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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/gmxlib/nrnb.h"
47 #include "kernelutil_x86_sse4_1_single.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW3W3_VF_sse4_1_single
51 * Electrostatics interaction: Ewald
52 * VdW interaction: None
53 * Geometry: Water3-Water3
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEwSh_VdwNone_GeomW3W3_VF_sse4_1_single
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
73 int jnrA,jnrB,jnrC,jnrD;
74 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
75 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
81 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
89 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
91 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
92 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
93 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
94 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
96 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
97 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
99 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
100 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
101 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
102 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
103 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
106 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
108 __m128 dummy_mask,cutoff_mask;
109 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
110 __m128 one = _mm_set1_ps(1.0);
111 __m128 two = _mm_set1_ps(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm_set1_ps(fr->ic->epsfac);
124 charge = mdatoms->chargeA;
126 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
127 ewtab = fr->ic->tabq_coul_FDV0;
128 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
129 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
134 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
135 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
137 jq0 = _mm_set1_ps(charge[inr+0]);
138 jq1 = _mm_set1_ps(charge[inr+1]);
139 jq2 = _mm_set1_ps(charge[inr+2]);
140 qq00 = _mm_mul_ps(iq0,jq0);
141 qq01 = _mm_mul_ps(iq0,jq1);
142 qq02 = _mm_mul_ps(iq0,jq2);
143 qq10 = _mm_mul_ps(iq1,jq0);
144 qq11 = _mm_mul_ps(iq1,jq1);
145 qq12 = _mm_mul_ps(iq1,jq2);
146 qq20 = _mm_mul_ps(iq2,jq0);
147 qq21 = _mm_mul_ps(iq2,jq1);
148 qq22 = _mm_mul_ps(iq2,jq2);
150 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
151 rcutoff_scalar = fr->ic->rcoulomb;
152 rcutoff = _mm_set1_ps(rcutoff_scalar);
153 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
155 /* Avoid stupid compiler warnings */
156 jnrA = jnrB = jnrC = jnrD = 0;
165 for(iidx=0;iidx<4*DIM;iidx++)
170 /* Start outer loop over neighborlists */
171 for(iidx=0; iidx<nri; iidx++)
173 /* Load shift vector for this list */
174 i_shift_offset = DIM*shiftidx[iidx];
176 /* Load limits for loop over neighbors */
177 j_index_start = jindex[iidx];
178 j_index_end = jindex[iidx+1];
180 /* Get outer coordinate index */
182 i_coord_offset = DIM*inr;
184 /* Load i particle coords and add shift vector */
185 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
186 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
188 fix0 = _mm_setzero_ps();
189 fiy0 = _mm_setzero_ps();
190 fiz0 = _mm_setzero_ps();
191 fix1 = _mm_setzero_ps();
192 fiy1 = _mm_setzero_ps();
193 fiz1 = _mm_setzero_ps();
194 fix2 = _mm_setzero_ps();
195 fiy2 = _mm_setzero_ps();
196 fiz2 = _mm_setzero_ps();
198 /* Reset potential sums */
199 velecsum = _mm_setzero_ps();
201 /* Start inner kernel loop */
202 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
205 /* Get j neighbor index, and coordinate index */
210 j_coord_offsetA = DIM*jnrA;
211 j_coord_offsetB = DIM*jnrB;
212 j_coord_offsetC = DIM*jnrC;
213 j_coord_offsetD = DIM*jnrD;
215 /* load j atom coordinates */
216 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
217 x+j_coord_offsetC,x+j_coord_offsetD,
218 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
220 /* Calculate displacement vector */
221 dx00 = _mm_sub_ps(ix0,jx0);
222 dy00 = _mm_sub_ps(iy0,jy0);
223 dz00 = _mm_sub_ps(iz0,jz0);
224 dx01 = _mm_sub_ps(ix0,jx1);
225 dy01 = _mm_sub_ps(iy0,jy1);
226 dz01 = _mm_sub_ps(iz0,jz1);
227 dx02 = _mm_sub_ps(ix0,jx2);
228 dy02 = _mm_sub_ps(iy0,jy2);
229 dz02 = _mm_sub_ps(iz0,jz2);
230 dx10 = _mm_sub_ps(ix1,jx0);
231 dy10 = _mm_sub_ps(iy1,jy0);
232 dz10 = _mm_sub_ps(iz1,jz0);
233 dx11 = _mm_sub_ps(ix1,jx1);
234 dy11 = _mm_sub_ps(iy1,jy1);
235 dz11 = _mm_sub_ps(iz1,jz1);
236 dx12 = _mm_sub_ps(ix1,jx2);
237 dy12 = _mm_sub_ps(iy1,jy2);
238 dz12 = _mm_sub_ps(iz1,jz2);
239 dx20 = _mm_sub_ps(ix2,jx0);
240 dy20 = _mm_sub_ps(iy2,jy0);
241 dz20 = _mm_sub_ps(iz2,jz0);
242 dx21 = _mm_sub_ps(ix2,jx1);
243 dy21 = _mm_sub_ps(iy2,jy1);
244 dz21 = _mm_sub_ps(iz2,jz1);
245 dx22 = _mm_sub_ps(ix2,jx2);
246 dy22 = _mm_sub_ps(iy2,jy2);
247 dz22 = _mm_sub_ps(iz2,jz2);
249 /* Calculate squared distance and things based on it */
250 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
251 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
252 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
253 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
254 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
255 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
256 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
257 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
258 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
260 rinv00 = sse41_invsqrt_f(rsq00);
261 rinv01 = sse41_invsqrt_f(rsq01);
262 rinv02 = sse41_invsqrt_f(rsq02);
263 rinv10 = sse41_invsqrt_f(rsq10);
264 rinv11 = sse41_invsqrt_f(rsq11);
265 rinv12 = sse41_invsqrt_f(rsq12);
266 rinv20 = sse41_invsqrt_f(rsq20);
267 rinv21 = sse41_invsqrt_f(rsq21);
268 rinv22 = sse41_invsqrt_f(rsq22);
270 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
271 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
272 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
273 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
274 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
275 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
276 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
277 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
278 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
280 fjx0 = _mm_setzero_ps();
281 fjy0 = _mm_setzero_ps();
282 fjz0 = _mm_setzero_ps();
283 fjx1 = _mm_setzero_ps();
284 fjy1 = _mm_setzero_ps();
285 fjz1 = _mm_setzero_ps();
286 fjx2 = _mm_setzero_ps();
287 fjy2 = _mm_setzero_ps();
288 fjz2 = _mm_setzero_ps();
290 /**************************
291 * CALCULATE INTERACTIONS *
292 **************************/
294 if (gmx_mm_any_lt(rsq00,rcutoff2))
297 r00 = _mm_mul_ps(rsq00,rinv00);
299 /* EWALD ELECTROSTATICS */
301 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
302 ewrt = _mm_mul_ps(r00,ewtabscale);
303 ewitab = _mm_cvttps_epi32(ewrt);
304 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
305 ewitab = _mm_slli_epi32(ewitab,2);
306 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
307 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
308 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
309 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
310 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
311 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
312 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
313 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
314 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
316 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
318 /* Update potential sum for this i atom from the interaction with this j atom. */
319 velec = _mm_and_ps(velec,cutoff_mask);
320 velecsum = _mm_add_ps(velecsum,velec);
324 fscal = _mm_and_ps(fscal,cutoff_mask);
326 /* Calculate temporary vectorial force */
327 tx = _mm_mul_ps(fscal,dx00);
328 ty = _mm_mul_ps(fscal,dy00);
329 tz = _mm_mul_ps(fscal,dz00);
331 /* Update vectorial force */
332 fix0 = _mm_add_ps(fix0,tx);
333 fiy0 = _mm_add_ps(fiy0,ty);
334 fiz0 = _mm_add_ps(fiz0,tz);
336 fjx0 = _mm_add_ps(fjx0,tx);
337 fjy0 = _mm_add_ps(fjy0,ty);
338 fjz0 = _mm_add_ps(fjz0,tz);
342 /**************************
343 * CALCULATE INTERACTIONS *
344 **************************/
346 if (gmx_mm_any_lt(rsq01,rcutoff2))
349 r01 = _mm_mul_ps(rsq01,rinv01);
351 /* EWALD ELECTROSTATICS */
353 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
354 ewrt = _mm_mul_ps(r01,ewtabscale);
355 ewitab = _mm_cvttps_epi32(ewrt);
356 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
357 ewitab = _mm_slli_epi32(ewitab,2);
358 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
359 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
360 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
361 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
362 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
363 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
364 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
365 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_sub_ps(rinv01,sh_ewald),velec));
366 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
368 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
370 /* Update potential sum for this i atom from the interaction with this j atom. */
371 velec = _mm_and_ps(velec,cutoff_mask);
372 velecsum = _mm_add_ps(velecsum,velec);
376 fscal = _mm_and_ps(fscal,cutoff_mask);
378 /* Calculate temporary vectorial force */
379 tx = _mm_mul_ps(fscal,dx01);
380 ty = _mm_mul_ps(fscal,dy01);
381 tz = _mm_mul_ps(fscal,dz01);
383 /* Update vectorial force */
384 fix0 = _mm_add_ps(fix0,tx);
385 fiy0 = _mm_add_ps(fiy0,ty);
386 fiz0 = _mm_add_ps(fiz0,tz);
388 fjx1 = _mm_add_ps(fjx1,tx);
389 fjy1 = _mm_add_ps(fjy1,ty);
390 fjz1 = _mm_add_ps(fjz1,tz);
394 /**************************
395 * CALCULATE INTERACTIONS *
396 **************************/
398 if (gmx_mm_any_lt(rsq02,rcutoff2))
401 r02 = _mm_mul_ps(rsq02,rinv02);
403 /* EWALD ELECTROSTATICS */
405 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
406 ewrt = _mm_mul_ps(r02,ewtabscale);
407 ewitab = _mm_cvttps_epi32(ewrt);
408 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
409 ewitab = _mm_slli_epi32(ewitab,2);
410 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
411 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
412 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
413 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
414 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
415 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
416 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
417 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_sub_ps(rinv02,sh_ewald),velec));
418 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
420 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
422 /* Update potential sum for this i atom from the interaction with this j atom. */
423 velec = _mm_and_ps(velec,cutoff_mask);
424 velecsum = _mm_add_ps(velecsum,velec);
428 fscal = _mm_and_ps(fscal,cutoff_mask);
430 /* Calculate temporary vectorial force */
431 tx = _mm_mul_ps(fscal,dx02);
432 ty = _mm_mul_ps(fscal,dy02);
433 tz = _mm_mul_ps(fscal,dz02);
435 /* Update vectorial force */
436 fix0 = _mm_add_ps(fix0,tx);
437 fiy0 = _mm_add_ps(fiy0,ty);
438 fiz0 = _mm_add_ps(fiz0,tz);
440 fjx2 = _mm_add_ps(fjx2,tx);
441 fjy2 = _mm_add_ps(fjy2,ty);
442 fjz2 = _mm_add_ps(fjz2,tz);
446 /**************************
447 * CALCULATE INTERACTIONS *
448 **************************/
450 if (gmx_mm_any_lt(rsq10,rcutoff2))
453 r10 = _mm_mul_ps(rsq10,rinv10);
455 /* EWALD ELECTROSTATICS */
457 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
458 ewrt = _mm_mul_ps(r10,ewtabscale);
459 ewitab = _mm_cvttps_epi32(ewrt);
460 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
461 ewitab = _mm_slli_epi32(ewitab,2);
462 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
463 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
464 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
465 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
466 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
467 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
468 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
469 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
470 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
472 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
474 /* Update potential sum for this i atom from the interaction with this j atom. */
475 velec = _mm_and_ps(velec,cutoff_mask);
476 velecsum = _mm_add_ps(velecsum,velec);
480 fscal = _mm_and_ps(fscal,cutoff_mask);
482 /* Calculate temporary vectorial force */
483 tx = _mm_mul_ps(fscal,dx10);
484 ty = _mm_mul_ps(fscal,dy10);
485 tz = _mm_mul_ps(fscal,dz10);
487 /* Update vectorial force */
488 fix1 = _mm_add_ps(fix1,tx);
489 fiy1 = _mm_add_ps(fiy1,ty);
490 fiz1 = _mm_add_ps(fiz1,tz);
492 fjx0 = _mm_add_ps(fjx0,tx);
493 fjy0 = _mm_add_ps(fjy0,ty);
494 fjz0 = _mm_add_ps(fjz0,tz);
498 /**************************
499 * CALCULATE INTERACTIONS *
500 **************************/
502 if (gmx_mm_any_lt(rsq11,rcutoff2))
505 r11 = _mm_mul_ps(rsq11,rinv11);
507 /* EWALD ELECTROSTATICS */
509 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
510 ewrt = _mm_mul_ps(r11,ewtabscale);
511 ewitab = _mm_cvttps_epi32(ewrt);
512 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
513 ewitab = _mm_slli_epi32(ewitab,2);
514 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
515 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
516 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
517 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
518 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
519 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
520 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
521 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec));
522 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
524 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
526 /* Update potential sum for this i atom from the interaction with this j atom. */
527 velec = _mm_and_ps(velec,cutoff_mask);
528 velecsum = _mm_add_ps(velecsum,velec);
532 fscal = _mm_and_ps(fscal,cutoff_mask);
534 /* Calculate temporary vectorial force */
535 tx = _mm_mul_ps(fscal,dx11);
536 ty = _mm_mul_ps(fscal,dy11);
537 tz = _mm_mul_ps(fscal,dz11);
539 /* Update vectorial force */
540 fix1 = _mm_add_ps(fix1,tx);
541 fiy1 = _mm_add_ps(fiy1,ty);
542 fiz1 = _mm_add_ps(fiz1,tz);
544 fjx1 = _mm_add_ps(fjx1,tx);
545 fjy1 = _mm_add_ps(fjy1,ty);
546 fjz1 = _mm_add_ps(fjz1,tz);
550 /**************************
551 * CALCULATE INTERACTIONS *
552 **************************/
554 if (gmx_mm_any_lt(rsq12,rcutoff2))
557 r12 = _mm_mul_ps(rsq12,rinv12);
559 /* EWALD ELECTROSTATICS */
561 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
562 ewrt = _mm_mul_ps(r12,ewtabscale);
563 ewitab = _mm_cvttps_epi32(ewrt);
564 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
565 ewitab = _mm_slli_epi32(ewitab,2);
566 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
567 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
568 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
569 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
570 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
571 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
572 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
573 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec));
574 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
576 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
578 /* Update potential sum for this i atom from the interaction with this j atom. */
579 velec = _mm_and_ps(velec,cutoff_mask);
580 velecsum = _mm_add_ps(velecsum,velec);
584 fscal = _mm_and_ps(fscal,cutoff_mask);
586 /* Calculate temporary vectorial force */
587 tx = _mm_mul_ps(fscal,dx12);
588 ty = _mm_mul_ps(fscal,dy12);
589 tz = _mm_mul_ps(fscal,dz12);
591 /* Update vectorial force */
592 fix1 = _mm_add_ps(fix1,tx);
593 fiy1 = _mm_add_ps(fiy1,ty);
594 fiz1 = _mm_add_ps(fiz1,tz);
596 fjx2 = _mm_add_ps(fjx2,tx);
597 fjy2 = _mm_add_ps(fjy2,ty);
598 fjz2 = _mm_add_ps(fjz2,tz);
602 /**************************
603 * CALCULATE INTERACTIONS *
604 **************************/
606 if (gmx_mm_any_lt(rsq20,rcutoff2))
609 r20 = _mm_mul_ps(rsq20,rinv20);
611 /* EWALD ELECTROSTATICS */
613 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
614 ewrt = _mm_mul_ps(r20,ewtabscale);
615 ewitab = _mm_cvttps_epi32(ewrt);
616 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
617 ewitab = _mm_slli_epi32(ewitab,2);
618 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
619 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
620 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
621 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
622 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
623 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
624 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
625 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
626 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
628 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
630 /* Update potential sum for this i atom from the interaction with this j atom. */
631 velec = _mm_and_ps(velec,cutoff_mask);
632 velecsum = _mm_add_ps(velecsum,velec);
636 fscal = _mm_and_ps(fscal,cutoff_mask);
638 /* Calculate temporary vectorial force */
639 tx = _mm_mul_ps(fscal,dx20);
640 ty = _mm_mul_ps(fscal,dy20);
641 tz = _mm_mul_ps(fscal,dz20);
643 /* Update vectorial force */
644 fix2 = _mm_add_ps(fix2,tx);
645 fiy2 = _mm_add_ps(fiy2,ty);
646 fiz2 = _mm_add_ps(fiz2,tz);
648 fjx0 = _mm_add_ps(fjx0,tx);
649 fjy0 = _mm_add_ps(fjy0,ty);
650 fjz0 = _mm_add_ps(fjz0,tz);
654 /**************************
655 * CALCULATE INTERACTIONS *
656 **************************/
658 if (gmx_mm_any_lt(rsq21,rcutoff2))
661 r21 = _mm_mul_ps(rsq21,rinv21);
663 /* EWALD ELECTROSTATICS */
665 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
666 ewrt = _mm_mul_ps(r21,ewtabscale);
667 ewitab = _mm_cvttps_epi32(ewrt);
668 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
669 ewitab = _mm_slli_epi32(ewitab,2);
670 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
671 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
672 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
673 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
674 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
675 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
676 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
677 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec));
678 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
680 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
682 /* Update potential sum for this i atom from the interaction with this j atom. */
683 velec = _mm_and_ps(velec,cutoff_mask);
684 velecsum = _mm_add_ps(velecsum,velec);
688 fscal = _mm_and_ps(fscal,cutoff_mask);
690 /* Calculate temporary vectorial force */
691 tx = _mm_mul_ps(fscal,dx21);
692 ty = _mm_mul_ps(fscal,dy21);
693 tz = _mm_mul_ps(fscal,dz21);
695 /* Update vectorial force */
696 fix2 = _mm_add_ps(fix2,tx);
697 fiy2 = _mm_add_ps(fiy2,ty);
698 fiz2 = _mm_add_ps(fiz2,tz);
700 fjx1 = _mm_add_ps(fjx1,tx);
701 fjy1 = _mm_add_ps(fjy1,ty);
702 fjz1 = _mm_add_ps(fjz1,tz);
706 /**************************
707 * CALCULATE INTERACTIONS *
708 **************************/
710 if (gmx_mm_any_lt(rsq22,rcutoff2))
713 r22 = _mm_mul_ps(rsq22,rinv22);
715 /* EWALD ELECTROSTATICS */
717 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
718 ewrt = _mm_mul_ps(r22,ewtabscale);
719 ewitab = _mm_cvttps_epi32(ewrt);
720 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
721 ewitab = _mm_slli_epi32(ewitab,2);
722 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
723 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
724 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
725 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
726 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
727 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
728 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
729 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec));
730 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
732 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
734 /* Update potential sum for this i atom from the interaction with this j atom. */
735 velec = _mm_and_ps(velec,cutoff_mask);
736 velecsum = _mm_add_ps(velecsum,velec);
740 fscal = _mm_and_ps(fscal,cutoff_mask);
742 /* Calculate temporary vectorial force */
743 tx = _mm_mul_ps(fscal,dx22);
744 ty = _mm_mul_ps(fscal,dy22);
745 tz = _mm_mul_ps(fscal,dz22);
747 /* Update vectorial force */
748 fix2 = _mm_add_ps(fix2,tx);
749 fiy2 = _mm_add_ps(fiy2,ty);
750 fiz2 = _mm_add_ps(fiz2,tz);
752 fjx2 = _mm_add_ps(fjx2,tx);
753 fjy2 = _mm_add_ps(fjy2,ty);
754 fjz2 = _mm_add_ps(fjz2,tz);
758 fjptrA = f+j_coord_offsetA;
759 fjptrB = f+j_coord_offsetB;
760 fjptrC = f+j_coord_offsetC;
761 fjptrD = f+j_coord_offsetD;
763 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
764 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
766 /* Inner loop uses 414 flops */
772 /* Get j neighbor index, and coordinate index */
773 jnrlistA = jjnr[jidx];
774 jnrlistB = jjnr[jidx+1];
775 jnrlistC = jjnr[jidx+2];
776 jnrlistD = jjnr[jidx+3];
777 /* Sign of each element will be negative for non-real atoms.
778 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
779 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
781 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
782 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
783 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
784 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
785 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
786 j_coord_offsetA = DIM*jnrA;
787 j_coord_offsetB = DIM*jnrB;
788 j_coord_offsetC = DIM*jnrC;
789 j_coord_offsetD = DIM*jnrD;
791 /* load j atom coordinates */
792 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
793 x+j_coord_offsetC,x+j_coord_offsetD,
794 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
796 /* Calculate displacement vector */
797 dx00 = _mm_sub_ps(ix0,jx0);
798 dy00 = _mm_sub_ps(iy0,jy0);
799 dz00 = _mm_sub_ps(iz0,jz0);
800 dx01 = _mm_sub_ps(ix0,jx1);
801 dy01 = _mm_sub_ps(iy0,jy1);
802 dz01 = _mm_sub_ps(iz0,jz1);
803 dx02 = _mm_sub_ps(ix0,jx2);
804 dy02 = _mm_sub_ps(iy0,jy2);
805 dz02 = _mm_sub_ps(iz0,jz2);
806 dx10 = _mm_sub_ps(ix1,jx0);
807 dy10 = _mm_sub_ps(iy1,jy0);
808 dz10 = _mm_sub_ps(iz1,jz0);
809 dx11 = _mm_sub_ps(ix1,jx1);
810 dy11 = _mm_sub_ps(iy1,jy1);
811 dz11 = _mm_sub_ps(iz1,jz1);
812 dx12 = _mm_sub_ps(ix1,jx2);
813 dy12 = _mm_sub_ps(iy1,jy2);
814 dz12 = _mm_sub_ps(iz1,jz2);
815 dx20 = _mm_sub_ps(ix2,jx0);
816 dy20 = _mm_sub_ps(iy2,jy0);
817 dz20 = _mm_sub_ps(iz2,jz0);
818 dx21 = _mm_sub_ps(ix2,jx1);
819 dy21 = _mm_sub_ps(iy2,jy1);
820 dz21 = _mm_sub_ps(iz2,jz1);
821 dx22 = _mm_sub_ps(ix2,jx2);
822 dy22 = _mm_sub_ps(iy2,jy2);
823 dz22 = _mm_sub_ps(iz2,jz2);
825 /* Calculate squared distance and things based on it */
826 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
827 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
828 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
829 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
830 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
831 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
832 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
833 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
834 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
836 rinv00 = sse41_invsqrt_f(rsq00);
837 rinv01 = sse41_invsqrt_f(rsq01);
838 rinv02 = sse41_invsqrt_f(rsq02);
839 rinv10 = sse41_invsqrt_f(rsq10);
840 rinv11 = sse41_invsqrt_f(rsq11);
841 rinv12 = sse41_invsqrt_f(rsq12);
842 rinv20 = sse41_invsqrt_f(rsq20);
843 rinv21 = sse41_invsqrt_f(rsq21);
844 rinv22 = sse41_invsqrt_f(rsq22);
846 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
847 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
848 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
849 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
850 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
851 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
852 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
853 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
854 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
856 fjx0 = _mm_setzero_ps();
857 fjy0 = _mm_setzero_ps();
858 fjz0 = _mm_setzero_ps();
859 fjx1 = _mm_setzero_ps();
860 fjy1 = _mm_setzero_ps();
861 fjz1 = _mm_setzero_ps();
862 fjx2 = _mm_setzero_ps();
863 fjy2 = _mm_setzero_ps();
864 fjz2 = _mm_setzero_ps();
866 /**************************
867 * CALCULATE INTERACTIONS *
868 **************************/
870 if (gmx_mm_any_lt(rsq00,rcutoff2))
873 r00 = _mm_mul_ps(rsq00,rinv00);
874 r00 = _mm_andnot_ps(dummy_mask,r00);
876 /* EWALD ELECTROSTATICS */
878 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
879 ewrt = _mm_mul_ps(r00,ewtabscale);
880 ewitab = _mm_cvttps_epi32(ewrt);
881 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
882 ewitab = _mm_slli_epi32(ewitab,2);
883 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
884 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
885 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
886 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
887 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
888 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
889 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
890 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
891 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
893 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
895 /* Update potential sum for this i atom from the interaction with this j atom. */
896 velec = _mm_and_ps(velec,cutoff_mask);
897 velec = _mm_andnot_ps(dummy_mask,velec);
898 velecsum = _mm_add_ps(velecsum,velec);
902 fscal = _mm_and_ps(fscal,cutoff_mask);
904 fscal = _mm_andnot_ps(dummy_mask,fscal);
906 /* Calculate temporary vectorial force */
907 tx = _mm_mul_ps(fscal,dx00);
908 ty = _mm_mul_ps(fscal,dy00);
909 tz = _mm_mul_ps(fscal,dz00);
911 /* Update vectorial force */
912 fix0 = _mm_add_ps(fix0,tx);
913 fiy0 = _mm_add_ps(fiy0,ty);
914 fiz0 = _mm_add_ps(fiz0,tz);
916 fjx0 = _mm_add_ps(fjx0,tx);
917 fjy0 = _mm_add_ps(fjy0,ty);
918 fjz0 = _mm_add_ps(fjz0,tz);
922 /**************************
923 * CALCULATE INTERACTIONS *
924 **************************/
926 if (gmx_mm_any_lt(rsq01,rcutoff2))
929 r01 = _mm_mul_ps(rsq01,rinv01);
930 r01 = _mm_andnot_ps(dummy_mask,r01);
932 /* EWALD ELECTROSTATICS */
934 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
935 ewrt = _mm_mul_ps(r01,ewtabscale);
936 ewitab = _mm_cvttps_epi32(ewrt);
937 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
938 ewitab = _mm_slli_epi32(ewitab,2);
939 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
940 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
941 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
942 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
943 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
944 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
945 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
946 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_sub_ps(rinv01,sh_ewald),velec));
947 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
949 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
951 /* Update potential sum for this i atom from the interaction with this j atom. */
952 velec = _mm_and_ps(velec,cutoff_mask);
953 velec = _mm_andnot_ps(dummy_mask,velec);
954 velecsum = _mm_add_ps(velecsum,velec);
958 fscal = _mm_and_ps(fscal,cutoff_mask);
960 fscal = _mm_andnot_ps(dummy_mask,fscal);
962 /* Calculate temporary vectorial force */
963 tx = _mm_mul_ps(fscal,dx01);
964 ty = _mm_mul_ps(fscal,dy01);
965 tz = _mm_mul_ps(fscal,dz01);
967 /* Update vectorial force */
968 fix0 = _mm_add_ps(fix0,tx);
969 fiy0 = _mm_add_ps(fiy0,ty);
970 fiz0 = _mm_add_ps(fiz0,tz);
972 fjx1 = _mm_add_ps(fjx1,tx);
973 fjy1 = _mm_add_ps(fjy1,ty);
974 fjz1 = _mm_add_ps(fjz1,tz);
978 /**************************
979 * CALCULATE INTERACTIONS *
980 **************************/
982 if (gmx_mm_any_lt(rsq02,rcutoff2))
985 r02 = _mm_mul_ps(rsq02,rinv02);
986 r02 = _mm_andnot_ps(dummy_mask,r02);
988 /* EWALD ELECTROSTATICS */
990 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
991 ewrt = _mm_mul_ps(r02,ewtabscale);
992 ewitab = _mm_cvttps_epi32(ewrt);
993 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
994 ewitab = _mm_slli_epi32(ewitab,2);
995 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
996 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
997 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
998 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
999 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1000 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1001 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1002 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_sub_ps(rinv02,sh_ewald),velec));
1003 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
1005 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1007 /* Update potential sum for this i atom from the interaction with this j atom. */
1008 velec = _mm_and_ps(velec,cutoff_mask);
1009 velec = _mm_andnot_ps(dummy_mask,velec);
1010 velecsum = _mm_add_ps(velecsum,velec);
1014 fscal = _mm_and_ps(fscal,cutoff_mask);
1016 fscal = _mm_andnot_ps(dummy_mask,fscal);
1018 /* Calculate temporary vectorial force */
1019 tx = _mm_mul_ps(fscal,dx02);
1020 ty = _mm_mul_ps(fscal,dy02);
1021 tz = _mm_mul_ps(fscal,dz02);
1023 /* Update vectorial force */
1024 fix0 = _mm_add_ps(fix0,tx);
1025 fiy0 = _mm_add_ps(fiy0,ty);
1026 fiz0 = _mm_add_ps(fiz0,tz);
1028 fjx2 = _mm_add_ps(fjx2,tx);
1029 fjy2 = _mm_add_ps(fjy2,ty);
1030 fjz2 = _mm_add_ps(fjz2,tz);
1034 /**************************
1035 * CALCULATE INTERACTIONS *
1036 **************************/
1038 if (gmx_mm_any_lt(rsq10,rcutoff2))
1041 r10 = _mm_mul_ps(rsq10,rinv10);
1042 r10 = _mm_andnot_ps(dummy_mask,r10);
1044 /* EWALD ELECTROSTATICS */
1046 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1047 ewrt = _mm_mul_ps(r10,ewtabscale);
1048 ewitab = _mm_cvttps_epi32(ewrt);
1049 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1050 ewitab = _mm_slli_epi32(ewitab,2);
1051 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1052 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1053 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1054 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1055 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1056 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1057 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1058 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
1059 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1061 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1063 /* Update potential sum for this i atom from the interaction with this j atom. */
1064 velec = _mm_and_ps(velec,cutoff_mask);
1065 velec = _mm_andnot_ps(dummy_mask,velec);
1066 velecsum = _mm_add_ps(velecsum,velec);
1070 fscal = _mm_and_ps(fscal,cutoff_mask);
1072 fscal = _mm_andnot_ps(dummy_mask,fscal);
1074 /* Calculate temporary vectorial force */
1075 tx = _mm_mul_ps(fscal,dx10);
1076 ty = _mm_mul_ps(fscal,dy10);
1077 tz = _mm_mul_ps(fscal,dz10);
1079 /* Update vectorial force */
1080 fix1 = _mm_add_ps(fix1,tx);
1081 fiy1 = _mm_add_ps(fiy1,ty);
1082 fiz1 = _mm_add_ps(fiz1,tz);
1084 fjx0 = _mm_add_ps(fjx0,tx);
1085 fjy0 = _mm_add_ps(fjy0,ty);
1086 fjz0 = _mm_add_ps(fjz0,tz);
1090 /**************************
1091 * CALCULATE INTERACTIONS *
1092 **************************/
1094 if (gmx_mm_any_lt(rsq11,rcutoff2))
1097 r11 = _mm_mul_ps(rsq11,rinv11);
1098 r11 = _mm_andnot_ps(dummy_mask,r11);
1100 /* EWALD ELECTROSTATICS */
1102 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1103 ewrt = _mm_mul_ps(r11,ewtabscale);
1104 ewitab = _mm_cvttps_epi32(ewrt);
1105 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1106 ewitab = _mm_slli_epi32(ewitab,2);
1107 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1108 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1109 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1110 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1111 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1112 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1113 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1114 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec));
1115 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1117 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1119 /* Update potential sum for this i atom from the interaction with this j atom. */
1120 velec = _mm_and_ps(velec,cutoff_mask);
1121 velec = _mm_andnot_ps(dummy_mask,velec);
1122 velecsum = _mm_add_ps(velecsum,velec);
1126 fscal = _mm_and_ps(fscal,cutoff_mask);
1128 fscal = _mm_andnot_ps(dummy_mask,fscal);
1130 /* Calculate temporary vectorial force */
1131 tx = _mm_mul_ps(fscal,dx11);
1132 ty = _mm_mul_ps(fscal,dy11);
1133 tz = _mm_mul_ps(fscal,dz11);
1135 /* Update vectorial force */
1136 fix1 = _mm_add_ps(fix1,tx);
1137 fiy1 = _mm_add_ps(fiy1,ty);
1138 fiz1 = _mm_add_ps(fiz1,tz);
1140 fjx1 = _mm_add_ps(fjx1,tx);
1141 fjy1 = _mm_add_ps(fjy1,ty);
1142 fjz1 = _mm_add_ps(fjz1,tz);
1146 /**************************
1147 * CALCULATE INTERACTIONS *
1148 **************************/
1150 if (gmx_mm_any_lt(rsq12,rcutoff2))
1153 r12 = _mm_mul_ps(rsq12,rinv12);
1154 r12 = _mm_andnot_ps(dummy_mask,r12);
1156 /* EWALD ELECTROSTATICS */
1158 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1159 ewrt = _mm_mul_ps(r12,ewtabscale);
1160 ewitab = _mm_cvttps_epi32(ewrt);
1161 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1162 ewitab = _mm_slli_epi32(ewitab,2);
1163 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1164 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1165 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1166 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1167 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1168 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1169 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1170 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec));
1171 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1173 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1175 /* Update potential sum for this i atom from the interaction with this j atom. */
1176 velec = _mm_and_ps(velec,cutoff_mask);
1177 velec = _mm_andnot_ps(dummy_mask,velec);
1178 velecsum = _mm_add_ps(velecsum,velec);
1182 fscal = _mm_and_ps(fscal,cutoff_mask);
1184 fscal = _mm_andnot_ps(dummy_mask,fscal);
1186 /* Calculate temporary vectorial force */
1187 tx = _mm_mul_ps(fscal,dx12);
1188 ty = _mm_mul_ps(fscal,dy12);
1189 tz = _mm_mul_ps(fscal,dz12);
1191 /* Update vectorial force */
1192 fix1 = _mm_add_ps(fix1,tx);
1193 fiy1 = _mm_add_ps(fiy1,ty);
1194 fiz1 = _mm_add_ps(fiz1,tz);
1196 fjx2 = _mm_add_ps(fjx2,tx);
1197 fjy2 = _mm_add_ps(fjy2,ty);
1198 fjz2 = _mm_add_ps(fjz2,tz);
1202 /**************************
1203 * CALCULATE INTERACTIONS *
1204 **************************/
1206 if (gmx_mm_any_lt(rsq20,rcutoff2))
1209 r20 = _mm_mul_ps(rsq20,rinv20);
1210 r20 = _mm_andnot_ps(dummy_mask,r20);
1212 /* EWALD ELECTROSTATICS */
1214 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1215 ewrt = _mm_mul_ps(r20,ewtabscale);
1216 ewitab = _mm_cvttps_epi32(ewrt);
1217 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1218 ewitab = _mm_slli_epi32(ewitab,2);
1219 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1220 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1221 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1222 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1223 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1224 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1225 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1226 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
1227 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1229 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1231 /* Update potential sum for this i atom from the interaction with this j atom. */
1232 velec = _mm_and_ps(velec,cutoff_mask);
1233 velec = _mm_andnot_ps(dummy_mask,velec);
1234 velecsum = _mm_add_ps(velecsum,velec);
1238 fscal = _mm_and_ps(fscal,cutoff_mask);
1240 fscal = _mm_andnot_ps(dummy_mask,fscal);
1242 /* Calculate temporary vectorial force */
1243 tx = _mm_mul_ps(fscal,dx20);
1244 ty = _mm_mul_ps(fscal,dy20);
1245 tz = _mm_mul_ps(fscal,dz20);
1247 /* Update vectorial force */
1248 fix2 = _mm_add_ps(fix2,tx);
1249 fiy2 = _mm_add_ps(fiy2,ty);
1250 fiz2 = _mm_add_ps(fiz2,tz);
1252 fjx0 = _mm_add_ps(fjx0,tx);
1253 fjy0 = _mm_add_ps(fjy0,ty);
1254 fjz0 = _mm_add_ps(fjz0,tz);
1258 /**************************
1259 * CALCULATE INTERACTIONS *
1260 **************************/
1262 if (gmx_mm_any_lt(rsq21,rcutoff2))
1265 r21 = _mm_mul_ps(rsq21,rinv21);
1266 r21 = _mm_andnot_ps(dummy_mask,r21);
1268 /* EWALD ELECTROSTATICS */
1270 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1271 ewrt = _mm_mul_ps(r21,ewtabscale);
1272 ewitab = _mm_cvttps_epi32(ewrt);
1273 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1274 ewitab = _mm_slli_epi32(ewitab,2);
1275 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1276 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1277 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1278 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1279 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1280 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1281 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1282 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec));
1283 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1285 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1287 /* Update potential sum for this i atom from the interaction with this j atom. */
1288 velec = _mm_and_ps(velec,cutoff_mask);
1289 velec = _mm_andnot_ps(dummy_mask,velec);
1290 velecsum = _mm_add_ps(velecsum,velec);
1294 fscal = _mm_and_ps(fscal,cutoff_mask);
1296 fscal = _mm_andnot_ps(dummy_mask,fscal);
1298 /* Calculate temporary vectorial force */
1299 tx = _mm_mul_ps(fscal,dx21);
1300 ty = _mm_mul_ps(fscal,dy21);
1301 tz = _mm_mul_ps(fscal,dz21);
1303 /* Update vectorial force */
1304 fix2 = _mm_add_ps(fix2,tx);
1305 fiy2 = _mm_add_ps(fiy2,ty);
1306 fiz2 = _mm_add_ps(fiz2,tz);
1308 fjx1 = _mm_add_ps(fjx1,tx);
1309 fjy1 = _mm_add_ps(fjy1,ty);
1310 fjz1 = _mm_add_ps(fjz1,tz);
1314 /**************************
1315 * CALCULATE INTERACTIONS *
1316 **************************/
1318 if (gmx_mm_any_lt(rsq22,rcutoff2))
1321 r22 = _mm_mul_ps(rsq22,rinv22);
1322 r22 = _mm_andnot_ps(dummy_mask,r22);
1324 /* EWALD ELECTROSTATICS */
1326 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1327 ewrt = _mm_mul_ps(r22,ewtabscale);
1328 ewitab = _mm_cvttps_epi32(ewrt);
1329 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1330 ewitab = _mm_slli_epi32(ewitab,2);
1331 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1332 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1333 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1334 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1335 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1336 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1337 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1338 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec));
1339 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1341 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1343 /* Update potential sum for this i atom from the interaction with this j atom. */
1344 velec = _mm_and_ps(velec,cutoff_mask);
1345 velec = _mm_andnot_ps(dummy_mask,velec);
1346 velecsum = _mm_add_ps(velecsum,velec);
1350 fscal = _mm_and_ps(fscal,cutoff_mask);
1352 fscal = _mm_andnot_ps(dummy_mask,fscal);
1354 /* Calculate temporary vectorial force */
1355 tx = _mm_mul_ps(fscal,dx22);
1356 ty = _mm_mul_ps(fscal,dy22);
1357 tz = _mm_mul_ps(fscal,dz22);
1359 /* Update vectorial force */
1360 fix2 = _mm_add_ps(fix2,tx);
1361 fiy2 = _mm_add_ps(fiy2,ty);
1362 fiz2 = _mm_add_ps(fiz2,tz);
1364 fjx2 = _mm_add_ps(fjx2,tx);
1365 fjy2 = _mm_add_ps(fjy2,ty);
1366 fjz2 = _mm_add_ps(fjz2,tz);
1370 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1371 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1372 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1373 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1375 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1376 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1378 /* Inner loop uses 423 flops */
1381 /* End of innermost loop */
1383 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1384 f+i_coord_offset,fshift+i_shift_offset);
1387 /* Update potential energies */
1388 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1390 /* Increment number of inner iterations */
1391 inneriter += j_index_end - j_index_start;
1393 /* Outer loop uses 19 flops */
1396 /* Increment number of outer iterations */
1399 /* Update outer/inner flops */
1401 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*423);
1404 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW3W3_F_sse4_1_single
1405 * Electrostatics interaction: Ewald
1406 * VdW interaction: None
1407 * Geometry: Water3-Water3
1408 * Calculate force/pot: Force
1411 nb_kernel_ElecEwSh_VdwNone_GeomW3W3_F_sse4_1_single
1412 (t_nblist * gmx_restrict nlist,
1413 rvec * gmx_restrict xx,
1414 rvec * gmx_restrict ff,
1415 struct t_forcerec * gmx_restrict fr,
1416 t_mdatoms * gmx_restrict mdatoms,
1417 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1418 t_nrnb * gmx_restrict nrnb)
1420 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1421 * just 0 for non-waters.
1422 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1423 * jnr indices corresponding to data put in the four positions in the SIMD register.
1425 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1426 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1427 int jnrA,jnrB,jnrC,jnrD;
1428 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1429 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1430 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1431 real rcutoff_scalar;
1432 real *shiftvec,*fshift,*x,*f;
1433 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1434 real scratch[4*DIM];
1435 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1437 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1439 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1441 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1442 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1443 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1444 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1445 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1446 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1447 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1448 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1449 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1450 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1451 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1452 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1453 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1454 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1455 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1456 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1457 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1460 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1462 __m128 dummy_mask,cutoff_mask;
1463 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1464 __m128 one = _mm_set1_ps(1.0);
1465 __m128 two = _mm_set1_ps(2.0);
1471 jindex = nlist->jindex;
1473 shiftidx = nlist->shift;
1475 shiftvec = fr->shift_vec[0];
1476 fshift = fr->fshift[0];
1477 facel = _mm_set1_ps(fr->ic->epsfac);
1478 charge = mdatoms->chargeA;
1480 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1481 ewtab = fr->ic->tabq_coul_F;
1482 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1483 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1485 /* Setup water-specific parameters */
1486 inr = nlist->iinr[0];
1487 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1488 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1489 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1491 jq0 = _mm_set1_ps(charge[inr+0]);
1492 jq1 = _mm_set1_ps(charge[inr+1]);
1493 jq2 = _mm_set1_ps(charge[inr+2]);
1494 qq00 = _mm_mul_ps(iq0,jq0);
1495 qq01 = _mm_mul_ps(iq0,jq1);
1496 qq02 = _mm_mul_ps(iq0,jq2);
1497 qq10 = _mm_mul_ps(iq1,jq0);
1498 qq11 = _mm_mul_ps(iq1,jq1);
1499 qq12 = _mm_mul_ps(iq1,jq2);
1500 qq20 = _mm_mul_ps(iq2,jq0);
1501 qq21 = _mm_mul_ps(iq2,jq1);
1502 qq22 = _mm_mul_ps(iq2,jq2);
1504 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1505 rcutoff_scalar = fr->ic->rcoulomb;
1506 rcutoff = _mm_set1_ps(rcutoff_scalar);
1507 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1509 /* Avoid stupid compiler warnings */
1510 jnrA = jnrB = jnrC = jnrD = 0;
1511 j_coord_offsetA = 0;
1512 j_coord_offsetB = 0;
1513 j_coord_offsetC = 0;
1514 j_coord_offsetD = 0;
1519 for(iidx=0;iidx<4*DIM;iidx++)
1521 scratch[iidx] = 0.0;
1524 /* Start outer loop over neighborlists */
1525 for(iidx=0; iidx<nri; iidx++)
1527 /* Load shift vector for this list */
1528 i_shift_offset = DIM*shiftidx[iidx];
1530 /* Load limits for loop over neighbors */
1531 j_index_start = jindex[iidx];
1532 j_index_end = jindex[iidx+1];
1534 /* Get outer coordinate index */
1536 i_coord_offset = DIM*inr;
1538 /* Load i particle coords and add shift vector */
1539 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1540 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1542 fix0 = _mm_setzero_ps();
1543 fiy0 = _mm_setzero_ps();
1544 fiz0 = _mm_setzero_ps();
1545 fix1 = _mm_setzero_ps();
1546 fiy1 = _mm_setzero_ps();
1547 fiz1 = _mm_setzero_ps();
1548 fix2 = _mm_setzero_ps();
1549 fiy2 = _mm_setzero_ps();
1550 fiz2 = _mm_setzero_ps();
1552 /* Start inner kernel loop */
1553 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1556 /* Get j neighbor index, and coordinate index */
1558 jnrB = jjnr[jidx+1];
1559 jnrC = jjnr[jidx+2];
1560 jnrD = jjnr[jidx+3];
1561 j_coord_offsetA = DIM*jnrA;
1562 j_coord_offsetB = DIM*jnrB;
1563 j_coord_offsetC = DIM*jnrC;
1564 j_coord_offsetD = DIM*jnrD;
1566 /* load j atom coordinates */
1567 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1568 x+j_coord_offsetC,x+j_coord_offsetD,
1569 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1571 /* Calculate displacement vector */
1572 dx00 = _mm_sub_ps(ix0,jx0);
1573 dy00 = _mm_sub_ps(iy0,jy0);
1574 dz00 = _mm_sub_ps(iz0,jz0);
1575 dx01 = _mm_sub_ps(ix0,jx1);
1576 dy01 = _mm_sub_ps(iy0,jy1);
1577 dz01 = _mm_sub_ps(iz0,jz1);
1578 dx02 = _mm_sub_ps(ix0,jx2);
1579 dy02 = _mm_sub_ps(iy0,jy2);
1580 dz02 = _mm_sub_ps(iz0,jz2);
1581 dx10 = _mm_sub_ps(ix1,jx0);
1582 dy10 = _mm_sub_ps(iy1,jy0);
1583 dz10 = _mm_sub_ps(iz1,jz0);
1584 dx11 = _mm_sub_ps(ix1,jx1);
1585 dy11 = _mm_sub_ps(iy1,jy1);
1586 dz11 = _mm_sub_ps(iz1,jz1);
1587 dx12 = _mm_sub_ps(ix1,jx2);
1588 dy12 = _mm_sub_ps(iy1,jy2);
1589 dz12 = _mm_sub_ps(iz1,jz2);
1590 dx20 = _mm_sub_ps(ix2,jx0);
1591 dy20 = _mm_sub_ps(iy2,jy0);
1592 dz20 = _mm_sub_ps(iz2,jz0);
1593 dx21 = _mm_sub_ps(ix2,jx1);
1594 dy21 = _mm_sub_ps(iy2,jy1);
1595 dz21 = _mm_sub_ps(iz2,jz1);
1596 dx22 = _mm_sub_ps(ix2,jx2);
1597 dy22 = _mm_sub_ps(iy2,jy2);
1598 dz22 = _mm_sub_ps(iz2,jz2);
1600 /* Calculate squared distance and things based on it */
1601 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1602 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1603 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1604 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1605 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1606 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1607 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1608 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1609 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1611 rinv00 = sse41_invsqrt_f(rsq00);
1612 rinv01 = sse41_invsqrt_f(rsq01);
1613 rinv02 = sse41_invsqrt_f(rsq02);
1614 rinv10 = sse41_invsqrt_f(rsq10);
1615 rinv11 = sse41_invsqrt_f(rsq11);
1616 rinv12 = sse41_invsqrt_f(rsq12);
1617 rinv20 = sse41_invsqrt_f(rsq20);
1618 rinv21 = sse41_invsqrt_f(rsq21);
1619 rinv22 = sse41_invsqrt_f(rsq22);
1621 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1622 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1623 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1624 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1625 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1626 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1627 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1628 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1629 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1631 fjx0 = _mm_setzero_ps();
1632 fjy0 = _mm_setzero_ps();
1633 fjz0 = _mm_setzero_ps();
1634 fjx1 = _mm_setzero_ps();
1635 fjy1 = _mm_setzero_ps();
1636 fjz1 = _mm_setzero_ps();
1637 fjx2 = _mm_setzero_ps();
1638 fjy2 = _mm_setzero_ps();
1639 fjz2 = _mm_setzero_ps();
1641 /**************************
1642 * CALCULATE INTERACTIONS *
1643 **************************/
1645 if (gmx_mm_any_lt(rsq00,rcutoff2))
1648 r00 = _mm_mul_ps(rsq00,rinv00);
1650 /* EWALD ELECTROSTATICS */
1652 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1653 ewrt = _mm_mul_ps(r00,ewtabscale);
1654 ewitab = _mm_cvttps_epi32(ewrt);
1655 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1656 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1657 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1659 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1660 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1662 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1666 fscal = _mm_and_ps(fscal,cutoff_mask);
1668 /* Calculate temporary vectorial force */
1669 tx = _mm_mul_ps(fscal,dx00);
1670 ty = _mm_mul_ps(fscal,dy00);
1671 tz = _mm_mul_ps(fscal,dz00);
1673 /* Update vectorial force */
1674 fix0 = _mm_add_ps(fix0,tx);
1675 fiy0 = _mm_add_ps(fiy0,ty);
1676 fiz0 = _mm_add_ps(fiz0,tz);
1678 fjx0 = _mm_add_ps(fjx0,tx);
1679 fjy0 = _mm_add_ps(fjy0,ty);
1680 fjz0 = _mm_add_ps(fjz0,tz);
1684 /**************************
1685 * CALCULATE INTERACTIONS *
1686 **************************/
1688 if (gmx_mm_any_lt(rsq01,rcutoff2))
1691 r01 = _mm_mul_ps(rsq01,rinv01);
1693 /* EWALD ELECTROSTATICS */
1695 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1696 ewrt = _mm_mul_ps(r01,ewtabscale);
1697 ewitab = _mm_cvttps_epi32(ewrt);
1698 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1699 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1700 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1702 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1703 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
1705 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1709 fscal = _mm_and_ps(fscal,cutoff_mask);
1711 /* Calculate temporary vectorial force */
1712 tx = _mm_mul_ps(fscal,dx01);
1713 ty = _mm_mul_ps(fscal,dy01);
1714 tz = _mm_mul_ps(fscal,dz01);
1716 /* Update vectorial force */
1717 fix0 = _mm_add_ps(fix0,tx);
1718 fiy0 = _mm_add_ps(fiy0,ty);
1719 fiz0 = _mm_add_ps(fiz0,tz);
1721 fjx1 = _mm_add_ps(fjx1,tx);
1722 fjy1 = _mm_add_ps(fjy1,ty);
1723 fjz1 = _mm_add_ps(fjz1,tz);
1727 /**************************
1728 * CALCULATE INTERACTIONS *
1729 **************************/
1731 if (gmx_mm_any_lt(rsq02,rcutoff2))
1734 r02 = _mm_mul_ps(rsq02,rinv02);
1736 /* EWALD ELECTROSTATICS */
1738 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1739 ewrt = _mm_mul_ps(r02,ewtabscale);
1740 ewitab = _mm_cvttps_epi32(ewrt);
1741 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1742 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1743 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1745 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1746 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
1748 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1752 fscal = _mm_and_ps(fscal,cutoff_mask);
1754 /* Calculate temporary vectorial force */
1755 tx = _mm_mul_ps(fscal,dx02);
1756 ty = _mm_mul_ps(fscal,dy02);
1757 tz = _mm_mul_ps(fscal,dz02);
1759 /* Update vectorial force */
1760 fix0 = _mm_add_ps(fix0,tx);
1761 fiy0 = _mm_add_ps(fiy0,ty);
1762 fiz0 = _mm_add_ps(fiz0,tz);
1764 fjx2 = _mm_add_ps(fjx2,tx);
1765 fjy2 = _mm_add_ps(fjy2,ty);
1766 fjz2 = _mm_add_ps(fjz2,tz);
1770 /**************************
1771 * CALCULATE INTERACTIONS *
1772 **************************/
1774 if (gmx_mm_any_lt(rsq10,rcutoff2))
1777 r10 = _mm_mul_ps(rsq10,rinv10);
1779 /* EWALD ELECTROSTATICS */
1781 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1782 ewrt = _mm_mul_ps(r10,ewtabscale);
1783 ewitab = _mm_cvttps_epi32(ewrt);
1784 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1785 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1786 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1788 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1789 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1791 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1795 fscal = _mm_and_ps(fscal,cutoff_mask);
1797 /* Calculate temporary vectorial force */
1798 tx = _mm_mul_ps(fscal,dx10);
1799 ty = _mm_mul_ps(fscal,dy10);
1800 tz = _mm_mul_ps(fscal,dz10);
1802 /* Update vectorial force */
1803 fix1 = _mm_add_ps(fix1,tx);
1804 fiy1 = _mm_add_ps(fiy1,ty);
1805 fiz1 = _mm_add_ps(fiz1,tz);
1807 fjx0 = _mm_add_ps(fjx0,tx);
1808 fjy0 = _mm_add_ps(fjy0,ty);
1809 fjz0 = _mm_add_ps(fjz0,tz);
1813 /**************************
1814 * CALCULATE INTERACTIONS *
1815 **************************/
1817 if (gmx_mm_any_lt(rsq11,rcutoff2))
1820 r11 = _mm_mul_ps(rsq11,rinv11);
1822 /* EWALD ELECTROSTATICS */
1824 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1825 ewrt = _mm_mul_ps(r11,ewtabscale);
1826 ewitab = _mm_cvttps_epi32(ewrt);
1827 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1828 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1829 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1831 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1832 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1834 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1838 fscal = _mm_and_ps(fscal,cutoff_mask);
1840 /* Calculate temporary vectorial force */
1841 tx = _mm_mul_ps(fscal,dx11);
1842 ty = _mm_mul_ps(fscal,dy11);
1843 tz = _mm_mul_ps(fscal,dz11);
1845 /* Update vectorial force */
1846 fix1 = _mm_add_ps(fix1,tx);
1847 fiy1 = _mm_add_ps(fiy1,ty);
1848 fiz1 = _mm_add_ps(fiz1,tz);
1850 fjx1 = _mm_add_ps(fjx1,tx);
1851 fjy1 = _mm_add_ps(fjy1,ty);
1852 fjz1 = _mm_add_ps(fjz1,tz);
1856 /**************************
1857 * CALCULATE INTERACTIONS *
1858 **************************/
1860 if (gmx_mm_any_lt(rsq12,rcutoff2))
1863 r12 = _mm_mul_ps(rsq12,rinv12);
1865 /* EWALD ELECTROSTATICS */
1867 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1868 ewrt = _mm_mul_ps(r12,ewtabscale);
1869 ewitab = _mm_cvttps_epi32(ewrt);
1870 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1871 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1872 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1874 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1875 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1877 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1881 fscal = _mm_and_ps(fscal,cutoff_mask);
1883 /* Calculate temporary vectorial force */
1884 tx = _mm_mul_ps(fscal,dx12);
1885 ty = _mm_mul_ps(fscal,dy12);
1886 tz = _mm_mul_ps(fscal,dz12);
1888 /* Update vectorial force */
1889 fix1 = _mm_add_ps(fix1,tx);
1890 fiy1 = _mm_add_ps(fiy1,ty);
1891 fiz1 = _mm_add_ps(fiz1,tz);
1893 fjx2 = _mm_add_ps(fjx2,tx);
1894 fjy2 = _mm_add_ps(fjy2,ty);
1895 fjz2 = _mm_add_ps(fjz2,tz);
1899 /**************************
1900 * CALCULATE INTERACTIONS *
1901 **************************/
1903 if (gmx_mm_any_lt(rsq20,rcutoff2))
1906 r20 = _mm_mul_ps(rsq20,rinv20);
1908 /* EWALD ELECTROSTATICS */
1910 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1911 ewrt = _mm_mul_ps(r20,ewtabscale);
1912 ewitab = _mm_cvttps_epi32(ewrt);
1913 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1914 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1915 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1917 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1918 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1920 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1924 fscal = _mm_and_ps(fscal,cutoff_mask);
1926 /* Calculate temporary vectorial force */
1927 tx = _mm_mul_ps(fscal,dx20);
1928 ty = _mm_mul_ps(fscal,dy20);
1929 tz = _mm_mul_ps(fscal,dz20);
1931 /* Update vectorial force */
1932 fix2 = _mm_add_ps(fix2,tx);
1933 fiy2 = _mm_add_ps(fiy2,ty);
1934 fiz2 = _mm_add_ps(fiz2,tz);
1936 fjx0 = _mm_add_ps(fjx0,tx);
1937 fjy0 = _mm_add_ps(fjy0,ty);
1938 fjz0 = _mm_add_ps(fjz0,tz);
1942 /**************************
1943 * CALCULATE INTERACTIONS *
1944 **************************/
1946 if (gmx_mm_any_lt(rsq21,rcutoff2))
1949 r21 = _mm_mul_ps(rsq21,rinv21);
1951 /* EWALD ELECTROSTATICS */
1953 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1954 ewrt = _mm_mul_ps(r21,ewtabscale);
1955 ewitab = _mm_cvttps_epi32(ewrt);
1956 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1957 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1958 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1960 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1961 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1963 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1967 fscal = _mm_and_ps(fscal,cutoff_mask);
1969 /* Calculate temporary vectorial force */
1970 tx = _mm_mul_ps(fscal,dx21);
1971 ty = _mm_mul_ps(fscal,dy21);
1972 tz = _mm_mul_ps(fscal,dz21);
1974 /* Update vectorial force */
1975 fix2 = _mm_add_ps(fix2,tx);
1976 fiy2 = _mm_add_ps(fiy2,ty);
1977 fiz2 = _mm_add_ps(fiz2,tz);
1979 fjx1 = _mm_add_ps(fjx1,tx);
1980 fjy1 = _mm_add_ps(fjy1,ty);
1981 fjz1 = _mm_add_ps(fjz1,tz);
1985 /**************************
1986 * CALCULATE INTERACTIONS *
1987 **************************/
1989 if (gmx_mm_any_lt(rsq22,rcutoff2))
1992 r22 = _mm_mul_ps(rsq22,rinv22);
1994 /* EWALD ELECTROSTATICS */
1996 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1997 ewrt = _mm_mul_ps(r22,ewtabscale);
1998 ewitab = _mm_cvttps_epi32(ewrt);
1999 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2000 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2001 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2003 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2004 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2006 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2010 fscal = _mm_and_ps(fscal,cutoff_mask);
2012 /* Calculate temporary vectorial force */
2013 tx = _mm_mul_ps(fscal,dx22);
2014 ty = _mm_mul_ps(fscal,dy22);
2015 tz = _mm_mul_ps(fscal,dz22);
2017 /* Update vectorial force */
2018 fix2 = _mm_add_ps(fix2,tx);
2019 fiy2 = _mm_add_ps(fiy2,ty);
2020 fiz2 = _mm_add_ps(fiz2,tz);
2022 fjx2 = _mm_add_ps(fjx2,tx);
2023 fjy2 = _mm_add_ps(fjy2,ty);
2024 fjz2 = _mm_add_ps(fjz2,tz);
2028 fjptrA = f+j_coord_offsetA;
2029 fjptrB = f+j_coord_offsetB;
2030 fjptrC = f+j_coord_offsetC;
2031 fjptrD = f+j_coord_offsetD;
2033 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2034 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2036 /* Inner loop uses 351 flops */
2039 if(jidx<j_index_end)
2042 /* Get j neighbor index, and coordinate index */
2043 jnrlistA = jjnr[jidx];
2044 jnrlistB = jjnr[jidx+1];
2045 jnrlistC = jjnr[jidx+2];
2046 jnrlistD = jjnr[jidx+3];
2047 /* Sign of each element will be negative for non-real atoms.
2048 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2049 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2051 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2052 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2053 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2054 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2055 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2056 j_coord_offsetA = DIM*jnrA;
2057 j_coord_offsetB = DIM*jnrB;
2058 j_coord_offsetC = DIM*jnrC;
2059 j_coord_offsetD = DIM*jnrD;
2061 /* load j atom coordinates */
2062 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2063 x+j_coord_offsetC,x+j_coord_offsetD,
2064 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
2066 /* Calculate displacement vector */
2067 dx00 = _mm_sub_ps(ix0,jx0);
2068 dy00 = _mm_sub_ps(iy0,jy0);
2069 dz00 = _mm_sub_ps(iz0,jz0);
2070 dx01 = _mm_sub_ps(ix0,jx1);
2071 dy01 = _mm_sub_ps(iy0,jy1);
2072 dz01 = _mm_sub_ps(iz0,jz1);
2073 dx02 = _mm_sub_ps(ix0,jx2);
2074 dy02 = _mm_sub_ps(iy0,jy2);
2075 dz02 = _mm_sub_ps(iz0,jz2);
2076 dx10 = _mm_sub_ps(ix1,jx0);
2077 dy10 = _mm_sub_ps(iy1,jy0);
2078 dz10 = _mm_sub_ps(iz1,jz0);
2079 dx11 = _mm_sub_ps(ix1,jx1);
2080 dy11 = _mm_sub_ps(iy1,jy1);
2081 dz11 = _mm_sub_ps(iz1,jz1);
2082 dx12 = _mm_sub_ps(ix1,jx2);
2083 dy12 = _mm_sub_ps(iy1,jy2);
2084 dz12 = _mm_sub_ps(iz1,jz2);
2085 dx20 = _mm_sub_ps(ix2,jx0);
2086 dy20 = _mm_sub_ps(iy2,jy0);
2087 dz20 = _mm_sub_ps(iz2,jz0);
2088 dx21 = _mm_sub_ps(ix2,jx1);
2089 dy21 = _mm_sub_ps(iy2,jy1);
2090 dz21 = _mm_sub_ps(iz2,jz1);
2091 dx22 = _mm_sub_ps(ix2,jx2);
2092 dy22 = _mm_sub_ps(iy2,jy2);
2093 dz22 = _mm_sub_ps(iz2,jz2);
2095 /* Calculate squared distance and things based on it */
2096 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2097 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
2098 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
2099 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
2100 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2101 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2102 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
2103 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2104 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2106 rinv00 = sse41_invsqrt_f(rsq00);
2107 rinv01 = sse41_invsqrt_f(rsq01);
2108 rinv02 = sse41_invsqrt_f(rsq02);
2109 rinv10 = sse41_invsqrt_f(rsq10);
2110 rinv11 = sse41_invsqrt_f(rsq11);
2111 rinv12 = sse41_invsqrt_f(rsq12);
2112 rinv20 = sse41_invsqrt_f(rsq20);
2113 rinv21 = sse41_invsqrt_f(rsq21);
2114 rinv22 = sse41_invsqrt_f(rsq22);
2116 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
2117 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
2118 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
2119 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
2120 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
2121 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2122 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
2123 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2124 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2126 fjx0 = _mm_setzero_ps();
2127 fjy0 = _mm_setzero_ps();
2128 fjz0 = _mm_setzero_ps();
2129 fjx1 = _mm_setzero_ps();
2130 fjy1 = _mm_setzero_ps();
2131 fjz1 = _mm_setzero_ps();
2132 fjx2 = _mm_setzero_ps();
2133 fjy2 = _mm_setzero_ps();
2134 fjz2 = _mm_setzero_ps();
2136 /**************************
2137 * CALCULATE INTERACTIONS *
2138 **************************/
2140 if (gmx_mm_any_lt(rsq00,rcutoff2))
2143 r00 = _mm_mul_ps(rsq00,rinv00);
2144 r00 = _mm_andnot_ps(dummy_mask,r00);
2146 /* EWALD ELECTROSTATICS */
2148 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2149 ewrt = _mm_mul_ps(r00,ewtabscale);
2150 ewitab = _mm_cvttps_epi32(ewrt);
2151 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2152 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2153 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2155 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2156 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
2158 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
2162 fscal = _mm_and_ps(fscal,cutoff_mask);
2164 fscal = _mm_andnot_ps(dummy_mask,fscal);
2166 /* Calculate temporary vectorial force */
2167 tx = _mm_mul_ps(fscal,dx00);
2168 ty = _mm_mul_ps(fscal,dy00);
2169 tz = _mm_mul_ps(fscal,dz00);
2171 /* Update vectorial force */
2172 fix0 = _mm_add_ps(fix0,tx);
2173 fiy0 = _mm_add_ps(fiy0,ty);
2174 fiz0 = _mm_add_ps(fiz0,tz);
2176 fjx0 = _mm_add_ps(fjx0,tx);
2177 fjy0 = _mm_add_ps(fjy0,ty);
2178 fjz0 = _mm_add_ps(fjz0,tz);
2182 /**************************
2183 * CALCULATE INTERACTIONS *
2184 **************************/
2186 if (gmx_mm_any_lt(rsq01,rcutoff2))
2189 r01 = _mm_mul_ps(rsq01,rinv01);
2190 r01 = _mm_andnot_ps(dummy_mask,r01);
2192 /* EWALD ELECTROSTATICS */
2194 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2195 ewrt = _mm_mul_ps(r01,ewtabscale);
2196 ewitab = _mm_cvttps_epi32(ewrt);
2197 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2198 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2199 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2201 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2202 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
2204 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
2208 fscal = _mm_and_ps(fscal,cutoff_mask);
2210 fscal = _mm_andnot_ps(dummy_mask,fscal);
2212 /* Calculate temporary vectorial force */
2213 tx = _mm_mul_ps(fscal,dx01);
2214 ty = _mm_mul_ps(fscal,dy01);
2215 tz = _mm_mul_ps(fscal,dz01);
2217 /* Update vectorial force */
2218 fix0 = _mm_add_ps(fix0,tx);
2219 fiy0 = _mm_add_ps(fiy0,ty);
2220 fiz0 = _mm_add_ps(fiz0,tz);
2222 fjx1 = _mm_add_ps(fjx1,tx);
2223 fjy1 = _mm_add_ps(fjy1,ty);
2224 fjz1 = _mm_add_ps(fjz1,tz);
2228 /**************************
2229 * CALCULATE INTERACTIONS *
2230 **************************/
2232 if (gmx_mm_any_lt(rsq02,rcutoff2))
2235 r02 = _mm_mul_ps(rsq02,rinv02);
2236 r02 = _mm_andnot_ps(dummy_mask,r02);
2238 /* EWALD ELECTROSTATICS */
2240 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2241 ewrt = _mm_mul_ps(r02,ewtabscale);
2242 ewitab = _mm_cvttps_epi32(ewrt);
2243 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2244 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2245 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2247 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2248 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
2250 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
2254 fscal = _mm_and_ps(fscal,cutoff_mask);
2256 fscal = _mm_andnot_ps(dummy_mask,fscal);
2258 /* Calculate temporary vectorial force */
2259 tx = _mm_mul_ps(fscal,dx02);
2260 ty = _mm_mul_ps(fscal,dy02);
2261 tz = _mm_mul_ps(fscal,dz02);
2263 /* Update vectorial force */
2264 fix0 = _mm_add_ps(fix0,tx);
2265 fiy0 = _mm_add_ps(fiy0,ty);
2266 fiz0 = _mm_add_ps(fiz0,tz);
2268 fjx2 = _mm_add_ps(fjx2,tx);
2269 fjy2 = _mm_add_ps(fjy2,ty);
2270 fjz2 = _mm_add_ps(fjz2,tz);
2274 /**************************
2275 * CALCULATE INTERACTIONS *
2276 **************************/
2278 if (gmx_mm_any_lt(rsq10,rcutoff2))
2281 r10 = _mm_mul_ps(rsq10,rinv10);
2282 r10 = _mm_andnot_ps(dummy_mask,r10);
2284 /* EWALD ELECTROSTATICS */
2286 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2287 ewrt = _mm_mul_ps(r10,ewtabscale);
2288 ewitab = _mm_cvttps_epi32(ewrt);
2289 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2290 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2291 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2293 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2294 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
2296 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
2300 fscal = _mm_and_ps(fscal,cutoff_mask);
2302 fscal = _mm_andnot_ps(dummy_mask,fscal);
2304 /* Calculate temporary vectorial force */
2305 tx = _mm_mul_ps(fscal,dx10);
2306 ty = _mm_mul_ps(fscal,dy10);
2307 tz = _mm_mul_ps(fscal,dz10);
2309 /* Update vectorial force */
2310 fix1 = _mm_add_ps(fix1,tx);
2311 fiy1 = _mm_add_ps(fiy1,ty);
2312 fiz1 = _mm_add_ps(fiz1,tz);
2314 fjx0 = _mm_add_ps(fjx0,tx);
2315 fjy0 = _mm_add_ps(fjy0,ty);
2316 fjz0 = _mm_add_ps(fjz0,tz);
2320 /**************************
2321 * CALCULATE INTERACTIONS *
2322 **************************/
2324 if (gmx_mm_any_lt(rsq11,rcutoff2))
2327 r11 = _mm_mul_ps(rsq11,rinv11);
2328 r11 = _mm_andnot_ps(dummy_mask,r11);
2330 /* EWALD ELECTROSTATICS */
2332 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2333 ewrt = _mm_mul_ps(r11,ewtabscale);
2334 ewitab = _mm_cvttps_epi32(ewrt);
2335 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2336 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2337 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2339 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2340 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
2342 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2346 fscal = _mm_and_ps(fscal,cutoff_mask);
2348 fscal = _mm_andnot_ps(dummy_mask,fscal);
2350 /* Calculate temporary vectorial force */
2351 tx = _mm_mul_ps(fscal,dx11);
2352 ty = _mm_mul_ps(fscal,dy11);
2353 tz = _mm_mul_ps(fscal,dz11);
2355 /* Update vectorial force */
2356 fix1 = _mm_add_ps(fix1,tx);
2357 fiy1 = _mm_add_ps(fiy1,ty);
2358 fiz1 = _mm_add_ps(fiz1,tz);
2360 fjx1 = _mm_add_ps(fjx1,tx);
2361 fjy1 = _mm_add_ps(fjy1,ty);
2362 fjz1 = _mm_add_ps(fjz1,tz);
2366 /**************************
2367 * CALCULATE INTERACTIONS *
2368 **************************/
2370 if (gmx_mm_any_lt(rsq12,rcutoff2))
2373 r12 = _mm_mul_ps(rsq12,rinv12);
2374 r12 = _mm_andnot_ps(dummy_mask,r12);
2376 /* EWALD ELECTROSTATICS */
2378 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2379 ewrt = _mm_mul_ps(r12,ewtabscale);
2380 ewitab = _mm_cvttps_epi32(ewrt);
2381 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2382 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2383 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2385 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2386 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
2388 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2392 fscal = _mm_and_ps(fscal,cutoff_mask);
2394 fscal = _mm_andnot_ps(dummy_mask,fscal);
2396 /* Calculate temporary vectorial force */
2397 tx = _mm_mul_ps(fscal,dx12);
2398 ty = _mm_mul_ps(fscal,dy12);
2399 tz = _mm_mul_ps(fscal,dz12);
2401 /* Update vectorial force */
2402 fix1 = _mm_add_ps(fix1,tx);
2403 fiy1 = _mm_add_ps(fiy1,ty);
2404 fiz1 = _mm_add_ps(fiz1,tz);
2406 fjx2 = _mm_add_ps(fjx2,tx);
2407 fjy2 = _mm_add_ps(fjy2,ty);
2408 fjz2 = _mm_add_ps(fjz2,tz);
2412 /**************************
2413 * CALCULATE INTERACTIONS *
2414 **************************/
2416 if (gmx_mm_any_lt(rsq20,rcutoff2))
2419 r20 = _mm_mul_ps(rsq20,rinv20);
2420 r20 = _mm_andnot_ps(dummy_mask,r20);
2422 /* EWALD ELECTROSTATICS */
2424 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2425 ewrt = _mm_mul_ps(r20,ewtabscale);
2426 ewitab = _mm_cvttps_epi32(ewrt);
2427 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2428 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2429 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2431 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2432 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
2434 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
2438 fscal = _mm_and_ps(fscal,cutoff_mask);
2440 fscal = _mm_andnot_ps(dummy_mask,fscal);
2442 /* Calculate temporary vectorial force */
2443 tx = _mm_mul_ps(fscal,dx20);
2444 ty = _mm_mul_ps(fscal,dy20);
2445 tz = _mm_mul_ps(fscal,dz20);
2447 /* Update vectorial force */
2448 fix2 = _mm_add_ps(fix2,tx);
2449 fiy2 = _mm_add_ps(fiy2,ty);
2450 fiz2 = _mm_add_ps(fiz2,tz);
2452 fjx0 = _mm_add_ps(fjx0,tx);
2453 fjy0 = _mm_add_ps(fjy0,ty);
2454 fjz0 = _mm_add_ps(fjz0,tz);
2458 /**************************
2459 * CALCULATE INTERACTIONS *
2460 **************************/
2462 if (gmx_mm_any_lt(rsq21,rcutoff2))
2465 r21 = _mm_mul_ps(rsq21,rinv21);
2466 r21 = _mm_andnot_ps(dummy_mask,r21);
2468 /* EWALD ELECTROSTATICS */
2470 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2471 ewrt = _mm_mul_ps(r21,ewtabscale);
2472 ewitab = _mm_cvttps_epi32(ewrt);
2473 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2474 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2475 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2477 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2478 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2480 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2484 fscal = _mm_and_ps(fscal,cutoff_mask);
2486 fscal = _mm_andnot_ps(dummy_mask,fscal);
2488 /* Calculate temporary vectorial force */
2489 tx = _mm_mul_ps(fscal,dx21);
2490 ty = _mm_mul_ps(fscal,dy21);
2491 tz = _mm_mul_ps(fscal,dz21);
2493 /* Update vectorial force */
2494 fix2 = _mm_add_ps(fix2,tx);
2495 fiy2 = _mm_add_ps(fiy2,ty);
2496 fiz2 = _mm_add_ps(fiz2,tz);
2498 fjx1 = _mm_add_ps(fjx1,tx);
2499 fjy1 = _mm_add_ps(fjy1,ty);
2500 fjz1 = _mm_add_ps(fjz1,tz);
2504 /**************************
2505 * CALCULATE INTERACTIONS *
2506 **************************/
2508 if (gmx_mm_any_lt(rsq22,rcutoff2))
2511 r22 = _mm_mul_ps(rsq22,rinv22);
2512 r22 = _mm_andnot_ps(dummy_mask,r22);
2514 /* EWALD ELECTROSTATICS */
2516 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2517 ewrt = _mm_mul_ps(r22,ewtabscale);
2518 ewitab = _mm_cvttps_epi32(ewrt);
2519 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2520 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2521 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2523 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2524 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2526 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2530 fscal = _mm_and_ps(fscal,cutoff_mask);
2532 fscal = _mm_andnot_ps(dummy_mask,fscal);
2534 /* Calculate temporary vectorial force */
2535 tx = _mm_mul_ps(fscal,dx22);
2536 ty = _mm_mul_ps(fscal,dy22);
2537 tz = _mm_mul_ps(fscal,dz22);
2539 /* Update vectorial force */
2540 fix2 = _mm_add_ps(fix2,tx);
2541 fiy2 = _mm_add_ps(fiy2,ty);
2542 fiz2 = _mm_add_ps(fiz2,tz);
2544 fjx2 = _mm_add_ps(fjx2,tx);
2545 fjy2 = _mm_add_ps(fjy2,ty);
2546 fjz2 = _mm_add_ps(fjz2,tz);
2550 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2551 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2552 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2553 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2555 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2556 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2558 /* Inner loop uses 360 flops */
2561 /* End of innermost loop */
2563 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2564 f+i_coord_offset,fshift+i_shift_offset);
2566 /* Increment number of inner iterations */
2567 inneriter += j_index_end - j_index_start;
2569 /* Outer loop uses 18 flops */
2572 /* Increment number of outer iterations */
2575 /* Update outer/inner flops */
2577 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*360);