2 = _mm_add_ps(fjz2,tz);
2021 /**************************
2022 * CALCULATE INTERACTIONS *
2023 **************************/
2025 if (gmx_mm_any_lt(rsq20,rcutoff2))
2028 r20 = _mm_mul_ps(rsq20,rinv20);
2030 /* EWALD ELECTROSTATICS */
2032 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2033 ewrt = _mm_mul_ps(r20,ewtabscale);
2034 ewitab = _mm_cvttps_epi32(ewrt);
2035 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2036 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2037 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2039 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2040 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
2042 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
2046 fscal = _mm_and_ps(fscal,cutoff_mask);
2048 /* Calculate temporary vectorial force */
2049 tx = _mm_mul_ps(fscal,dx20);
2050 ty = _mm_mul_ps(fscal,dy20);
2051 tz = _mm_mul_ps(fscal,dz20);
2053 /* Update vectorial force */
2054 fix2 = _mm_add_ps(fix2,tx);
2055 fiy2 = _mm_add_ps(fiy2,ty);
2056 fiz2 = _mm_add_ps(fiz2,tz);
2058 fjx0 = _mm_add_ps(fjx0,tx);
2059 fjy0 = _mm_add_ps(fjy0,ty);
2060 fjz0 = _mm_add_ps(fjz0,tz);
2064 /**************************
2065 * CALCULATE INTERACTIONS *
2066 **************************/
2068 if (gmx_mm_any_lt(rsq21,rcutoff2))
2071 r21 = _mm_mul_ps(rsq21,rinv21);
2073 /* EWALD ELECTROSTATICS */
2075 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2076 ewrt = _mm_mul_ps(r21,ewtabscale);
2077 ewitab = _mm_cvttps_epi32(ewrt);
2078 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2079 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2080 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2082 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2083 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2085 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2089 fscal = _mm_and_ps(fscal,cutoff_mask);
2091 /* Calculate temporary vectorial force */
2092 tx = _mm_mul_ps(fscal,dx21);
2093 ty = _mm_mul_ps(fscal,dy21);
2094 tz = _mm_mul_ps(fscal,dz21);
2096 /* Update vectorial force */
2097 fix2 = _mm_add_ps(fix2,tx);
2098 fiy2 = _mm_add_ps(fiy2,ty);
2099 fiz2 = _mm_add_ps(fiz2,tz);
2101 fjx1 = _mm_add_ps(fjx1,tx);
2102 fjy1 = _mm_add_ps(fjy1,ty);
2103 fjz1 = _mm_add_ps(fjz1,tz);
2107 /**************************
2108 * CALCULATE INTERACTIONS *
2109 **************************/
2111 if (gmx_mm_any_lt(rsq22,rcutoff2))
2114 r22 = _mm_mul_ps(rsq22,rinv22);
2116 /* EWALD ELECTROSTATICS */
2118 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2119 ewrt = _mm_mul_ps(r22,ewtabscale);
2120 ewitab = _mm_cvttps_epi32(ewrt);
2121 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2122 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2123 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2125 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2126 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2128 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2132 fscal = _mm_and_ps(fscal,cutoff_mask);
2134 /* Calculate temporary vectorial force */
2135 tx = _mm_mul_ps(fscal,dx22);
2136 ty = _mm_mul_ps(fscal,dy22);
2137 tz = _mm_mul_ps(fscal,dz22);
2139 /* Update vectorial force */
2140 fix2 = _mm_add_ps(fix2,tx);
2141 fiy2 = _mm_add_ps(fiy2,ty);
2142 fiz2 = _mm_add_ps(fiz2,tz);
2144 fjx2 = _mm_add_ps(fjx2,tx);
2145 fjy2 = _mm_add_ps(fjy2,ty);
2146 fjz2 = _mm_add_ps(fjz2,tz);
2150 fjptrA = f+j_coord_offsetA;
2151 fjptrB = f+j_coord_offsetB;
2152 fjptrC = f+j_coord_offsetC;
2153 fjptrD = f+j_coord_offsetD;
2155 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2156 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2158 /* Inner loop uses 374 flops */
2161 if(jidx<j_index_end)
2164 /* Get j neighbor index, and coordinate index */
2165 jnrlistA = jjnr[jidx];
2166 jnrlistB = jjnr[jidx+1];
2167 jnrlistC = jjnr[jidx+2];
2168 jnrlistD = jjnr[jidx+3];
2169 /* Sign of each element will be negative for non-real atoms.
2170 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2171 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2173 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2174 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2175 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2176 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2177 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2178 j_coord_offsetA = DIM*jnrA;
2179 j_coord_offsetB = DIM*jnrB;
2180 j_coord_offsetC = DIM*jnrC;
2181 j_coord_offsetD = DIM*jnrD;
2183 /* load j atom coordinates */
2184 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2185 x+j_coord_offsetC,x+j_coord_offsetD,
2186 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
2188 /* Calculate displacement vector */
2189 dx00 = _mm_sub_ps(ix0,jx0);
2190 dy00 = _mm_sub_ps(iy0,jy0);
2191 dz00 = _mm_sub_ps(iz0,jz0);
2192 dx01 = _mm_sub_ps(ix0,jx1);
2193 dy01 = _mm_sub_ps(iy0,jy1);
2194 dz01 = _mm_sub_ps(iz0,jz1);
2195 dx02 = _mm_sub_ps(ix0,jx2);
2196 dy02 = _mm_sub_ps(iy0,jy2);
2197 dz02 = _mm_sub_ps(iz0,jz2);
2198 dx10 = _mm_sub_ps(ix1,jx0);
2199 dy10 = _mm_sub_ps(iy1,jy0);
2200 dz10 = _mm_sub_ps(iz1,jz0);
2201 dx11 = _mm_sub_ps(ix1,jx1);
2202 dy11 = _mm_sub_ps(iy1,jy1);
2203 dz11 = _mm_sub_ps(iz1,jz1);
2204 dx12 = _mm_sub_ps(ix1,jx2);
2205 dy12 = _mm_sub_ps(iy1,jy2);
2206 dz12 = _mm_sub_ps(iz1,jz2);
2207 dx20 = _mm_sub_ps(ix2,jx0);
2208 dy20 = _mm_sub_ps(iy2,jy0);
2209 dz20 = _mm_sub_ps(iz2,jz0);
2210 dx21 = _mm_sub_ps(ix2,jx1);
2211 dy21 = _mm_sub_ps(iy2,jy1);
2212 dz21 = _mm_sub_ps(iz2,jz1);
2213 dx22 = _mm_sub_ps(ix2,jx2);
2214 dy22 = _mm_sub_ps(iy2,jy2);
2215 dz22 = _mm_sub_ps(iz2,jz2);
2217 /* Calculate squared distance and things based on it */
2218 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2219 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
2220 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
2221 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
2222 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2223 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2224 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
2225 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2226 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2228 rinv00 = gmx_mm_invsqrt_ps(rsq00);
2229 rinv01 = gmx_mm_invsqrt_ps(rsq01);
2230 rinv02 = gmx_mm_invsqrt_ps(rsq02);
2231 rinv10 = gmx_mm_invsqrt_ps(rsq10);
2232 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2233 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2234 rinv20 = gmx_mm_invsqrt_ps(rsq20);
2235 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2236 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2238 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
2239 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
2240 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
2241 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
2242 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
2243 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2244 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
2245 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2246 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2248 fjx0 = _mm_setzero_ps();
2249 fjy0 = _mm_setzero_ps();
2250 fjz0 = _mm_setzero_ps();
2251 fjx1 = _mm_setzero_ps();
2252 fjy1 = _mm_setzero_ps();
2253 fjz1 = _mm_setzero_ps();
2254 fjx2 = _mm_setzero_ps();
2255 fjy2 = _mm_setzero_ps();
2256 fjz2 = _mm_setzero_ps();
2258 /**************************
2259 * CALCULATE INTERACTIONS *
2260 **************************/
2262 if (gmx_mm_any_lt(rsq00,rcutoff2))
2265 r00 = _mm_mul_ps(rsq00,rinv00);
2266 r00 = _mm_andnot_ps(dummy_mask,r00);
2268 /* EWALD ELECTROSTATICS */
2270 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2271 ewrt = _mm_mul_ps(r00,ewtabscale);
2272 ewitab = _mm_cvttps_epi32(ewrt);
2273 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2274 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2275 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2277 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2278 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
2280 /* Analytical LJ-PME */
2281 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2282 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
2283 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
2284 exponent = gmx_simd_exp_r(ewcljrsq);
2285 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
2286 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
2287 /* f6A = 6 * C6grid * (1 - poly) */
2288 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
2289 /* f6B = C6grid * exponent * beta^6 */
2290 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
2291 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
2292 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);
2294 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
2296 fscal = _mm_add_ps(felec,fvdw);
2298 fscal = _mm_and_ps(fscal,cutoff_mask);
2300 fscal = _mm_andnot_ps(dummy_mask,fscal);
2302 /* Calculate temporary vectorial force */
2303 tx = _mm_mul_ps(fscal,dx00);
2304 ty = _mm_mul_ps(fscal,dy00);
2305 tz = _mm_mul_ps(fscal,dz00);
2307 /* Update vectorial force */
2308 fix0 = _mm_add_ps(fix0,tx);
2309 fiy0 = _mm_add_ps(fiy0,ty);
2310 fiz0 = _mm_add_ps(fiz0,tz);
2312 fjx0 = _mm_add_ps(fjx0,tx);
2313 fjy0 = _mm_add_ps(fjy0,ty);
2314 fjz0 = _mm_add_ps(fjz0,tz);
2318 /**************************
2319 * CALCULATE INTERACTIONS *
2320 **************************/
2322 if (gmx_mm_any_lt(rsq01,rcutoff2))
2325 r01 = _mm_mul_ps(rsq01,rinv01);
2326 r01 = _mm_andnot_ps(dummy_mask,r01);
2328 /* EWALD ELECTROSTATICS */
2330 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2331 ewrt = _mm_mul_ps(r01,ewtabscale);
2332 ewitab = _mm_cvttps_epi32(ewrt);
2333 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2334 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2335 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2337 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2338 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
2340 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
2344 fscal = _mm_and_ps(fscal,cutoff_mask);
2346 fscal = _mm_andnot_ps(dummy_mask,fscal);
2348 /* Calculate temporary vectorial force */
2349 tx = _mm_mul_ps(fscal,dx01);
2350 ty = _mm_mul_ps(fscal,dy01);
2351 tz = _mm_mul_ps(fscal,dz01);
2353 /* Update vectorial force */
2354 fix0 = _mm_add_ps(fix0,tx);
2355 fiy0 = _mm_add_ps(fiy0,ty);
2356 fiz0 = _mm_add_ps(fiz0,tz);
2358 fjx1 = _mm_add_ps(fjx1,tx);
2359 fjy1 = _mm_add_ps(fjy1,ty);
2360 fjz1 = _mm_add_ps(fjz1,tz);
2364 /**************************
2365 * CALCULATE INTERACTIONS *
2366 **************************/
2368 if (gmx_mm_any_lt(rsq02,rcutoff2))
2371 r02 = _mm_mul_ps(rsq02,rinv02);
2372 r02 = _mm_andnot_ps(dummy_mask,r02);
2374 /* EWALD ELECTROSTATICS */
2376 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2377 ewrt = _mm_mul_ps(r02,ewtabscale);
2378 ewitab = _mm_cvttps_epi32(ewrt);
2379 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2380 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2381 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2383 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2384 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
2386 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
2390 fscal = _mm_and_ps(fscal,cutoff_mask);
2392 fscal = _mm_andnot_ps(dummy_mask,fscal);
2394 /* Calculate temporary vectorial force */
2395 tx = _mm_mul_ps(fscal,dx02);
2396 ty = _mm_mul_ps(fscal,dy02);
2397 tz = _mm_mul_ps(fscal,dz02);
2399 /* Update vectorial force */
2400 fix0 = _mm_add_ps(fix0,tx);
2401 fiy0 = _mm_add_ps(fiy0,ty);
2402 fiz0 = _mm_add_ps(fiz0,tz);
2404 fjx2 = _mm_add_ps(fjx2,tx);
2405 fjy2 = _mm_add_ps(fjy2,ty);
2406 fjz2 = _mm_add_ps(fjz2,tz);
2410 /**************************
2411 * CALCULATE INTERACTIONS *
2412 **************************/
2414 if (gmx_mm_any_lt(rsq10,rcutoff2))
2417 r10 = _mm_mul_ps(rsq10,rinv10);
2418 r10 = _mm_andnot_ps(dummy_mask,r10);
2420 /* EWALD ELECTROSTATICS */
2422 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2423 ewrt = _mm_mul_ps(r10,ewtabscale);
2424 ewitab = _mm_cvttps_epi32(ewrt);
2425 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2426 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2427 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2429 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2430 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
2432 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
2436 fscal = _mm_and_ps(fscal,cutoff_mask);
2438 fscal = _mm_andnot_ps(dummy_mask,fscal);
2440 /* Calculate temporary vectorial force */
2441 tx = _mm_mul_ps(fscal,dx10);
2442 ty = _mm_mul_ps(fscal,dy10);
2443 tz = _mm_mul_ps(fscal,dz10);
2445 /* Update vectorial force */
2446 fix1 = _mm_add_ps(fix1,tx);
2447 fiy1 = _mm_add_ps(fiy1,ty);
2448 fiz1 = _mm_add_ps(fiz1,tz);
2450 fjx0 = _mm_add_ps(fjx0,tx);
2451 fjy0 = _mm_add_ps(fjy0,ty);
2452 fjz0 = _mm_add_ps(fjz0,tz);
2456 /**************************
2457 * CALCULATE INTERACTIONS *
2458 **************************/
2460 if (gmx_mm_any_lt(rsq11,rcutoff2))
2463 r11 = _mm_mul_ps(rsq11,rinv11);
2464 r11 = _mm_andnot_ps(dummy_mask,r11);
2466 /* EWALD ELECTROSTATICS */
2468 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2469 ewrt = _mm_mul_ps(r11,ewtabscale);
2470 ewitab = _mm_cvttps_epi32(ewrt);
2471 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2472 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2473 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2475 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2476 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
2478 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2482 fscal = _mm_and_ps(fscal,cutoff_mask);
2484 fscal = _mm_andnot_ps(dummy_mask,fscal);
2486 /* Calculate temporary vectorial force */
2487 tx = _mm_mul_ps(fscal,dx11);
2488 ty = _mm_mul_ps(fscal,dy11);
2489 tz = _mm_mul_ps(fscal,dz11);
2491 /* Update vectorial force */
2492 fix1 = _mm_add_ps(fix1,tx);
2493 fiy1 = _mm_add_ps(fiy1,ty);
2494 fiz1 = _mm_add_ps(fiz1,tz);
2496 fjx1 = _mm_add_ps(fjx1,tx);
2497 fjy1 = _mm_add_ps(fjy1,ty);
2498 fjz1 = _mm_add_ps(fjz1,tz);
2502 /**************************
2503 * CALCULATE INTERACTIONS *
2504 **************************/
2506 if (gmx_mm_any_lt(rsq12,rcutoff2))
2509 r12 = _mm_mul_ps(rsq12,rinv12);
2510 r12 = _mm_andnot_ps(dummy_mask,r12);
2512 /* EWALD ELECTROSTATICS */
2514 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2515 ewrt = _mm_mul_ps(r12,ewtabscale);
2516 ewitab = _mm_cvttps_epi32(ewrt);
2517 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2518 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2519 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2521 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2522 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
2524 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2528 fscal = _mm_and_ps(fscal,cutoff_mask);
2530 fscal = _mm_andnot_ps(dummy_mask,fscal);
2532 /* Calculate temporary vectorial force */
2533 tx = _mm_mul_ps(fscal,dx12);
2534 ty = _mm_mul_ps(fscal,dy12);
2535 tz = _mm_mul_ps(fscal,dz12);
2537 /* Update vectorial force */
2538 fix1 = _mm_add_ps(fix1,tx);
2539 fiy1 = _mm_add_ps(fiy1,ty);
2540 fiz1 = _mm_add_ps(fiz1,tz);
2542 fjx2 = _mm_add_ps(fjx2,tx);
2543 fjy2 = _mm_add_ps(fjy2,ty);
2544 fjz2 = _mm_add_ps(fjz2,tz);
2548 /**************************
2549 * CALCULATE INTERACTIONS *
2550 **************************/
2552 if (gmx_mm_any_lt(rsq20,rcutoff2))
2555 r20 = _mm_mul_ps(rsq20,rinv20);
2556 r20 = _mm_andnot_ps(dummy_mask,r20);
2558 /* EWALD ELECTROSTATICS */
2560 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2561 ewrt = _mm_mul_ps(r20,ewtabscale);
2562 ewitab = _mm_cvttps_epi32(ewrt);
2563 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2564 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2565 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2567 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2568 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
2570 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
2574 fscal = _mm_and_ps(fscal,cutoff_mask);
2576 fscal = _mm_andnot_ps(dummy_mask,fscal);
2578 /* Calculate temporary vectorial force */
2579 tx = _mm_mul_ps(fscal,dx20);
2580 ty = _mm_mul_ps(fscal,dy20);
2581 tz = _mm_mul_ps(fscal,dz20);
2583 /* Update vectorial force */
2584 fix2 = _mm_add_ps(fix2,tx);
2585 fiy2 = _mm_add_ps(fiy2,ty);
2586 fiz2 = _mm_add_ps(fiz2,tz);
2588 fjx0 = _mm_add_ps(fjx0,tx);
2589 fjy0 = _mm_add_ps(fjy0,ty);
2590 fjz0 = _mm_add_ps(fjz0,tz);
2594 /**************************
2595 * CALCULATE INTERACTIONS *
2596 **************************/
2598 if (gmx_mm_any_lt(rsq21,rcutoff2))
2601 r21 = _mm_mul_ps(rsq21,rinv21);
2602 r21 = _mm_andnot_ps(dummy_mask,r21);
2604 /* EWALD ELECTROSTATICS */
2606 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2607 ewrt = _mm_mul_ps(r21,ewtabscale);
2608 ewitab = _mm_cvttps_epi32(ewrt);
2609 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2610 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2611 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2613 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2614 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2616 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2620 fscal = _mm_and_ps(fscal,cutoff_mask);
2622 fscal = _mm_andnot_ps(dummy_mask,fscal);
2624 /* Calculate temporary vectorial force */
2625 tx = _mm_mul_ps(fscal,dx21);
2626 ty = _mm_mul_ps(fscal,dy21);
2627 tz = _mm_mul_ps(fscal,dz21);
2629 /* Update vectorial force */
2630 fix2 = _mm_add_ps(fix2,tx);
2631 fiy2 = _mm_add_ps(fiy2,ty);
2632 fiz2 = _mm_add_ps(fiz2,tz);
2634 fjx1 = _mm_add_ps(fjx1,tx);
2635 fjy1 = _mm_add_ps(fjy1,ty);
2636 fjz1 = _mm_add_ps(fjz1,tz);
2640 /**************************
2641 * CALCULATE INTERACTIONS *
2642 **************************/
2644 if (gmx_mm_any_lt(rsq22,rcutoff2))
2647 r22 = _mm_mul_ps(rsq22,rinv22);
2648 r22 = _mm_andnot_ps(dummy_mask,r22);
2650 /* EWALD ELECTROSTATICS */
2652 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2653 ewrt = _mm_mul_ps(r22,ewtabscale);
2654 ewitab = _mm_cvttps_epi32(ewrt);
2655 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2656 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2657 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2659 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2660 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2662 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2666 fscal = _mm_and_ps(fscal,cutoff_mask);
2668 fscal = _mm_andnot_ps(dummy_mask,fscal);
2670 /* Calculate temporary vectorial force */
2671 tx = _mm_mul_ps(fscal,dx22);
2672 ty = _mm_mul_ps(fscal,dy22);
2673 tz = _mm_mul_ps(fscal,dz22);
2675 /* Update vectorial force */
2676 fix2 = _mm_add_ps(fix2,tx);
2677 fiy2 = _mm_add_ps(fiy2,ty);
2678 fiz2 = _mm_add_ps(fiz2,tz);
2680 fjx2 = _mm_add_ps(fjx2,tx);
2681 fjy2 = _mm_add_ps(fjy2,ty);
2682 fjz2 = _mm_add_ps(fjz2,tz);
2686 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2687 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2688 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2689 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2691 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2692 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2694 /* Inner loop uses 383 flops */
2697 /* End of innermost loop */
2699 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2700 f+i_coord_offset,fshift+i_shift_offset);
2702 /* Increment number of inner iterations */
2703 inneriter += j_index_end - j_index_start;
2705 /* Outer loop uses 18 flops */
2708 /* Increment number of outer iterations */
2711 /* Update outer/inner flops */
2713 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*383);