2 * Note: this file was generated by the Gromacs sse4_1_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_sse4_1_single.h"
34 #include "kernelutil_x86_sse4_1_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_sse4_1_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_sse4_1_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
77 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
78 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
79 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
80 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
81 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
82 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
83 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
86 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
89 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
90 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
91 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
92 real rswitch_scalar,d_scalar;
93 __m128 dummy_mask,cutoff_mask;
94 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
95 __m128 one = _mm_set1_ps(1.0);
96 __m128 two = _mm_set1_ps(2.0);
102 jindex = nlist->jindex;
104 shiftidx = nlist->shift;
106 shiftvec = fr->shift_vec[0];
107 fshift = fr->fshift[0];
108 facel = _mm_set1_ps(fr->epsfac);
109 charge = mdatoms->chargeA;
110 krf = _mm_set1_ps(fr->ic->k_rf);
111 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
112 crf = _mm_set1_ps(fr->ic->c_rf);
113 nvdwtype = fr->ntype;
115 vdwtype = mdatoms->typeA;
117 /* Setup water-specific parameters */
118 inr = nlist->iinr[0];
119 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
120 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
121 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
122 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
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_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
172 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
174 fix0 = _mm_setzero_ps();
175 fiy0 = _mm_setzero_ps();
176 fiz0 = _mm_setzero_ps();
177 fix1 = _mm_setzero_ps();
178 fiy1 = _mm_setzero_ps();
179 fiz1 = _mm_setzero_ps();
180 fix2 = _mm_setzero_ps();
181 fiy2 = _mm_setzero_ps();
182 fiz2 = _mm_setzero_ps();
183 fix3 = _mm_setzero_ps();
184 fiy3 = _mm_setzero_ps();
185 fiz3 = _mm_setzero_ps();
187 /* Reset potential sums */
188 velecsum = _mm_setzero_ps();
189 vvdwsum = _mm_setzero_ps();
191 /* Start inner kernel loop */
192 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
195 /* Get j neighbor index, and coordinate index */
200 j_coord_offsetA = DIM*jnrA;
201 j_coord_offsetB = DIM*jnrB;
202 j_coord_offsetC = DIM*jnrC;
203 j_coord_offsetD = DIM*jnrD;
205 /* load j atom coordinates */
206 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
207 x+j_coord_offsetC,x+j_coord_offsetD,
210 /* Calculate displacement vector */
211 dx00 = _mm_sub_ps(ix0,jx0);
212 dy00 = _mm_sub_ps(iy0,jy0);
213 dz00 = _mm_sub_ps(iz0,jz0);
214 dx10 = _mm_sub_ps(ix1,jx0);
215 dy10 = _mm_sub_ps(iy1,jy0);
216 dz10 = _mm_sub_ps(iz1,jz0);
217 dx20 = _mm_sub_ps(ix2,jx0);
218 dy20 = _mm_sub_ps(iy2,jy0);
219 dz20 = _mm_sub_ps(iz2,jz0);
220 dx30 = _mm_sub_ps(ix3,jx0);
221 dy30 = _mm_sub_ps(iy3,jy0);
222 dz30 = _mm_sub_ps(iz3,jz0);
224 /* Calculate squared distance and things based on it */
225 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
226 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
227 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
228 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
230 rinv00 = gmx_mm_invsqrt_ps(rsq00);
231 rinv10 = gmx_mm_invsqrt_ps(rsq10);
232 rinv20 = gmx_mm_invsqrt_ps(rsq20);
233 rinv30 = gmx_mm_invsqrt_ps(rsq30);
235 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
236 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
237 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
238 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
240 /* Load parameters for j particles */
241 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
242 charge+jnrC+0,charge+jnrD+0);
243 vdwjidx0A = 2*vdwtype[jnrA+0];
244 vdwjidx0B = 2*vdwtype[jnrB+0];
245 vdwjidx0C = 2*vdwtype[jnrC+0];
246 vdwjidx0D = 2*vdwtype[jnrD+0];
248 fjx0 = _mm_setzero_ps();
249 fjy0 = _mm_setzero_ps();
250 fjz0 = _mm_setzero_ps();
252 /**************************
253 * CALCULATE INTERACTIONS *
254 **************************/
256 if (gmx_mm_any_lt(rsq00,rcutoff2))
259 r00 = _mm_mul_ps(rsq00,rinv00);
261 /* Compute parameters for interactions between i and j atoms */
262 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
263 vdwparam+vdwioffset0+vdwjidx0B,
264 vdwparam+vdwioffset0+vdwjidx0C,
265 vdwparam+vdwioffset0+vdwjidx0D,
268 /* LENNARD-JONES DISPERSION/REPULSION */
270 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
271 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
272 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
273 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
274 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
276 d = _mm_sub_ps(r00,rswitch);
277 d = _mm_max_ps(d,_mm_setzero_ps());
278 d2 = _mm_mul_ps(d,d);
279 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)))))));
281 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
283 /* Evaluate switch function */
284 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
285 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
286 vvdw = _mm_mul_ps(vvdw,sw);
287 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
289 /* Update potential sum for this i atom from the interaction with this j atom. */
290 vvdw = _mm_and_ps(vvdw,cutoff_mask);
291 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
295 fscal = _mm_and_ps(fscal,cutoff_mask);
297 /* Calculate temporary vectorial force */
298 tx = _mm_mul_ps(fscal,dx00);
299 ty = _mm_mul_ps(fscal,dy00);
300 tz = _mm_mul_ps(fscal,dz00);
302 /* Update vectorial force */
303 fix0 = _mm_add_ps(fix0,tx);
304 fiy0 = _mm_add_ps(fiy0,ty);
305 fiz0 = _mm_add_ps(fiz0,tz);
307 fjx0 = _mm_add_ps(fjx0,tx);
308 fjy0 = _mm_add_ps(fjy0,ty);
309 fjz0 = _mm_add_ps(fjz0,tz);
313 /**************************
314 * CALCULATE INTERACTIONS *
315 **************************/
317 if (gmx_mm_any_lt(rsq10,rcutoff2))
320 /* Compute parameters for interactions between i and j atoms */
321 qq10 = _mm_mul_ps(iq1,jq0);
323 /* REACTION-FIELD ELECTROSTATICS */
324 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
325 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
327 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
329 /* Update potential sum for this i atom from the interaction with this j atom. */
330 velec = _mm_and_ps(velec,cutoff_mask);
331 velecsum = _mm_add_ps(velecsum,velec);
335 fscal = _mm_and_ps(fscal,cutoff_mask);
337 /* Calculate temporary vectorial force */
338 tx = _mm_mul_ps(fscal,dx10);
339 ty = _mm_mul_ps(fscal,dy10);
340 tz = _mm_mul_ps(fscal,dz10);
342 /* Update vectorial force */
343 fix1 = _mm_add_ps(fix1,tx);
344 fiy1 = _mm_add_ps(fiy1,ty);
345 fiz1 = _mm_add_ps(fiz1,tz);
347 fjx0 = _mm_add_ps(fjx0,tx);
348 fjy0 = _mm_add_ps(fjy0,ty);
349 fjz0 = _mm_add_ps(fjz0,tz);
353 /**************************
354 * CALCULATE INTERACTIONS *
355 **************************/
357 if (gmx_mm_any_lt(rsq20,rcutoff2))
360 /* Compute parameters for interactions between i and j atoms */
361 qq20 = _mm_mul_ps(iq2,jq0);
363 /* REACTION-FIELD ELECTROSTATICS */
364 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
365 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
367 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
369 /* Update potential sum for this i atom from the interaction with this j atom. */
370 velec = _mm_and_ps(velec,cutoff_mask);
371 velecsum = _mm_add_ps(velecsum,velec);
375 fscal = _mm_and_ps(fscal,cutoff_mask);
377 /* Calculate temporary vectorial force */
378 tx = _mm_mul_ps(fscal,dx20);
379 ty = _mm_mul_ps(fscal,dy20);
380 tz = _mm_mul_ps(fscal,dz20);
382 /* Update vectorial force */
383 fix2 = _mm_add_ps(fix2,tx);
384 fiy2 = _mm_add_ps(fiy2,ty);
385 fiz2 = _mm_add_ps(fiz2,tz);
387 fjx0 = _mm_add_ps(fjx0,tx);
388 fjy0 = _mm_add_ps(fjy0,ty);
389 fjz0 = _mm_add_ps(fjz0,tz);
393 /**************************
394 * CALCULATE INTERACTIONS *
395 **************************/
397 if (gmx_mm_any_lt(rsq30,rcutoff2))
400 /* Compute parameters for interactions between i and j atoms */
401 qq30 = _mm_mul_ps(iq3,jq0);
403 /* REACTION-FIELD ELECTROSTATICS */
404 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
405 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
407 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
409 /* Update potential sum for this i atom from the interaction with this j atom. */
410 velec = _mm_and_ps(velec,cutoff_mask);
411 velecsum = _mm_add_ps(velecsum,velec);
415 fscal = _mm_and_ps(fscal,cutoff_mask);
417 /* Calculate temporary vectorial force */
418 tx = _mm_mul_ps(fscal,dx30);
419 ty = _mm_mul_ps(fscal,dy30);
420 tz = _mm_mul_ps(fscal,dz30);
422 /* Update vectorial force */
423 fix3 = _mm_add_ps(fix3,tx);
424 fiy3 = _mm_add_ps(fiy3,ty);
425 fiz3 = _mm_add_ps(fiz3,tz);
427 fjx0 = _mm_add_ps(fjx0,tx);
428 fjy0 = _mm_add_ps(fjy0,ty);
429 fjz0 = _mm_add_ps(fjz0,tz);
433 fjptrA = f+j_coord_offsetA;
434 fjptrB = f+j_coord_offsetB;
435 fjptrC = f+j_coord_offsetC;
436 fjptrD = f+j_coord_offsetD;
438 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
440 /* Inner loop uses 167 flops */
446 /* Get j neighbor index, and coordinate index */
447 jnrlistA = jjnr[jidx];
448 jnrlistB = jjnr[jidx+1];
449 jnrlistC = jjnr[jidx+2];
450 jnrlistD = jjnr[jidx+3];
451 /* Sign of each element will be negative for non-real atoms.
452 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
453 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
455 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
456 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
457 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
458 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
459 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
460 j_coord_offsetA = DIM*jnrA;
461 j_coord_offsetB = DIM*jnrB;
462 j_coord_offsetC = DIM*jnrC;
463 j_coord_offsetD = DIM*jnrD;
465 /* load j atom coordinates */
466 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
467 x+j_coord_offsetC,x+j_coord_offsetD,
470 /* Calculate displacement vector */
471 dx00 = _mm_sub_ps(ix0,jx0);
472 dy00 = _mm_sub_ps(iy0,jy0);
473 dz00 = _mm_sub_ps(iz0,jz0);
474 dx10 = _mm_sub_ps(ix1,jx0);
475 dy10 = _mm_sub_ps(iy1,jy0);
476 dz10 = _mm_sub_ps(iz1,jz0);
477 dx20 = _mm_sub_ps(ix2,jx0);
478 dy20 = _mm_sub_ps(iy2,jy0);
479 dz20 = _mm_sub_ps(iz2,jz0);
480 dx30 = _mm_sub_ps(ix3,jx0);
481 dy30 = _mm_sub_ps(iy3,jy0);
482 dz30 = _mm_sub_ps(iz3,jz0);
484 /* Calculate squared distance and things based on it */
485 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
486 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
487 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
488 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
490 rinv00 = gmx_mm_invsqrt_ps(rsq00);
491 rinv10 = gmx_mm_invsqrt_ps(rsq10);
492 rinv20 = gmx_mm_invsqrt_ps(rsq20);
493 rinv30 = gmx_mm_invsqrt_ps(rsq30);
495 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
496 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
497 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
498 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
500 /* Load parameters for j particles */
501 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
502 charge+jnrC+0,charge+jnrD+0);
503 vdwjidx0A = 2*vdwtype[jnrA+0];
504 vdwjidx0B = 2*vdwtype[jnrB+0];
505 vdwjidx0C = 2*vdwtype[jnrC+0];
506 vdwjidx0D = 2*vdwtype[jnrD+0];
508 fjx0 = _mm_setzero_ps();
509 fjy0 = _mm_setzero_ps();
510 fjz0 = _mm_setzero_ps();
512 /**************************
513 * CALCULATE INTERACTIONS *
514 **************************/
516 if (gmx_mm_any_lt(rsq00,rcutoff2))
519 r00 = _mm_mul_ps(rsq00,rinv00);
520 r00 = _mm_andnot_ps(dummy_mask,r00);
522 /* Compute parameters for interactions between i and j atoms */
523 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
524 vdwparam+vdwioffset0+vdwjidx0B,
525 vdwparam+vdwioffset0+vdwjidx0C,
526 vdwparam+vdwioffset0+vdwjidx0D,
529 /* LENNARD-JONES DISPERSION/REPULSION */
531 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
532 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
533 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
534 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
535 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
537 d = _mm_sub_ps(r00,rswitch);
538 d = _mm_max_ps(d,_mm_setzero_ps());
539 d2 = _mm_mul_ps(d,d);
540 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)))))));
542 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
544 /* Evaluate switch function */
545 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
546 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
547 vvdw = _mm_mul_ps(vvdw,sw);
548 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
550 /* Update potential sum for this i atom from the interaction with this j atom. */
551 vvdw = _mm_and_ps(vvdw,cutoff_mask);
552 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
553 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
557 fscal = _mm_and_ps(fscal,cutoff_mask);
559 fscal = _mm_andnot_ps(dummy_mask,fscal);
561 /* Calculate temporary vectorial force */
562 tx = _mm_mul_ps(fscal,dx00);
563 ty = _mm_mul_ps(fscal,dy00);
564 tz = _mm_mul_ps(fscal,dz00);
566 /* Update vectorial force */
567 fix0 = _mm_add_ps(fix0,tx);
568 fiy0 = _mm_add_ps(fiy0,ty);
569 fiz0 = _mm_add_ps(fiz0,tz);
571 fjx0 = _mm_add_ps(fjx0,tx);
572 fjy0 = _mm_add_ps(fjy0,ty);
573 fjz0 = _mm_add_ps(fjz0,tz);
577 /**************************
578 * CALCULATE INTERACTIONS *
579 **************************/
581 if (gmx_mm_any_lt(rsq10,rcutoff2))
584 /* Compute parameters for interactions between i and j atoms */
585 qq10 = _mm_mul_ps(iq1,jq0);
587 /* REACTION-FIELD ELECTROSTATICS */
588 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
589 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
591 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
593 /* Update potential sum for this i atom from the interaction with this j atom. */
594 velec = _mm_and_ps(velec,cutoff_mask);
595 velec = _mm_andnot_ps(dummy_mask,velec);
596 velecsum = _mm_add_ps(velecsum,velec);
600 fscal = _mm_and_ps(fscal,cutoff_mask);
602 fscal = _mm_andnot_ps(dummy_mask,fscal);
604 /* Calculate temporary vectorial force */
605 tx = _mm_mul_ps(fscal,dx10);
606 ty = _mm_mul_ps(fscal,dy10);
607 tz = _mm_mul_ps(fscal,dz10);
609 /* Update vectorial force */
610 fix1 = _mm_add_ps(fix1,tx);
611 fiy1 = _mm_add_ps(fiy1,ty);
612 fiz1 = _mm_add_ps(fiz1,tz);
614 fjx0 = _mm_add_ps(fjx0,tx);
615 fjy0 = _mm_add_ps(fjy0,ty);
616 fjz0 = _mm_add_ps(fjz0,tz);
620 /**************************
621 * CALCULATE INTERACTIONS *
622 **************************/
624 if (gmx_mm_any_lt(rsq20,rcutoff2))
627 /* Compute parameters for interactions between i and j atoms */
628 qq20 = _mm_mul_ps(iq2,jq0);
630 /* REACTION-FIELD ELECTROSTATICS */
631 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
632 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
634 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
636 /* Update potential sum for this i atom from the interaction with this j atom. */
637 velec = _mm_and_ps(velec,cutoff_mask);
638 velec = _mm_andnot_ps(dummy_mask,velec);
639 velecsum = _mm_add_ps(velecsum,velec);
643 fscal = _mm_and_ps(fscal,cutoff_mask);
645 fscal = _mm_andnot_ps(dummy_mask,fscal);
647 /* Calculate temporary vectorial force */
648 tx = _mm_mul_ps(fscal,dx20);
649 ty = _mm_mul_ps(fscal,dy20);
650 tz = _mm_mul_ps(fscal,dz20);
652 /* Update vectorial force */
653 fix2 = _mm_add_ps(fix2,tx);
654 fiy2 = _mm_add_ps(fiy2,ty);
655 fiz2 = _mm_add_ps(fiz2,tz);
657 fjx0 = _mm_add_ps(fjx0,tx);
658 fjy0 = _mm_add_ps(fjy0,ty);
659 fjz0 = _mm_add_ps(fjz0,tz);
663 /**************************
664 * CALCULATE INTERACTIONS *
665 **************************/
667 if (gmx_mm_any_lt(rsq30,rcutoff2))
670 /* Compute parameters for interactions between i and j atoms */
671 qq30 = _mm_mul_ps(iq3,jq0);
673 /* REACTION-FIELD ELECTROSTATICS */
674 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
675 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
677 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
679 /* Update potential sum for this i atom from the interaction with this j atom. */
680 velec = _mm_and_ps(velec,cutoff_mask);
681 velec = _mm_andnot_ps(dummy_mask,velec);
682 velecsum = _mm_add_ps(velecsum,velec);
686 fscal = _mm_and_ps(fscal,cutoff_mask);
688 fscal = _mm_andnot_ps(dummy_mask,fscal);
690 /* Calculate temporary vectorial force */
691 tx = _mm_mul_ps(fscal,dx30);
692 ty = _mm_mul_ps(fscal,dy30);
693 tz = _mm_mul_ps(fscal,dz30);
695 /* Update vectorial force */
696 fix3 = _mm_add_ps(fix3,tx);
697 fiy3 = _mm_add_ps(fiy3,ty);
698 fiz3 = _mm_add_ps(fiz3,tz);
700 fjx0 = _mm_add_ps(fjx0,tx);
701 fjy0 = _mm_add_ps(fjy0,ty);
702 fjz0 = _mm_add_ps(fjz0,tz);
706 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
707 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
708 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
709 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
711 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
713 /* Inner loop uses 168 flops */
716 /* End of innermost loop */
718 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
719 f+i_coord_offset,fshift+i_shift_offset);
722 /* Update potential energies */
723 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
724 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
726 /* Increment number of inner iterations */
727 inneriter += j_index_end - j_index_start;
729 /* Outer loop uses 26 flops */
732 /* Increment number of outer iterations */
735 /* Update outer/inner flops */
737 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*168);
740 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sse4_1_single
741 * Electrostatics interaction: ReactionField
742 * VdW interaction: LennardJones
743 * Geometry: Water4-Particle
744 * Calculate force/pot: Force
747 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sse4_1_single
748 (t_nblist * gmx_restrict nlist,
749 rvec * gmx_restrict xx,
750 rvec * gmx_restrict ff,
751 t_forcerec * gmx_restrict fr,
752 t_mdatoms * gmx_restrict mdatoms,
753 nb_kernel_data_t * gmx_restrict kernel_data,
754 t_nrnb * gmx_restrict nrnb)
756 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
757 * just 0 for non-waters.
758 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
759 * jnr indices corresponding to data put in the four positions in the SIMD register.
761 int i_shift_offset,i_coord_offset,outeriter,inneriter;
762 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
763 int jnrA,jnrB,jnrC,jnrD;
764 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
765 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
766 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
768 real *shiftvec,*fshift,*x,*f;
769 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
771 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
773 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
775 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
777 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
779 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
780 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
781 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
782 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
783 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
784 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
785 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
786 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
789 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
792 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
793 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
794 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
795 real rswitch_scalar,d_scalar;
796 __m128 dummy_mask,cutoff_mask;
797 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
798 __m128 one = _mm_set1_ps(1.0);
799 __m128 two = _mm_set1_ps(2.0);
805 jindex = nlist->jindex;
807 shiftidx = nlist->shift;
809 shiftvec = fr->shift_vec[0];
810 fshift = fr->fshift[0];
811 facel = _mm_set1_ps(fr->epsfac);
812 charge = mdatoms->chargeA;
813 krf = _mm_set1_ps(fr->ic->k_rf);
814 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
815 crf = _mm_set1_ps(fr->ic->c_rf);
816 nvdwtype = fr->ntype;
818 vdwtype = mdatoms->typeA;
820 /* Setup water-specific parameters */
821 inr = nlist->iinr[0];
822 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
823 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
824 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
825 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
827 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
828 rcutoff_scalar = fr->rcoulomb;
829 rcutoff = _mm_set1_ps(rcutoff_scalar);
830 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
832 rswitch_scalar = fr->rvdw_switch;
833 rswitch = _mm_set1_ps(rswitch_scalar);
834 /* Setup switch parameters */
835 d_scalar = rcutoff_scalar-rswitch_scalar;
836 d = _mm_set1_ps(d_scalar);
837 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
838 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
839 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
840 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
841 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
842 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
844 /* Avoid stupid compiler warnings */
845 jnrA = jnrB = jnrC = jnrD = 0;
854 for(iidx=0;iidx<4*DIM;iidx++)
859 /* Start outer loop over neighborlists */
860 for(iidx=0; iidx<nri; iidx++)
862 /* Load shift vector for this list */
863 i_shift_offset = DIM*shiftidx[iidx];
865 /* Load limits for loop over neighbors */
866 j_index_start = jindex[iidx];
867 j_index_end = jindex[iidx+1];
869 /* Get outer coordinate index */
871 i_coord_offset = DIM*inr;
873 /* Load i particle coords and add shift vector */
874 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
875 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
877 fix0 = _mm_setzero_ps();
878 fiy0 = _mm_setzero_ps();
879 fiz0 = _mm_setzero_ps();
880 fix1 = _mm_setzero_ps();
881 fiy1 = _mm_setzero_ps();
882 fiz1 = _mm_setzero_ps();
883 fix2 = _mm_setzero_ps();
884 fiy2 = _mm_setzero_ps();
885 fiz2 = _mm_setzero_ps();
886 fix3 = _mm_setzero_ps();
887 fiy3 = _mm_setzero_ps();
888 fiz3 = _mm_setzero_ps();
890 /* Start inner kernel loop */
891 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
894 /* Get j neighbor index, and coordinate index */
899 j_coord_offsetA = DIM*jnrA;
900 j_coord_offsetB = DIM*jnrB;
901 j_coord_offsetC = DIM*jnrC;
902 j_coord_offsetD = DIM*jnrD;
904 /* load j atom coordinates */
905 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
906 x+j_coord_offsetC,x+j_coord_offsetD,
909 /* Calculate displacement vector */
910 dx00 = _mm_sub_ps(ix0,jx0);
911 dy00 = _mm_sub_ps(iy0,jy0);
912 dz00 = _mm_sub_ps(iz0,jz0);
913 dx10 = _mm_sub_ps(ix1,jx0);
914 dy10 = _mm_sub_ps(iy1,jy0);
915 dz10 = _mm_sub_ps(iz1,jz0);
916 dx20 = _mm_sub_ps(ix2,jx0);
917 dy20 = _mm_sub_ps(iy2,jy0);
918 dz20 = _mm_sub_ps(iz2,jz0);
919 dx30 = _mm_sub_ps(ix3,jx0);
920 dy30 = _mm_sub_ps(iy3,jy0);
921 dz30 = _mm_sub_ps(iz3,jz0);
923 /* Calculate squared distance and things based on it */
924 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
925 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
926 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
927 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
929 rinv00 = gmx_mm_invsqrt_ps(rsq00);
930 rinv10 = gmx_mm_invsqrt_ps(rsq10);
931 rinv20 = gmx_mm_invsqrt_ps(rsq20);
932 rinv30 = gmx_mm_invsqrt_ps(rsq30);
934 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
935 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
936 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
937 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
939 /* Load parameters for j particles */
940 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
941 charge+jnrC+0,charge+jnrD+0);
942 vdwjidx0A = 2*vdwtype[jnrA+0];
943 vdwjidx0B = 2*vdwtype[jnrB+0];
944 vdwjidx0C = 2*vdwtype[jnrC+0];
945 vdwjidx0D = 2*vdwtype[jnrD+0];
947 fjx0 = _mm_setzero_ps();
948 fjy0 = _mm_setzero_ps();
949 fjz0 = _mm_setzero_ps();
951 /**************************
952 * CALCULATE INTERACTIONS *
953 **************************/
955 if (gmx_mm_any_lt(rsq00,rcutoff2))
958 r00 = _mm_mul_ps(rsq00,rinv00);
960 /* Compute parameters for interactions between i and j atoms */
961 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
962 vdwparam+vdwioffset0+vdwjidx0B,
963 vdwparam+vdwioffset0+vdwjidx0C,
964 vdwparam+vdwioffset0+vdwjidx0D,
967 /* LENNARD-JONES DISPERSION/REPULSION */
969 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
970 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
971 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
972 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
973 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
975 d = _mm_sub_ps(r00,rswitch);
976 d = _mm_max_ps(d,_mm_setzero_ps());
977 d2 = _mm_mul_ps(d,d);
978 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)))))));
980 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
982 /* Evaluate switch function */
983 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
984 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
985 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
989 fscal = _mm_and_ps(fscal,cutoff_mask);
991 /* Calculate temporary vectorial force */
992 tx = _mm_mul_ps(fscal,dx00);
993 ty = _mm_mul_ps(fscal,dy00);
994 tz = _mm_mul_ps(fscal,dz00);
996 /* Update vectorial force */
997 fix0 = _mm_add_ps(fix0,tx);
998 fiy0 = _mm_add_ps(fiy0,ty);
999 fiz0 = _mm_add_ps(fiz0,tz);
1001 fjx0 = _mm_add_ps(fjx0,tx);
1002 fjy0 = _mm_add_ps(fjy0,ty);
1003 fjz0 = _mm_add_ps(fjz0,tz);
1007 /**************************
1008 * CALCULATE INTERACTIONS *
1009 **************************/
1011 if (gmx_mm_any_lt(rsq10,rcutoff2))
1014 /* Compute parameters for interactions between i and j atoms */
1015 qq10 = _mm_mul_ps(iq1,jq0);
1017 /* REACTION-FIELD ELECTROSTATICS */
1018 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1020 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1024 fscal = _mm_and_ps(fscal,cutoff_mask);
1026 /* Calculate temporary vectorial force */
1027 tx = _mm_mul_ps(fscal,dx10);
1028 ty = _mm_mul_ps(fscal,dy10);
1029 tz = _mm_mul_ps(fscal,dz10);
1031 /* Update vectorial force */
1032 fix1 = _mm_add_ps(fix1,tx);
1033 fiy1 = _mm_add_ps(fiy1,ty);
1034 fiz1 = _mm_add_ps(fiz1,tz);
1036 fjx0 = _mm_add_ps(fjx0,tx);
1037 fjy0 = _mm_add_ps(fjy0,ty);
1038 fjz0 = _mm_add_ps(fjz0,tz);
1042 /**************************
1043 * CALCULATE INTERACTIONS *
1044 **************************/
1046 if (gmx_mm_any_lt(rsq20,rcutoff2))
1049 /* Compute parameters for interactions between i and j atoms */
1050 qq20 = _mm_mul_ps(iq2,jq0);
1052 /* REACTION-FIELD ELECTROSTATICS */
1053 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1055 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1059 fscal = _mm_and_ps(fscal,cutoff_mask);
1061 /* Calculate temporary vectorial force */
1062 tx = _mm_mul_ps(fscal,dx20);
1063 ty = _mm_mul_ps(fscal,dy20);
1064 tz = _mm_mul_ps(fscal,dz20);
1066 /* Update vectorial force */
1067 fix2 = _mm_add_ps(fix2,tx);
1068 fiy2 = _mm_add_ps(fiy2,ty);
1069 fiz2 = _mm_add_ps(fiz2,tz);
1071 fjx0 = _mm_add_ps(fjx0,tx);
1072 fjy0 = _mm_add_ps(fjy0,ty);
1073 fjz0 = _mm_add_ps(fjz0,tz);
1077 /**************************
1078 * CALCULATE INTERACTIONS *
1079 **************************/
1081 if (gmx_mm_any_lt(rsq30,rcutoff2))
1084 /* Compute parameters for interactions between i and j atoms */
1085 qq30 = _mm_mul_ps(iq3,jq0);
1087 /* REACTION-FIELD ELECTROSTATICS */
1088 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1090 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1094 fscal = _mm_and_ps(fscal,cutoff_mask);
1096 /* Calculate temporary vectorial force */
1097 tx = _mm_mul_ps(fscal,dx30);
1098 ty = _mm_mul_ps(fscal,dy30);
1099 tz = _mm_mul_ps(fscal,dz30);
1101 /* Update vectorial force */
1102 fix3 = _mm_add_ps(fix3,tx);
1103 fiy3 = _mm_add_ps(fiy3,ty);
1104 fiz3 = _mm_add_ps(fiz3,tz);
1106 fjx0 = _mm_add_ps(fjx0,tx);
1107 fjy0 = _mm_add_ps(fjy0,ty);
1108 fjz0 = _mm_add_ps(fjz0,tz);
1112 fjptrA = f+j_coord_offsetA;
1113 fjptrB = f+j_coord_offsetB;
1114 fjptrC = f+j_coord_offsetC;
1115 fjptrD = f+j_coord_offsetD;
1117 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1119 /* Inner loop uses 146 flops */
1122 if(jidx<j_index_end)
1125 /* Get j neighbor index, and coordinate index */
1126 jnrlistA = jjnr[jidx];
1127 jnrlistB = jjnr[jidx+1];
1128 jnrlistC = jjnr[jidx+2];
1129 jnrlistD = jjnr[jidx+3];
1130 /* Sign of each element will be negative for non-real atoms.
1131 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1132 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1134 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1135 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1136 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1137 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1138 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1139 j_coord_offsetA = DIM*jnrA;
1140 j_coord_offsetB = DIM*jnrB;
1141 j_coord_offsetC = DIM*jnrC;
1142 j_coord_offsetD = DIM*jnrD;
1144 /* load j atom coordinates */
1145 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1146 x+j_coord_offsetC,x+j_coord_offsetD,
1149 /* Calculate displacement vector */
1150 dx00 = _mm_sub_ps(ix0,jx0);
1151 dy00 = _mm_sub_ps(iy0,jy0);
1152 dz00 = _mm_sub_ps(iz0,jz0);
1153 dx10 = _mm_sub_ps(ix1,jx0);
1154 dy10 = _mm_sub_ps(iy1,jy0);
1155 dz10 = _mm_sub_ps(iz1,jz0);
1156 dx20 = _mm_sub_ps(ix2,jx0);
1157 dy20 = _mm_sub_ps(iy2,jy0);
1158 dz20 = _mm_sub_ps(iz2,jz0);
1159 dx30 = _mm_sub_ps(ix3,jx0);
1160 dy30 = _mm_sub_ps(iy3,jy0);
1161 dz30 = _mm_sub_ps(iz3,jz0);
1163 /* Calculate squared distance and things based on it */
1164 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1165 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1166 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1167 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1169 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1170 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1171 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1172 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1174 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1175 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1176 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1177 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1179 /* Load parameters for j particles */
1180 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1181 charge+jnrC+0,charge+jnrD+0);
1182 vdwjidx0A = 2*vdwtype[jnrA+0];
1183 vdwjidx0B = 2*vdwtype[jnrB+0];
1184 vdwjidx0C = 2*vdwtype[jnrC+0];
1185 vdwjidx0D = 2*vdwtype[jnrD+0];
1187 fjx0 = _mm_setzero_ps();
1188 fjy0 = _mm_setzero_ps();
1189 fjz0 = _mm_setzero_ps();
1191 /**************************
1192 * CALCULATE INTERACTIONS *
1193 **************************/
1195 if (gmx_mm_any_lt(rsq00,rcutoff2))
1198 r00 = _mm_mul_ps(rsq00,rinv00);
1199 r00 = _mm_andnot_ps(dummy_mask,r00);
1201 /* Compute parameters for interactions between i and j atoms */
1202 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1203 vdwparam+vdwioffset0+vdwjidx0B,
1204 vdwparam+vdwioffset0+vdwjidx0C,
1205 vdwparam+vdwioffset0+vdwjidx0D,
1208 /* LENNARD-JONES DISPERSION/REPULSION */
1210 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1211 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1212 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1213 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1214 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1216 d = _mm_sub_ps(r00,rswitch);
1217 d = _mm_max_ps(d,_mm_setzero_ps());
1218 d2 = _mm_mul_ps(d,d);
1219 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)))))));
1221 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1223 /* Evaluate switch function */
1224 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1225 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1226 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1230 fscal = _mm_and_ps(fscal,cutoff_mask);
1232 fscal = _mm_andnot_ps(dummy_mask,fscal);
1234 /* Calculate temporary vectorial force */
1235 tx = _mm_mul_ps(fscal,dx00);
1236 ty = _mm_mul_ps(fscal,dy00);
1237 tz = _mm_mul_ps(fscal,dz00);
1239 /* Update vectorial force */
1240 fix0 = _mm_add_ps(fix0,tx);
1241 fiy0 = _mm_add_ps(fiy0,ty);
1242 fiz0 = _mm_add_ps(fiz0,tz);
1244 fjx0 = _mm_add_ps(fjx0,tx);
1245 fjy0 = _mm_add_ps(fjy0,ty);
1246 fjz0 = _mm_add_ps(fjz0,tz);
1250 /**************************
1251 * CALCULATE INTERACTIONS *
1252 **************************/
1254 if (gmx_mm_any_lt(rsq10,rcutoff2))
1257 /* Compute parameters for interactions between i and j atoms */
1258 qq10 = _mm_mul_ps(iq1,jq0);
1260 /* REACTION-FIELD ELECTROSTATICS */
1261 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1263 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1267 fscal = _mm_and_ps(fscal,cutoff_mask);
1269 fscal = _mm_andnot_ps(dummy_mask,fscal);
1271 /* Calculate temporary vectorial force */
1272 tx = _mm_mul_ps(fscal,dx10);
1273 ty = _mm_mul_ps(fscal,dy10);
1274 tz = _mm_mul_ps(fscal,dz10);
1276 /* Update vectorial force */
1277 fix1 = _mm_add_ps(fix1,tx);
1278 fiy1 = _mm_add_ps(fiy1,ty);
1279 fiz1 = _mm_add_ps(fiz1,tz);
1281 fjx0 = _mm_add_ps(fjx0,tx);
1282 fjy0 = _mm_add_ps(fjy0,ty);
1283 fjz0 = _mm_add_ps(fjz0,tz);
1287 /**************************
1288 * CALCULATE INTERACTIONS *
1289 **************************/
1291 if (gmx_mm_any_lt(rsq20,rcutoff2))
1294 /* Compute parameters for interactions between i and j atoms */
1295 qq20 = _mm_mul_ps(iq2,jq0);
1297 /* REACTION-FIELD ELECTROSTATICS */
1298 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1300 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1304 fscal = _mm_and_ps(fscal,cutoff_mask);
1306 fscal = _mm_andnot_ps(dummy_mask,fscal);
1308 /* Calculate temporary vectorial force */
1309 tx = _mm_mul_ps(fscal,dx20);
1310 ty = _mm_mul_ps(fscal,dy20);
1311 tz = _mm_mul_ps(fscal,dz20);
1313 /* Update vectorial force */
1314 fix2 = _mm_add_ps(fix2,tx);
1315 fiy2 = _mm_add_ps(fiy2,ty);
1316 fiz2 = _mm_add_ps(fiz2,tz);
1318 fjx0 = _mm_add_ps(fjx0,tx);
1319 fjy0 = _mm_add_ps(fjy0,ty);
1320 fjz0 = _mm_add_ps(fjz0,tz);
1324 /**************************
1325 * CALCULATE INTERACTIONS *
1326 **************************/
1328 if (gmx_mm_any_lt(rsq30,rcutoff2))
1331 /* Compute parameters for interactions between i and j atoms */
1332 qq30 = _mm_mul_ps(iq3,jq0);
1334 /* REACTION-FIELD ELECTROSTATICS */
1335 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1337 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1341 fscal = _mm_and_ps(fscal,cutoff_mask);
1343 fscal = _mm_andnot_ps(dummy_mask,fscal);
1345 /* Calculate temporary vectorial force */
1346 tx = _mm_mul_ps(fscal,dx30);
1347 ty = _mm_mul_ps(fscal,dy30);
1348 tz = _mm_mul_ps(fscal,dz30);
1350 /* Update vectorial force */
1351 fix3 = _mm_add_ps(fix3,tx);
1352 fiy3 = _mm_add_ps(fiy3,ty);
1353 fiz3 = _mm_add_ps(fiz3,tz);
1355 fjx0 = _mm_add_ps(fjx0,tx);
1356 fjy0 = _mm_add_ps(fjy0,ty);
1357 fjz0 = _mm_add_ps(fjz0,tz);
1361 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1362 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1363 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1364 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1366 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1368 /* Inner loop uses 147 flops */
1371 /* End of innermost loop */
1373 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1374 f+i_coord_offset,fshift+i_shift_offset);
1376 /* Increment number of inner iterations */
1377 inneriter += j_index_end - j_index_start;
1379 /* Outer loop uses 24 flops */
1382 /* Increment number of outer iterations */
1385 /* Update outer/inner flops */
1387 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*147);