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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_ElecRF_VdwLJ_GeomP1P1_VF_sse2_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwLJ_GeomP1P1_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;
87 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
88 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
89 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
90 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
93 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
96 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
97 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
98 __m128 dummy_mask,cutoff_mask;
99 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
100 __m128 one = _mm_set1_ps(1.0);
101 __m128 two = _mm_set1_ps(2.0);
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = _mm_set1_ps(fr->epsfac);
114 charge = mdatoms->chargeA;
115 krf = _mm_set1_ps(fr->ic->k_rf);
116 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
117 crf = _mm_set1_ps(fr->ic->c_rf);
118 nvdwtype = fr->ntype;
120 vdwtype = mdatoms->typeA;
122 /* Avoid stupid compiler warnings */
123 jnrA = jnrB = jnrC = jnrD = 0;
132 for(iidx=0;iidx<4*DIM;iidx++)
137 /* Start outer loop over neighborlists */
138 for(iidx=0; iidx<nri; iidx++)
140 /* Load shift vector for this list */
141 i_shift_offset = DIM*shiftidx[iidx];
143 /* Load limits for loop over neighbors */
144 j_index_start = jindex[iidx];
145 j_index_end = jindex[iidx+1];
147 /* Get outer coordinate index */
149 i_coord_offset = DIM*inr;
151 /* Load i particle coords and add shift vector */
152 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
154 fix0 = _mm_setzero_ps();
155 fiy0 = _mm_setzero_ps();
156 fiz0 = _mm_setzero_ps();
158 /* Load parameters for i particles */
159 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
160 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
162 /* Reset potential sums */
163 velecsum = _mm_setzero_ps();
164 vvdwsum = _mm_setzero_ps();
166 /* Start inner kernel loop */
167 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
170 /* Get j neighbor index, and coordinate index */
175 j_coord_offsetA = DIM*jnrA;
176 j_coord_offsetB = DIM*jnrB;
177 j_coord_offsetC = DIM*jnrC;
178 j_coord_offsetD = DIM*jnrD;
180 /* load j atom coordinates */
181 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
182 x+j_coord_offsetC,x+j_coord_offsetD,
185 /* Calculate displacement vector */
186 dx00 = _mm_sub_ps(ix0,jx0);
187 dy00 = _mm_sub_ps(iy0,jy0);
188 dz00 = _mm_sub_ps(iz0,jz0);
190 /* Calculate squared distance and things based on it */
191 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
193 rinv00 = gmx_mm_invsqrt_ps(rsq00);
195 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
197 /* Load parameters for j particles */
198 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
199 charge+jnrC+0,charge+jnrD+0);
200 vdwjidx0A = 2*vdwtype[jnrA+0];
201 vdwjidx0B = 2*vdwtype[jnrB+0];
202 vdwjidx0C = 2*vdwtype[jnrC+0];
203 vdwjidx0D = 2*vdwtype[jnrD+0];
205 /**************************
206 * CALCULATE INTERACTIONS *
207 **************************/
209 /* Compute parameters for interactions between i and j atoms */
210 qq00 = _mm_mul_ps(iq0,jq0);
211 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
212 vdwparam+vdwioffset0+vdwjidx0B,
213 vdwparam+vdwioffset0+vdwjidx0C,
214 vdwparam+vdwioffset0+vdwjidx0D,
217 /* REACTION-FIELD ELECTROSTATICS */
218 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
219 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
221 /* LENNARD-JONES DISPERSION/REPULSION */
223 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
224 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
225 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
226 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
227 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
229 /* Update potential sum for this i atom from the interaction with this j atom. */
230 velecsum = _mm_add_ps(velecsum,velec);
231 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
233 fscal = _mm_add_ps(felec,fvdw);
235 /* Calculate temporary vectorial force */
236 tx = _mm_mul_ps(fscal,dx00);
237 ty = _mm_mul_ps(fscal,dy00);
238 tz = _mm_mul_ps(fscal,dz00);
240 /* Update vectorial force */
241 fix0 = _mm_add_ps(fix0,tx);
242 fiy0 = _mm_add_ps(fiy0,ty);
243 fiz0 = _mm_add_ps(fiz0,tz);
245 fjptrA = f+j_coord_offsetA;
246 fjptrB = f+j_coord_offsetB;
247 fjptrC = f+j_coord_offsetC;
248 fjptrD = f+j_coord_offsetD;
249 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
251 /* Inner loop uses 44 flops */
257 /* Get j neighbor index, and coordinate index */
258 jnrlistA = jjnr[jidx];
259 jnrlistB = jjnr[jidx+1];
260 jnrlistC = jjnr[jidx+2];
261 jnrlistD = jjnr[jidx+3];
262 /* Sign of each element will be negative for non-real atoms.
263 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
264 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
266 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
267 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
268 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
269 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
270 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
271 j_coord_offsetA = DIM*jnrA;
272 j_coord_offsetB = DIM*jnrB;
273 j_coord_offsetC = DIM*jnrC;
274 j_coord_offsetD = DIM*jnrD;
276 /* load j atom coordinates */
277 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
278 x+j_coord_offsetC,x+j_coord_offsetD,
281 /* Calculate displacement vector */
282 dx00 = _mm_sub_ps(ix0,jx0);
283 dy00 = _mm_sub_ps(iy0,jy0);
284 dz00 = _mm_sub_ps(iz0,jz0);
286 /* Calculate squared distance and things based on it */
287 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
289 rinv00 = gmx_mm_invsqrt_ps(rsq00);
291 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
293 /* Load parameters for j particles */
294 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
295 charge+jnrC+0,charge+jnrD+0);
296 vdwjidx0A = 2*vdwtype[jnrA+0];
297 vdwjidx0B = 2*vdwtype[jnrB+0];
298 vdwjidx0C = 2*vdwtype[jnrC+0];
299 vdwjidx0D = 2*vdwtype[jnrD+0];
301 /**************************
302 * CALCULATE INTERACTIONS *
303 **************************/
305 /* Compute parameters for interactions between i and j atoms */
306 qq00 = _mm_mul_ps(iq0,jq0);
307 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
308 vdwparam+vdwioffset0+vdwjidx0B,
309 vdwparam+vdwioffset0+vdwjidx0C,
310 vdwparam+vdwioffset0+vdwjidx0D,
313 /* REACTION-FIELD ELECTROSTATICS */
314 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
315 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
317 /* LENNARD-JONES DISPERSION/REPULSION */
319 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
320 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
321 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
322 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
323 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
325 /* Update potential sum for this i atom from the interaction with this j atom. */
326 velec = _mm_andnot_ps(dummy_mask,velec);
327 velecsum = _mm_add_ps(velecsum,velec);
328 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
329 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
331 fscal = _mm_add_ps(felec,fvdw);
333 fscal = _mm_andnot_ps(dummy_mask,fscal);
335 /* Calculate temporary vectorial force */
336 tx = _mm_mul_ps(fscal,dx00);
337 ty = _mm_mul_ps(fscal,dy00);
338 tz = _mm_mul_ps(fscal,dz00);
340 /* Update vectorial force */
341 fix0 = _mm_add_ps(fix0,tx);
342 fiy0 = _mm_add_ps(fiy0,ty);
343 fiz0 = _mm_add_ps(fiz0,tz);
345 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
346 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
347 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
348 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
349 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
351 /* Inner loop uses 44 flops */
354 /* End of innermost loop */
356 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
357 f+i_coord_offset,fshift+i_shift_offset);
360 /* Update potential energies */
361 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
362 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
364 /* Increment number of inner iterations */
365 inneriter += j_index_end - j_index_start;
367 /* Outer loop uses 9 flops */
370 /* Increment number of outer iterations */
373 /* Update outer/inner flops */
375 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*44);
378 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_sse2_single
379 * Electrostatics interaction: ReactionField
380 * VdW interaction: LennardJones
381 * Geometry: Particle-Particle
382 * Calculate force/pot: Force
385 nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_sse2_single
386 (t_nblist * gmx_restrict nlist,
387 rvec * gmx_restrict xx,
388 rvec * gmx_restrict ff,
389 t_forcerec * gmx_restrict fr,
390 t_mdatoms * gmx_restrict mdatoms,
391 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
392 t_nrnb * gmx_restrict nrnb)
394 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
395 * just 0 for non-waters.
396 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
397 * jnr indices corresponding to data put in the four positions in the SIMD register.
399 int i_shift_offset,i_coord_offset,outeriter,inneriter;
400 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
401 int jnrA,jnrB,jnrC,jnrD;
402 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
403 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
404 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
406 real *shiftvec,*fshift,*x,*f;
407 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
409 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
411 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
412 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
413 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
414 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
415 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
418 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
421 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
422 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
423 __m128 dummy_mask,cutoff_mask;
424 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
425 __m128 one = _mm_set1_ps(1.0);
426 __m128 two = _mm_set1_ps(2.0);
432 jindex = nlist->jindex;
434 shiftidx = nlist->shift;
436 shiftvec = fr->shift_vec[0];
437 fshift = fr->fshift[0];
438 facel = _mm_set1_ps(fr->epsfac);
439 charge = mdatoms->chargeA;
440 krf = _mm_set1_ps(fr->ic->k_rf);
441 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
442 crf = _mm_set1_ps(fr->ic->c_rf);
443 nvdwtype = fr->ntype;
445 vdwtype = mdatoms->typeA;
447 /* Avoid stupid compiler warnings */
448 jnrA = jnrB = jnrC = jnrD = 0;
457 for(iidx=0;iidx<4*DIM;iidx++)
462 /* Start outer loop over neighborlists */
463 for(iidx=0; iidx<nri; iidx++)
465 /* Load shift vector for this list */
466 i_shift_offset = DIM*shiftidx[iidx];
468 /* Load limits for loop over neighbors */
469 j_index_start = jindex[iidx];
470 j_index_end = jindex[iidx+1];
472 /* Get outer coordinate index */
474 i_coord_offset = DIM*inr;
476 /* Load i particle coords and add shift vector */
477 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
479 fix0 = _mm_setzero_ps();
480 fiy0 = _mm_setzero_ps();
481 fiz0 = _mm_setzero_ps();
483 /* Load parameters for i particles */
484 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
485 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
487 /* Start inner kernel loop */
488 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
491 /* Get j neighbor index, and coordinate index */
496 j_coord_offsetA = DIM*jnrA;
497 j_coord_offsetB = DIM*jnrB;
498 j_coord_offsetC = DIM*jnrC;
499 j_coord_offsetD = DIM*jnrD;
501 /* load j atom coordinates */
502 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
503 x+j_coord_offsetC,x+j_coord_offsetD,
506 /* Calculate displacement vector */
507 dx00 = _mm_sub_ps(ix0,jx0);
508 dy00 = _mm_sub_ps(iy0,jy0);
509 dz00 = _mm_sub_ps(iz0,jz0);
511 /* Calculate squared distance and things based on it */
512 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
514 rinv00 = gmx_mm_invsqrt_ps(rsq00);
516 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
518 /* Load parameters for j particles */
519 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
520 charge+jnrC+0,charge+jnrD+0);
521 vdwjidx0A = 2*vdwtype[jnrA+0];
522 vdwjidx0B = 2*vdwtype[jnrB+0];
523 vdwjidx0C = 2*vdwtype[jnrC+0];
524 vdwjidx0D = 2*vdwtype[jnrD+0];
526 /**************************
527 * CALCULATE INTERACTIONS *
528 **************************/
530 /* Compute parameters for interactions between i and j atoms */
531 qq00 = _mm_mul_ps(iq0,jq0);
532 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
533 vdwparam+vdwioffset0+vdwjidx0B,
534 vdwparam+vdwioffset0+vdwjidx0C,
535 vdwparam+vdwioffset0+vdwjidx0D,
538 /* REACTION-FIELD ELECTROSTATICS */
539 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
541 /* LENNARD-JONES DISPERSION/REPULSION */
543 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
544 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
546 fscal = _mm_add_ps(felec,fvdw);
548 /* Calculate temporary vectorial force */
549 tx = _mm_mul_ps(fscal,dx00);
550 ty = _mm_mul_ps(fscal,dy00);
551 tz = _mm_mul_ps(fscal,dz00);
553 /* Update vectorial force */
554 fix0 = _mm_add_ps(fix0,tx);
555 fiy0 = _mm_add_ps(fiy0,ty);
556 fiz0 = _mm_add_ps(fiz0,tz);
558 fjptrA = f+j_coord_offsetA;
559 fjptrB = f+j_coord_offsetB;
560 fjptrC = f+j_coord_offsetC;
561 fjptrD = f+j_coord_offsetD;
562 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
564 /* Inner loop uses 34 flops */
570 /* Get j neighbor index, and coordinate index */
571 jnrlistA = jjnr[jidx];
572 jnrlistB = jjnr[jidx+1];
573 jnrlistC = jjnr[jidx+2];
574 jnrlistD = jjnr[jidx+3];
575 /* Sign of each element will be negative for non-real atoms.
576 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
577 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
579 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
580 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
581 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
582 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
583 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
584 j_coord_offsetA = DIM*jnrA;
585 j_coord_offsetB = DIM*jnrB;
586 j_coord_offsetC = DIM*jnrC;
587 j_coord_offsetD = DIM*jnrD;
589 /* load j atom coordinates */
590 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
591 x+j_coord_offsetC,x+j_coord_offsetD,
594 /* Calculate displacement vector */
595 dx00 = _mm_sub_ps(ix0,jx0);
596 dy00 = _mm_sub_ps(iy0,jy0);
597 dz00 = _mm_sub_ps(iz0,jz0);
599 /* Calculate squared distance and things based on it */
600 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
602 rinv00 = gmx_mm_invsqrt_ps(rsq00);
604 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
606 /* Load parameters for j particles */
607 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
608 charge+jnrC+0,charge+jnrD+0);
609 vdwjidx0A = 2*vdwtype[jnrA+0];
610 vdwjidx0B = 2*vdwtype[jnrB+0];
611 vdwjidx0C = 2*vdwtype[jnrC+0];
612 vdwjidx0D = 2*vdwtype[jnrD+0];
614 /**************************
615 * CALCULATE INTERACTIONS *
616 **************************/
618 /* Compute parameters for interactions between i and j atoms */
619 qq00 = _mm_mul_ps(iq0,jq0);
620 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
621 vdwparam+vdwioffset0+vdwjidx0B,
622 vdwparam+vdwioffset0+vdwjidx0C,
623 vdwparam+vdwioffset0+vdwjidx0D,
626 /* REACTION-FIELD ELECTROSTATICS */
627 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
629 /* LENNARD-JONES DISPERSION/REPULSION */
631 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
632 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
634 fscal = _mm_add_ps(felec,fvdw);
636 fscal = _mm_andnot_ps(dummy_mask,fscal);
638 /* Calculate temporary vectorial force */
639 tx = _mm_mul_ps(fscal,dx00);
640 ty = _mm_mul_ps(fscal,dy00);
641 tz = _mm_mul_ps(fscal,dz00);
643 /* Update vectorial force */
644 fix0 = _mm_add_ps(fix0,tx);
645 fiy0 = _mm_add_ps(fiy0,ty);
646 fiz0 = _mm_add_ps(fiz0,tz);
648 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
649 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
650 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
651 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
652 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
654 /* Inner loop uses 34 flops */
657 /* End of innermost loop */
659 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
660 f+i_coord_offset,fshift+i_shift_offset);
662 /* Increment number of inner iterations */
663 inneriter += j_index_end - j_index_start;
665 /* Outer loop uses 7 flops */
668 /* Increment number of outer iterations */
671 /* Update outer/inner flops */
673 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*34);