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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 "types/simple.h"
49 #include "gromacs/simd/math_x86_sse4_1_single.h"
50 #include "kernelutil_x86_sse4_1_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_VF_sse4_1_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_VF_sse4_1_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
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 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
99 real rswitch_scalar,d_scalar;
100 __m128 dummy_mask,cutoff_mask;
101 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
102 __m128 one = _mm_set1_ps(1.0);
103 __m128 two = _mm_set1_ps(2.0);
109 jindex = nlist->jindex;
111 shiftidx = nlist->shift;
113 shiftvec = fr->shift_vec[0];
114 fshift = fr->fshift[0];
115 facel = _mm_set1_ps(fr->epsfac);
116 charge = mdatoms->chargeA;
117 krf = _mm_set1_ps(fr->ic->k_rf);
118 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
119 crf = _mm_set1_ps(fr->ic->c_rf);
120 nvdwtype = fr->ntype;
122 vdwtype = mdatoms->typeA;
124 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
125 rcutoff_scalar = fr->rcoulomb;
126 rcutoff = _mm_set1_ps(rcutoff_scalar);
127 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
129 rswitch_scalar = fr->rvdw_switch;
130 rswitch = _mm_set1_ps(rswitch_scalar);
131 /* Setup switch parameters */
132 d_scalar = rcutoff_scalar-rswitch_scalar;
133 d = _mm_set1_ps(d_scalar);
134 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
135 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
136 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
137 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
138 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
139 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
141 /* Avoid stupid compiler warnings */
142 jnrA = jnrB = jnrC = jnrD = 0;
151 for(iidx=0;iidx<4*DIM;iidx++)
156 /* Start outer loop over neighborlists */
157 for(iidx=0; iidx<nri; iidx++)
159 /* Load shift vector for this list */
160 i_shift_offset = DIM*shiftidx[iidx];
162 /* Load limits for loop over neighbors */
163 j_index_start = jindex[iidx];
164 j_index_end = jindex[iidx+1];
166 /* Get outer coordinate index */
168 i_coord_offset = DIM*inr;
170 /* Load i particle coords and add shift vector */
171 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
173 fix0 = _mm_setzero_ps();
174 fiy0 = _mm_setzero_ps();
175 fiz0 = _mm_setzero_ps();
177 /* Load parameters for i particles */
178 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
179 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
181 /* Reset potential sums */
182 velecsum = _mm_setzero_ps();
183 vvdwsum = _mm_setzero_ps();
185 /* Start inner kernel loop */
186 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
189 /* Get j neighbor index, and coordinate index */
194 j_coord_offsetA = DIM*jnrA;
195 j_coord_offsetB = DIM*jnrB;
196 j_coord_offsetC = DIM*jnrC;
197 j_coord_offsetD = DIM*jnrD;
199 /* load j atom coordinates */
200 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
201 x+j_coord_offsetC,x+j_coord_offsetD,
204 /* Calculate displacement vector */
205 dx00 = _mm_sub_ps(ix0,jx0);
206 dy00 = _mm_sub_ps(iy0,jy0);
207 dz00 = _mm_sub_ps(iz0,jz0);
209 /* Calculate squared distance and things based on it */
210 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
212 rinv00 = gmx_mm_invsqrt_ps(rsq00);
214 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
216 /* Load parameters for j particles */
217 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
218 charge+jnrC+0,charge+jnrD+0);
219 vdwjidx0A = 2*vdwtype[jnrA+0];
220 vdwjidx0B = 2*vdwtype[jnrB+0];
221 vdwjidx0C = 2*vdwtype[jnrC+0];
222 vdwjidx0D = 2*vdwtype[jnrD+0];
224 /**************************
225 * CALCULATE INTERACTIONS *
226 **************************/
228 if (gmx_mm_any_lt(rsq00,rcutoff2))
231 r00 = _mm_mul_ps(rsq00,rinv00);
233 /* Compute parameters for interactions between i and j atoms */
234 qq00 = _mm_mul_ps(iq0,jq0);
235 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
236 vdwparam+vdwioffset0+vdwjidx0B,
237 vdwparam+vdwioffset0+vdwjidx0C,
238 vdwparam+vdwioffset0+vdwjidx0D,
241 /* REACTION-FIELD ELECTROSTATICS */
242 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
243 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
245 /* LENNARD-JONES DISPERSION/REPULSION */
247 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
248 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
249 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
250 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
251 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
253 d = _mm_sub_ps(r00,rswitch);
254 d = _mm_max_ps(d,_mm_setzero_ps());
255 d2 = _mm_mul_ps(d,d);
256 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
258 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
260 /* Evaluate switch function */
261 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
262 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
263 vvdw = _mm_mul_ps(vvdw,sw);
264 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
266 /* Update potential sum for this i atom from the interaction with this j atom. */
267 velec = _mm_and_ps(velec,cutoff_mask);
268 velecsum = _mm_add_ps(velecsum,velec);
269 vvdw = _mm_and_ps(vvdw,cutoff_mask);
270 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
272 fscal = _mm_add_ps(felec,fvdw);
274 fscal = _mm_and_ps(fscal,cutoff_mask);
276 /* Calculate temporary vectorial force */
277 tx = _mm_mul_ps(fscal,dx00);
278 ty = _mm_mul_ps(fscal,dy00);
279 tz = _mm_mul_ps(fscal,dz00);
281 /* Update vectorial force */
282 fix0 = _mm_add_ps(fix0,tx);
283 fiy0 = _mm_add_ps(fiy0,ty);
284 fiz0 = _mm_add_ps(fiz0,tz);
286 fjptrA = f+j_coord_offsetA;
287 fjptrB = f+j_coord_offsetB;
288 fjptrC = f+j_coord_offsetC;
289 fjptrD = f+j_coord_offsetD;
290 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
294 /* Inner loop uses 70 flops */
300 /* Get j neighbor index, and coordinate index */
301 jnrlistA = jjnr[jidx];
302 jnrlistB = jjnr[jidx+1];
303 jnrlistC = jjnr[jidx+2];
304 jnrlistD = jjnr[jidx+3];
305 /* Sign of each element will be negative for non-real atoms.
306 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
307 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
309 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
310 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
311 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
312 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
313 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
314 j_coord_offsetA = DIM*jnrA;
315 j_coord_offsetB = DIM*jnrB;
316 j_coord_offsetC = DIM*jnrC;
317 j_coord_offsetD = DIM*jnrD;
319 /* load j atom coordinates */
320 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
321 x+j_coord_offsetC,x+j_coord_offsetD,
324 /* Calculate displacement vector */
325 dx00 = _mm_sub_ps(ix0,jx0);
326 dy00 = _mm_sub_ps(iy0,jy0);
327 dz00 = _mm_sub_ps(iz0,jz0);
329 /* Calculate squared distance and things based on it */
330 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
332 rinv00 = gmx_mm_invsqrt_ps(rsq00);
334 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
336 /* Load parameters for j particles */
337 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
338 charge+jnrC+0,charge+jnrD+0);
339 vdwjidx0A = 2*vdwtype[jnrA+0];
340 vdwjidx0B = 2*vdwtype[jnrB+0];
341 vdwjidx0C = 2*vdwtype[jnrC+0];
342 vdwjidx0D = 2*vdwtype[jnrD+0];
344 /**************************
345 * CALCULATE INTERACTIONS *
346 **************************/
348 if (gmx_mm_any_lt(rsq00,rcutoff2))
351 r00 = _mm_mul_ps(rsq00,rinv00);
352 r00 = _mm_andnot_ps(dummy_mask,r00);
354 /* Compute parameters for interactions between i and j atoms */
355 qq00 = _mm_mul_ps(iq0,jq0);
356 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
357 vdwparam+vdwioffset0+vdwjidx0B,
358 vdwparam+vdwioffset0+vdwjidx0C,
359 vdwparam+vdwioffset0+vdwjidx0D,
362 /* REACTION-FIELD ELECTROSTATICS */
363 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
364 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
366 /* LENNARD-JONES DISPERSION/REPULSION */
368 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
369 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
370 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
371 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
372 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
374 d = _mm_sub_ps(r00,rswitch);
375 d = _mm_max_ps(d,_mm_setzero_ps());
376 d2 = _mm_mul_ps(d,d);
377 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
379 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
381 /* Evaluate switch function */
382 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
383 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
384 vvdw = _mm_mul_ps(vvdw,sw);
385 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
387 /* Update potential sum for this i atom from the interaction with this j atom. */
388 velec = _mm_and_ps(velec,cutoff_mask);
389 velec = _mm_andnot_ps(dummy_mask,velec);
390 velecsum = _mm_add_ps(velecsum,velec);
391 vvdw = _mm_and_ps(vvdw,cutoff_mask);
392 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
393 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
395 fscal = _mm_add_ps(felec,fvdw);
397 fscal = _mm_and_ps(fscal,cutoff_mask);
399 fscal = _mm_andnot_ps(dummy_mask,fscal);
401 /* Calculate temporary vectorial force */
402 tx = _mm_mul_ps(fscal,dx00);
403 ty = _mm_mul_ps(fscal,dy00);
404 tz = _mm_mul_ps(fscal,dz00);
406 /* Update vectorial force */
407 fix0 = _mm_add_ps(fix0,tx);
408 fiy0 = _mm_add_ps(fiy0,ty);
409 fiz0 = _mm_add_ps(fiz0,tz);
411 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
412 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
413 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
414 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
415 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
419 /* Inner loop uses 71 flops */
422 /* End of innermost loop */
424 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
425 f+i_coord_offset,fshift+i_shift_offset);
428 /* Update potential energies */
429 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
430 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
432 /* Increment number of inner iterations */
433 inneriter += j_index_end - j_index_start;
435 /* Outer loop uses 9 flops */
438 /* Increment number of outer iterations */
441 /* Update outer/inner flops */
443 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*71);
446 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_sse4_1_single
447 * Electrostatics interaction: ReactionField
448 * VdW interaction: LennardJones
449 * Geometry: Particle-Particle
450 * Calculate force/pot: Force
453 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_sse4_1_single
454 (t_nblist * gmx_restrict nlist,
455 rvec * gmx_restrict xx,
456 rvec * gmx_restrict ff,
457 t_forcerec * gmx_restrict fr,
458 t_mdatoms * gmx_restrict mdatoms,
459 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
460 t_nrnb * gmx_restrict nrnb)
462 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
463 * just 0 for non-waters.
464 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
465 * jnr indices corresponding to data put in the four positions in the SIMD register.
467 int i_shift_offset,i_coord_offset,outeriter,inneriter;
468 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
469 int jnrA,jnrB,jnrC,jnrD;
470 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
471 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
472 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
474 real *shiftvec,*fshift,*x,*f;
475 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
477 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
479 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
480 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
481 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
482 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
483 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
486 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
489 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
490 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
491 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
492 real rswitch_scalar,d_scalar;
493 __m128 dummy_mask,cutoff_mask;
494 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
495 __m128 one = _mm_set1_ps(1.0);
496 __m128 two = _mm_set1_ps(2.0);
502 jindex = nlist->jindex;
504 shiftidx = nlist->shift;
506 shiftvec = fr->shift_vec[0];
507 fshift = fr->fshift[0];
508 facel = _mm_set1_ps(fr->epsfac);
509 charge = mdatoms->chargeA;
510 krf = _mm_set1_ps(fr->ic->k_rf);
511 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
512 crf = _mm_set1_ps(fr->ic->c_rf);
513 nvdwtype = fr->ntype;
515 vdwtype = mdatoms->typeA;
517 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
518 rcutoff_scalar = fr->rcoulomb;
519 rcutoff = _mm_set1_ps(rcutoff_scalar);
520 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
522 rswitch_scalar = fr->rvdw_switch;
523 rswitch = _mm_set1_ps(rswitch_scalar);
524 /* Setup switch parameters */
525 d_scalar = rcutoff_scalar-rswitch_scalar;
526 d = _mm_set1_ps(d_scalar);
527 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
528 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
529 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
530 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
531 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
532 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
534 /* Avoid stupid compiler warnings */
535 jnrA = jnrB = jnrC = jnrD = 0;
544 for(iidx=0;iidx<4*DIM;iidx++)
549 /* Start outer loop over neighborlists */
550 for(iidx=0; iidx<nri; iidx++)
552 /* Load shift vector for this list */
553 i_shift_offset = DIM*shiftidx[iidx];
555 /* Load limits for loop over neighbors */
556 j_index_start = jindex[iidx];
557 j_index_end = jindex[iidx+1];
559 /* Get outer coordinate index */
561 i_coord_offset = DIM*inr;
563 /* Load i particle coords and add shift vector */
564 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
566 fix0 = _mm_setzero_ps();
567 fiy0 = _mm_setzero_ps();
568 fiz0 = _mm_setzero_ps();
570 /* Load parameters for i particles */
571 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
572 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
574 /* Start inner kernel loop */
575 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
578 /* Get j neighbor index, and coordinate index */
583 j_coord_offsetA = DIM*jnrA;
584 j_coord_offsetB = DIM*jnrB;
585 j_coord_offsetC = DIM*jnrC;
586 j_coord_offsetD = DIM*jnrD;
588 /* load j atom coordinates */
589 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
590 x+j_coord_offsetC,x+j_coord_offsetD,
593 /* Calculate displacement vector */
594 dx00 = _mm_sub_ps(ix0,jx0);
595 dy00 = _mm_sub_ps(iy0,jy0);
596 dz00 = _mm_sub_ps(iz0,jz0);
598 /* Calculate squared distance and things based on it */
599 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
601 rinv00 = gmx_mm_invsqrt_ps(rsq00);
603 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
605 /* Load parameters for j particles */
606 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
607 charge+jnrC+0,charge+jnrD+0);
608 vdwjidx0A = 2*vdwtype[jnrA+0];
609 vdwjidx0B = 2*vdwtype[jnrB+0];
610 vdwjidx0C = 2*vdwtype[jnrC+0];
611 vdwjidx0D = 2*vdwtype[jnrD+0];
613 /**************************
614 * CALCULATE INTERACTIONS *
615 **************************/
617 if (gmx_mm_any_lt(rsq00,rcutoff2))
620 r00 = _mm_mul_ps(rsq00,rinv00);
622 /* Compute parameters for interactions between i and j atoms */
623 qq00 = _mm_mul_ps(iq0,jq0);
624 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
625 vdwparam+vdwioffset0+vdwjidx0B,
626 vdwparam+vdwioffset0+vdwjidx0C,
627 vdwparam+vdwioffset0+vdwjidx0D,
630 /* REACTION-FIELD ELECTROSTATICS */
631 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
633 /* LENNARD-JONES DISPERSION/REPULSION */
635 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
636 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
637 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
638 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
639 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
641 d = _mm_sub_ps(r00,rswitch);
642 d = _mm_max_ps(d,_mm_setzero_ps());
643 d2 = _mm_mul_ps(d,d);
644 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
646 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
648 /* Evaluate switch function */
649 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
650 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
651 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
653 fscal = _mm_add_ps(felec,fvdw);
655 fscal = _mm_and_ps(fscal,cutoff_mask);
657 /* Calculate temporary vectorial force */
658 tx = _mm_mul_ps(fscal,dx00);
659 ty = _mm_mul_ps(fscal,dy00);
660 tz = _mm_mul_ps(fscal,dz00);
662 /* Update vectorial force */
663 fix0 = _mm_add_ps(fix0,tx);
664 fiy0 = _mm_add_ps(fiy0,ty);
665 fiz0 = _mm_add_ps(fiz0,tz);
667 fjptrA = f+j_coord_offsetA;
668 fjptrB = f+j_coord_offsetB;
669 fjptrC = f+j_coord_offsetC;
670 fjptrD = f+j_coord_offsetD;
671 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
675 /* Inner loop uses 61 flops */
681 /* Get j neighbor index, and coordinate index */
682 jnrlistA = jjnr[jidx];
683 jnrlistB = jjnr[jidx+1];
684 jnrlistC = jjnr[jidx+2];
685 jnrlistD = jjnr[jidx+3];
686 /* Sign of each element will be negative for non-real atoms.
687 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
688 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
690 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
691 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
692 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
693 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
694 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
695 j_coord_offsetA = DIM*jnrA;
696 j_coord_offsetB = DIM*jnrB;
697 j_coord_offsetC = DIM*jnrC;
698 j_coord_offsetD = DIM*jnrD;
700 /* load j atom coordinates */
701 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
702 x+j_coord_offsetC,x+j_coord_offsetD,
705 /* Calculate displacement vector */
706 dx00 = _mm_sub_ps(ix0,jx0);
707 dy00 = _mm_sub_ps(iy0,jy0);
708 dz00 = _mm_sub_ps(iz0,jz0);
710 /* Calculate squared distance and things based on it */
711 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
713 rinv00 = gmx_mm_invsqrt_ps(rsq00);
715 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
717 /* Load parameters for j particles */
718 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
719 charge+jnrC+0,charge+jnrD+0);
720 vdwjidx0A = 2*vdwtype[jnrA+0];
721 vdwjidx0B = 2*vdwtype[jnrB+0];
722 vdwjidx0C = 2*vdwtype[jnrC+0];
723 vdwjidx0D = 2*vdwtype[jnrD+0];
725 /**************************
726 * CALCULATE INTERACTIONS *
727 **************************/
729 if (gmx_mm_any_lt(rsq00,rcutoff2))
732 r00 = _mm_mul_ps(rsq00,rinv00);
733 r00 = _mm_andnot_ps(dummy_mask,r00);
735 /* Compute parameters for interactions between i and j atoms */
736 qq00 = _mm_mul_ps(iq0,jq0);
737 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
738 vdwparam+vdwioffset0+vdwjidx0B,
739 vdwparam+vdwioffset0+vdwjidx0C,
740 vdwparam+vdwioffset0+vdwjidx0D,
743 /* REACTION-FIELD ELECTROSTATICS */
744 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
746 /* LENNARD-JONES DISPERSION/REPULSION */
748 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
749 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
750 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
751 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
752 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
754 d = _mm_sub_ps(r00,rswitch);
755 d = _mm_max_ps(d,_mm_setzero_ps());
756 d2 = _mm_mul_ps(d,d);
757 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
759 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
761 /* Evaluate switch function */
762 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
763 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
764 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
766 fscal = _mm_add_ps(felec,fvdw);
768 fscal = _mm_and_ps(fscal,cutoff_mask);
770 fscal = _mm_andnot_ps(dummy_mask,fscal);
772 /* Calculate temporary vectorial force */
773 tx = _mm_mul_ps(fscal,dx00);
774 ty = _mm_mul_ps(fscal,dy00);
775 tz = _mm_mul_ps(fscal,dz00);
777 /* Update vectorial force */
778 fix0 = _mm_add_ps(fix0,tx);
779 fiy0 = _mm_add_ps(fiy0,ty);
780 fiz0 = _mm_add_ps(fiz0,tz);
782 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
783 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
784 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
785 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
786 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
790 /* Inner loop uses 62 flops */
793 /* End of innermost loop */
795 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
796 f+i_coord_offset,fshift+i_shift_offset);
798 /* Increment number of inner iterations */
799 inneriter += j_index_end - j_index_start;
801 /* Outer loop uses 7 flops */
804 /* Increment number of outer iterations */
807 /* Update outer/inner flops */
809 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*62);