2 * Note: this file was generated by the Gromacs avx_128_fma_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_avx_128_fma_single.h"
34 #include "kernelutil_x86_avx_128_fma_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_VF_avx_128_fma_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_VF_avx_128_fma_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 AVX_128, 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 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);
92 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
93 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
95 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
96 real rswitch_scalar,d_scalar;
97 __m128 dummy_mask,cutoff_mask;
98 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
99 __m128 one = _mm_set1_ps(1.0);
100 __m128 two = _mm_set1_ps(2.0);
106 jindex = nlist->jindex;
108 shiftidx = nlist->shift;
110 shiftvec = fr->shift_vec[0];
111 fshift = fr->fshift[0];
112 facel = _mm_set1_ps(fr->epsfac);
113 charge = mdatoms->chargeA;
114 nvdwtype = fr->ntype;
116 vdwtype = mdatoms->typeA;
118 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
119 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
120 beta2 = _mm_mul_ps(beta,beta);
121 beta3 = _mm_mul_ps(beta,beta2);
122 ewtab = fr->ic->tabq_coul_FDV0;
123 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
124 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
126 /* Setup water-specific parameters */
127 inr = nlist->iinr[0];
128 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
129 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
130 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
131 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
133 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
134 rcutoff_scalar = fr->rcoulomb;
135 rcutoff = _mm_set1_ps(rcutoff_scalar);
136 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
138 rswitch_scalar = fr->rcoulomb_switch;
139 rswitch = _mm_set1_ps(rswitch_scalar);
140 /* Setup switch parameters */
141 d_scalar = rcutoff_scalar-rswitch_scalar;
142 d = _mm_set1_ps(d_scalar);
143 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
144 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
145 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
146 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
147 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
148 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
150 /* Avoid stupid compiler warnings */
151 jnrA = jnrB = jnrC = jnrD = 0;
160 for(iidx=0;iidx<4*DIM;iidx++)
165 /* Start outer loop over neighborlists */
166 for(iidx=0; iidx<nri; iidx++)
168 /* Load shift vector for this list */
169 i_shift_offset = DIM*shiftidx[iidx];
171 /* Load limits for loop over neighbors */
172 j_index_start = jindex[iidx];
173 j_index_end = jindex[iidx+1];
175 /* Get outer coordinate index */
177 i_coord_offset = DIM*inr;
179 /* Load i particle coords and add shift vector */
180 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
181 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
183 fix0 = _mm_setzero_ps();
184 fiy0 = _mm_setzero_ps();
185 fiz0 = _mm_setzero_ps();
186 fix1 = _mm_setzero_ps();
187 fiy1 = _mm_setzero_ps();
188 fiz1 = _mm_setzero_ps();
189 fix2 = _mm_setzero_ps();
190 fiy2 = _mm_setzero_ps();
191 fiz2 = _mm_setzero_ps();
192 fix3 = _mm_setzero_ps();
193 fiy3 = _mm_setzero_ps();
194 fiz3 = _mm_setzero_ps();
196 /* Reset potential sums */
197 velecsum = _mm_setzero_ps();
198 vvdwsum = _mm_setzero_ps();
200 /* Start inner kernel loop */
201 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
204 /* Get j neighbor index, and coordinate index */
209 j_coord_offsetA = DIM*jnrA;
210 j_coord_offsetB = DIM*jnrB;
211 j_coord_offsetC = DIM*jnrC;
212 j_coord_offsetD = DIM*jnrD;
214 /* load j atom coordinates */
215 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
216 x+j_coord_offsetC,x+j_coord_offsetD,
219 /* Calculate displacement vector */
220 dx00 = _mm_sub_ps(ix0,jx0);
221 dy00 = _mm_sub_ps(iy0,jy0);
222 dz00 = _mm_sub_ps(iz0,jz0);
223 dx10 = _mm_sub_ps(ix1,jx0);
224 dy10 = _mm_sub_ps(iy1,jy0);
225 dz10 = _mm_sub_ps(iz1,jz0);
226 dx20 = _mm_sub_ps(ix2,jx0);
227 dy20 = _mm_sub_ps(iy2,jy0);
228 dz20 = _mm_sub_ps(iz2,jz0);
229 dx30 = _mm_sub_ps(ix3,jx0);
230 dy30 = _mm_sub_ps(iy3,jy0);
231 dz30 = _mm_sub_ps(iz3,jz0);
233 /* Calculate squared distance and things based on it */
234 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
235 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
236 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
237 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
239 rinv00 = gmx_mm_invsqrt_ps(rsq00);
240 rinv10 = gmx_mm_invsqrt_ps(rsq10);
241 rinv20 = gmx_mm_invsqrt_ps(rsq20);
242 rinv30 = gmx_mm_invsqrt_ps(rsq30);
244 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
245 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
246 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
247 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
249 /* Load parameters for j particles */
250 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
251 charge+jnrC+0,charge+jnrD+0);
252 vdwjidx0A = 2*vdwtype[jnrA+0];
253 vdwjidx0B = 2*vdwtype[jnrB+0];
254 vdwjidx0C = 2*vdwtype[jnrC+0];
255 vdwjidx0D = 2*vdwtype[jnrD+0];
257 fjx0 = _mm_setzero_ps();
258 fjy0 = _mm_setzero_ps();
259 fjz0 = _mm_setzero_ps();
261 /**************************
262 * CALCULATE INTERACTIONS *
263 **************************/
265 if (gmx_mm_any_lt(rsq00,rcutoff2))
268 r00 = _mm_mul_ps(rsq00,rinv00);
270 /* Compute parameters for interactions between i and j atoms */
271 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
272 vdwparam+vdwioffset0+vdwjidx0B,
273 vdwparam+vdwioffset0+vdwjidx0C,
274 vdwparam+vdwioffset0+vdwjidx0D,
277 /* LENNARD-JONES DISPERSION/REPULSION */
279 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
280 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
281 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
282 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
283 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
285 d = _mm_sub_ps(r00,rswitch);
286 d = _mm_max_ps(d,_mm_setzero_ps());
287 d2 = _mm_mul_ps(d,d);
288 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
290 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
292 /* Evaluate switch function */
293 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
294 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
295 vvdw = _mm_mul_ps(vvdw,sw);
296 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
298 /* Update potential sum for this i atom from the interaction with this j atom. */
299 vvdw = _mm_and_ps(vvdw,cutoff_mask);
300 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
304 fscal = _mm_and_ps(fscal,cutoff_mask);
306 /* Update vectorial force */
307 fix0 = _mm_macc_ps(dx00,fscal,fix0);
308 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
309 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
311 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
312 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
313 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
317 /**************************
318 * CALCULATE INTERACTIONS *
319 **************************/
321 if (gmx_mm_any_lt(rsq10,rcutoff2))
324 r10 = _mm_mul_ps(rsq10,rinv10);
326 /* Compute parameters for interactions between i and j atoms */
327 qq10 = _mm_mul_ps(iq1,jq0);
329 /* EWALD ELECTROSTATICS */
331 /* Analytical PME correction */
332 zeta2 = _mm_mul_ps(beta2,rsq10);
333 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
334 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
335 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
336 felec = _mm_mul_ps(qq10,felec);
337 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
338 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
339 velec = _mm_mul_ps(qq10,velec);
341 d = _mm_sub_ps(r10,rswitch);
342 d = _mm_max_ps(d,_mm_setzero_ps());
343 d2 = _mm_mul_ps(d,d);
344 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
346 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
348 /* Evaluate switch function */
349 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
350 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
351 velec = _mm_mul_ps(velec,sw);
352 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
354 /* Update potential sum for this i atom from the interaction with this j atom. */
355 velec = _mm_and_ps(velec,cutoff_mask);
356 velecsum = _mm_add_ps(velecsum,velec);
360 fscal = _mm_and_ps(fscal,cutoff_mask);
362 /* Update vectorial force */
363 fix1 = _mm_macc_ps(dx10,fscal,fix1);
364 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
365 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
367 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
368 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
369 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
373 /**************************
374 * CALCULATE INTERACTIONS *
375 **************************/
377 if (gmx_mm_any_lt(rsq20,rcutoff2))
380 r20 = _mm_mul_ps(rsq20,rinv20);
382 /* Compute parameters for interactions between i and j atoms */
383 qq20 = _mm_mul_ps(iq2,jq0);
385 /* EWALD ELECTROSTATICS */
387 /* Analytical PME correction */
388 zeta2 = _mm_mul_ps(beta2,rsq20);
389 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
390 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
391 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
392 felec = _mm_mul_ps(qq20,felec);
393 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
394 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
395 velec = _mm_mul_ps(qq20,velec);
397 d = _mm_sub_ps(r20,rswitch);
398 d = _mm_max_ps(d,_mm_setzero_ps());
399 d2 = _mm_mul_ps(d,d);
400 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
402 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
404 /* Evaluate switch function */
405 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
406 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
407 velec = _mm_mul_ps(velec,sw);
408 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
410 /* Update potential sum for this i atom from the interaction with this j atom. */
411 velec = _mm_and_ps(velec,cutoff_mask);
412 velecsum = _mm_add_ps(velecsum,velec);
416 fscal = _mm_and_ps(fscal,cutoff_mask);
418 /* Update vectorial force */
419 fix2 = _mm_macc_ps(dx20,fscal,fix2);
420 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
421 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
423 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
424 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
425 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
429 /**************************
430 * CALCULATE INTERACTIONS *
431 **************************/
433 if (gmx_mm_any_lt(rsq30,rcutoff2))
436 r30 = _mm_mul_ps(rsq30,rinv30);
438 /* Compute parameters for interactions between i and j atoms */
439 qq30 = _mm_mul_ps(iq3,jq0);
441 /* EWALD ELECTROSTATICS */
443 /* Analytical PME correction */
444 zeta2 = _mm_mul_ps(beta2,rsq30);
445 rinv3 = _mm_mul_ps(rinvsq30,rinv30);
446 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
447 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
448 felec = _mm_mul_ps(qq30,felec);
449 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
450 velec = _mm_nmacc_ps(pmecorrV,beta,rinv30);
451 velec = _mm_mul_ps(qq30,velec);
453 d = _mm_sub_ps(r30,rswitch);
454 d = _mm_max_ps(d,_mm_setzero_ps());
455 d2 = _mm_mul_ps(d,d);
456 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
458 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
460 /* Evaluate switch function */
461 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
462 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
463 velec = _mm_mul_ps(velec,sw);
464 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
466 /* Update potential sum for this i atom from the interaction with this j atom. */
467 velec = _mm_and_ps(velec,cutoff_mask);
468 velecsum = _mm_add_ps(velecsum,velec);
472 fscal = _mm_and_ps(fscal,cutoff_mask);
474 /* Update vectorial force */
475 fix3 = _mm_macc_ps(dx30,fscal,fix3);
476 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
477 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
479 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
480 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
481 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
485 fjptrA = f+j_coord_offsetA;
486 fjptrB = f+j_coord_offsetB;
487 fjptrC = f+j_coord_offsetC;
488 fjptrD = f+j_coord_offsetD;
490 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
492 /* Inner loop uses 221 flops */
498 /* Get j neighbor index, and coordinate index */
499 jnrlistA = jjnr[jidx];
500 jnrlistB = jjnr[jidx+1];
501 jnrlistC = jjnr[jidx+2];
502 jnrlistD = jjnr[jidx+3];
503 /* Sign of each element will be negative for non-real atoms.
504 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
505 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
507 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
508 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
509 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
510 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
511 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
512 j_coord_offsetA = DIM*jnrA;
513 j_coord_offsetB = DIM*jnrB;
514 j_coord_offsetC = DIM*jnrC;
515 j_coord_offsetD = DIM*jnrD;
517 /* load j atom coordinates */
518 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
519 x+j_coord_offsetC,x+j_coord_offsetD,
522 /* Calculate displacement vector */
523 dx00 = _mm_sub_ps(ix0,jx0);
524 dy00 = _mm_sub_ps(iy0,jy0);
525 dz00 = _mm_sub_ps(iz0,jz0);
526 dx10 = _mm_sub_ps(ix1,jx0);
527 dy10 = _mm_sub_ps(iy1,jy0);
528 dz10 = _mm_sub_ps(iz1,jz0);
529 dx20 = _mm_sub_ps(ix2,jx0);
530 dy20 = _mm_sub_ps(iy2,jy0);
531 dz20 = _mm_sub_ps(iz2,jz0);
532 dx30 = _mm_sub_ps(ix3,jx0);
533 dy30 = _mm_sub_ps(iy3,jy0);
534 dz30 = _mm_sub_ps(iz3,jz0);
536 /* Calculate squared distance and things based on it */
537 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
538 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
539 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
540 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
542 rinv00 = gmx_mm_invsqrt_ps(rsq00);
543 rinv10 = gmx_mm_invsqrt_ps(rsq10);
544 rinv20 = gmx_mm_invsqrt_ps(rsq20);
545 rinv30 = gmx_mm_invsqrt_ps(rsq30);
547 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
548 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
549 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
550 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
552 /* Load parameters for j particles */
553 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
554 charge+jnrC+0,charge+jnrD+0);
555 vdwjidx0A = 2*vdwtype[jnrA+0];
556 vdwjidx0B = 2*vdwtype[jnrB+0];
557 vdwjidx0C = 2*vdwtype[jnrC+0];
558 vdwjidx0D = 2*vdwtype[jnrD+0];
560 fjx0 = _mm_setzero_ps();
561 fjy0 = _mm_setzero_ps();
562 fjz0 = _mm_setzero_ps();
564 /**************************
565 * CALCULATE INTERACTIONS *
566 **************************/
568 if (gmx_mm_any_lt(rsq00,rcutoff2))
571 r00 = _mm_mul_ps(rsq00,rinv00);
572 r00 = _mm_andnot_ps(dummy_mask,r00);
574 /* Compute parameters for interactions between i and j atoms */
575 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
576 vdwparam+vdwioffset0+vdwjidx0B,
577 vdwparam+vdwioffset0+vdwjidx0C,
578 vdwparam+vdwioffset0+vdwjidx0D,
581 /* LENNARD-JONES DISPERSION/REPULSION */
583 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
584 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
585 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
586 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
587 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
589 d = _mm_sub_ps(r00,rswitch);
590 d = _mm_max_ps(d,_mm_setzero_ps());
591 d2 = _mm_mul_ps(d,d);
592 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
594 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
596 /* Evaluate switch function */
597 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
598 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
599 vvdw = _mm_mul_ps(vvdw,sw);
600 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
602 /* Update potential sum for this i atom from the interaction with this j atom. */
603 vvdw = _mm_and_ps(vvdw,cutoff_mask);
604 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
605 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
609 fscal = _mm_and_ps(fscal,cutoff_mask);
611 fscal = _mm_andnot_ps(dummy_mask,fscal);
613 /* Update vectorial force */
614 fix0 = _mm_macc_ps(dx00,fscal,fix0);
615 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
616 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
618 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
619 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
620 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
624 /**************************
625 * CALCULATE INTERACTIONS *
626 **************************/
628 if (gmx_mm_any_lt(rsq10,rcutoff2))
631 r10 = _mm_mul_ps(rsq10,rinv10);
632 r10 = _mm_andnot_ps(dummy_mask,r10);
634 /* Compute parameters for interactions between i and j atoms */
635 qq10 = _mm_mul_ps(iq1,jq0);
637 /* EWALD ELECTROSTATICS */
639 /* Analytical PME correction */
640 zeta2 = _mm_mul_ps(beta2,rsq10);
641 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
642 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
643 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
644 felec = _mm_mul_ps(qq10,felec);
645 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
646 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
647 velec = _mm_mul_ps(qq10,velec);
649 d = _mm_sub_ps(r10,rswitch);
650 d = _mm_max_ps(d,_mm_setzero_ps());
651 d2 = _mm_mul_ps(d,d);
652 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
654 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
656 /* Evaluate switch function */
657 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
658 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
659 velec = _mm_mul_ps(velec,sw);
660 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
662 /* Update potential sum for this i atom from the interaction with this j atom. */
663 velec = _mm_and_ps(velec,cutoff_mask);
664 velec = _mm_andnot_ps(dummy_mask,velec);
665 velecsum = _mm_add_ps(velecsum,velec);
669 fscal = _mm_and_ps(fscal,cutoff_mask);
671 fscal = _mm_andnot_ps(dummy_mask,fscal);
673 /* Update vectorial force */
674 fix1 = _mm_macc_ps(dx10,fscal,fix1);
675 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
676 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
678 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
679 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
680 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
684 /**************************
685 * CALCULATE INTERACTIONS *
686 **************************/
688 if (gmx_mm_any_lt(rsq20,rcutoff2))
691 r20 = _mm_mul_ps(rsq20,rinv20);
692 r20 = _mm_andnot_ps(dummy_mask,r20);
694 /* Compute parameters for interactions between i and j atoms */
695 qq20 = _mm_mul_ps(iq2,jq0);
697 /* EWALD ELECTROSTATICS */
699 /* Analytical PME correction */
700 zeta2 = _mm_mul_ps(beta2,rsq20);
701 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
702 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
703 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
704 felec = _mm_mul_ps(qq20,felec);
705 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
706 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
707 velec = _mm_mul_ps(qq20,velec);
709 d = _mm_sub_ps(r20,rswitch);
710 d = _mm_max_ps(d,_mm_setzero_ps());
711 d2 = _mm_mul_ps(d,d);
712 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
714 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
716 /* Evaluate switch function */
717 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
718 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
719 velec = _mm_mul_ps(velec,sw);
720 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
722 /* Update potential sum for this i atom from the interaction with this j atom. */
723 velec = _mm_and_ps(velec,cutoff_mask);
724 velec = _mm_andnot_ps(dummy_mask,velec);
725 velecsum = _mm_add_ps(velecsum,velec);
729 fscal = _mm_and_ps(fscal,cutoff_mask);
731 fscal = _mm_andnot_ps(dummy_mask,fscal);
733 /* Update vectorial force */
734 fix2 = _mm_macc_ps(dx20,fscal,fix2);
735 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
736 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
738 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
739 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
740 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
744 /**************************
745 * CALCULATE INTERACTIONS *
746 **************************/
748 if (gmx_mm_any_lt(rsq30,rcutoff2))
751 r30 = _mm_mul_ps(rsq30,rinv30);
752 r30 = _mm_andnot_ps(dummy_mask,r30);
754 /* Compute parameters for interactions between i and j atoms */
755 qq30 = _mm_mul_ps(iq3,jq0);
757 /* EWALD ELECTROSTATICS */
759 /* Analytical PME correction */
760 zeta2 = _mm_mul_ps(beta2,rsq30);
761 rinv3 = _mm_mul_ps(rinvsq30,rinv30);
762 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
763 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
764 felec = _mm_mul_ps(qq30,felec);
765 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
766 velec = _mm_nmacc_ps(pmecorrV,beta,rinv30);
767 velec = _mm_mul_ps(qq30,velec);
769 d = _mm_sub_ps(r30,rswitch);
770 d = _mm_max_ps(d,_mm_setzero_ps());
771 d2 = _mm_mul_ps(d,d);
772 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
774 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
776 /* Evaluate switch function */
777 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
778 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
779 velec = _mm_mul_ps(velec,sw);
780 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
782 /* Update potential sum for this i atom from the interaction with this j atom. */
783 velec = _mm_and_ps(velec,cutoff_mask);
784 velec = _mm_andnot_ps(dummy_mask,velec);
785 velecsum = _mm_add_ps(velecsum,velec);
789 fscal = _mm_and_ps(fscal,cutoff_mask);
791 fscal = _mm_andnot_ps(dummy_mask,fscal);
793 /* Update vectorial force */
794 fix3 = _mm_macc_ps(dx30,fscal,fix3);
795 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
796 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
798 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
799 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
800 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
804 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
805 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
806 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
807 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
809 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
811 /* Inner loop uses 225 flops */
814 /* End of innermost loop */
816 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
817 f+i_coord_offset,fshift+i_shift_offset);
820 /* Update potential energies */
821 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
822 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
824 /* Increment number of inner iterations */
825 inneriter += j_index_end - j_index_start;
827 /* Outer loop uses 26 flops */
830 /* Increment number of outer iterations */
833 /* Update outer/inner flops */
835 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*225);
838 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_avx_128_fma_single
839 * Electrostatics interaction: Ewald
840 * VdW interaction: LennardJones
841 * Geometry: Water4-Particle
842 * Calculate force/pot: Force
845 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_avx_128_fma_single
846 (t_nblist * gmx_restrict nlist,
847 rvec * gmx_restrict xx,
848 rvec * gmx_restrict ff,
849 t_forcerec * gmx_restrict fr,
850 t_mdatoms * gmx_restrict mdatoms,
851 nb_kernel_data_t * gmx_restrict kernel_data,
852 t_nrnb * gmx_restrict nrnb)
854 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
855 * just 0 for non-waters.
856 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
857 * jnr indices corresponding to data put in the four positions in the SIMD register.
859 int i_shift_offset,i_coord_offset,outeriter,inneriter;
860 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
861 int jnrA,jnrB,jnrC,jnrD;
862 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
863 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
864 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
866 real *shiftvec,*fshift,*x,*f;
867 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
869 __m128 fscal,rcutoff,rcutoff2,jidxall;
871 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
873 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
875 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
877 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
878 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
879 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
880 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
881 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
882 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
883 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
884 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
887 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
890 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
891 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
893 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
894 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
896 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
897 real rswitch_scalar,d_scalar;
898 __m128 dummy_mask,cutoff_mask;
899 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
900 __m128 one = _mm_set1_ps(1.0);
901 __m128 two = _mm_set1_ps(2.0);
907 jindex = nlist->jindex;
909 shiftidx = nlist->shift;
911 shiftvec = fr->shift_vec[0];
912 fshift = fr->fshift[0];
913 facel = _mm_set1_ps(fr->epsfac);
914 charge = mdatoms->chargeA;
915 nvdwtype = fr->ntype;
917 vdwtype = mdatoms->typeA;
919 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
920 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
921 beta2 = _mm_mul_ps(beta,beta);
922 beta3 = _mm_mul_ps(beta,beta2);
923 ewtab = fr->ic->tabq_coul_FDV0;
924 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
925 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
927 /* Setup water-specific parameters */
928 inr = nlist->iinr[0];
929 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
930 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
931 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
932 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
934 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
935 rcutoff_scalar = fr->rcoulomb;
936 rcutoff = _mm_set1_ps(rcutoff_scalar);
937 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
939 rswitch_scalar = fr->rcoulomb_switch;
940 rswitch = _mm_set1_ps(rswitch_scalar);
941 /* Setup switch parameters */
942 d_scalar = rcutoff_scalar-rswitch_scalar;
943 d = _mm_set1_ps(d_scalar);
944 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
945 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
946 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
947 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
948 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
949 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
951 /* Avoid stupid compiler warnings */
952 jnrA = jnrB = jnrC = jnrD = 0;
961 for(iidx=0;iidx<4*DIM;iidx++)
966 /* Start outer loop over neighborlists */
967 for(iidx=0; iidx<nri; iidx++)
969 /* Load shift vector for this list */
970 i_shift_offset = DIM*shiftidx[iidx];
972 /* Load limits for loop over neighbors */
973 j_index_start = jindex[iidx];
974 j_index_end = jindex[iidx+1];
976 /* Get outer coordinate index */
978 i_coord_offset = DIM*inr;
980 /* Load i particle coords and add shift vector */
981 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
982 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
984 fix0 = _mm_setzero_ps();
985 fiy0 = _mm_setzero_ps();
986 fiz0 = _mm_setzero_ps();
987 fix1 = _mm_setzero_ps();
988 fiy1 = _mm_setzero_ps();
989 fiz1 = _mm_setzero_ps();
990 fix2 = _mm_setzero_ps();
991 fiy2 = _mm_setzero_ps();
992 fiz2 = _mm_setzero_ps();
993 fix3 = _mm_setzero_ps();
994 fiy3 = _mm_setzero_ps();
995 fiz3 = _mm_setzero_ps();
997 /* Start inner kernel loop */
998 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1001 /* Get j neighbor index, and coordinate index */
1003 jnrB = jjnr[jidx+1];
1004 jnrC = jjnr[jidx+2];
1005 jnrD = jjnr[jidx+3];
1006 j_coord_offsetA = DIM*jnrA;
1007 j_coord_offsetB = DIM*jnrB;
1008 j_coord_offsetC = DIM*jnrC;
1009 j_coord_offsetD = DIM*jnrD;
1011 /* load j atom coordinates */
1012 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1013 x+j_coord_offsetC,x+j_coord_offsetD,
1016 /* Calculate displacement vector */
1017 dx00 = _mm_sub_ps(ix0,jx0);
1018 dy00 = _mm_sub_ps(iy0,jy0);
1019 dz00 = _mm_sub_ps(iz0,jz0);
1020 dx10 = _mm_sub_ps(ix1,jx0);
1021 dy10 = _mm_sub_ps(iy1,jy0);
1022 dz10 = _mm_sub_ps(iz1,jz0);
1023 dx20 = _mm_sub_ps(ix2,jx0);
1024 dy20 = _mm_sub_ps(iy2,jy0);
1025 dz20 = _mm_sub_ps(iz2,jz0);
1026 dx30 = _mm_sub_ps(ix3,jx0);
1027 dy30 = _mm_sub_ps(iy3,jy0);
1028 dz30 = _mm_sub_ps(iz3,jz0);
1030 /* Calculate squared distance and things based on it */
1031 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1032 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1033 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1034 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1036 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1037 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1038 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1039 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1041 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1042 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1043 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1044 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1046 /* Load parameters for j particles */
1047 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1048 charge+jnrC+0,charge+jnrD+0);
1049 vdwjidx0A = 2*vdwtype[jnrA+0];
1050 vdwjidx0B = 2*vdwtype[jnrB+0];
1051 vdwjidx0C = 2*vdwtype[jnrC+0];
1052 vdwjidx0D = 2*vdwtype[jnrD+0];
1054 fjx0 = _mm_setzero_ps();
1055 fjy0 = _mm_setzero_ps();
1056 fjz0 = _mm_setzero_ps();
1058 /**************************
1059 * CALCULATE INTERACTIONS *
1060 **************************/
1062 if (gmx_mm_any_lt(rsq00,rcutoff2))
1065 r00 = _mm_mul_ps(rsq00,rinv00);
1067 /* Compute parameters for interactions between i and j atoms */
1068 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1069 vdwparam+vdwioffset0+vdwjidx0B,
1070 vdwparam+vdwioffset0+vdwjidx0C,
1071 vdwparam+vdwioffset0+vdwjidx0D,
1074 /* LENNARD-JONES DISPERSION/REPULSION */
1076 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1077 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1078 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1079 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
1080 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1082 d = _mm_sub_ps(r00,rswitch);
1083 d = _mm_max_ps(d,_mm_setzero_ps());
1084 d2 = _mm_mul_ps(d,d);
1085 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1087 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1089 /* Evaluate switch function */
1090 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1091 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1092 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1096 fscal = _mm_and_ps(fscal,cutoff_mask);
1098 /* Update vectorial force */
1099 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1100 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1101 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1103 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1104 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1105 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1109 /**************************
1110 * CALCULATE INTERACTIONS *
1111 **************************/
1113 if (gmx_mm_any_lt(rsq10,rcutoff2))
1116 r10 = _mm_mul_ps(rsq10,rinv10);
1118 /* Compute parameters for interactions between i and j atoms */
1119 qq10 = _mm_mul_ps(iq1,jq0);
1121 /* EWALD ELECTROSTATICS */
1123 /* Analytical PME correction */
1124 zeta2 = _mm_mul_ps(beta2,rsq10);
1125 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1126 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1127 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1128 felec = _mm_mul_ps(qq10,felec);
1129 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1130 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
1131 velec = _mm_mul_ps(qq10,velec);
1133 d = _mm_sub_ps(r10,rswitch);
1134 d = _mm_max_ps(d,_mm_setzero_ps());
1135 d2 = _mm_mul_ps(d,d);
1136 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1138 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1140 /* Evaluate switch function */
1141 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1142 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1143 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1147 fscal = _mm_and_ps(fscal,cutoff_mask);
1149 /* Update vectorial force */
1150 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1151 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1152 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1154 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1155 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1156 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1160 /**************************
1161 * CALCULATE INTERACTIONS *
1162 **************************/
1164 if (gmx_mm_any_lt(rsq20,rcutoff2))
1167 r20 = _mm_mul_ps(rsq20,rinv20);
1169 /* Compute parameters for interactions between i and j atoms */
1170 qq20 = _mm_mul_ps(iq2,jq0);
1172 /* EWALD ELECTROSTATICS */
1174 /* Analytical PME correction */
1175 zeta2 = _mm_mul_ps(beta2,rsq20);
1176 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1177 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1178 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1179 felec = _mm_mul_ps(qq20,felec);
1180 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1181 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
1182 velec = _mm_mul_ps(qq20,velec);
1184 d = _mm_sub_ps(r20,rswitch);
1185 d = _mm_max_ps(d,_mm_setzero_ps());
1186 d2 = _mm_mul_ps(d,d);
1187 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1189 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1191 /* Evaluate switch function */
1192 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1193 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1194 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1198 fscal = _mm_and_ps(fscal,cutoff_mask);
1200 /* Update vectorial force */
1201 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1202 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1203 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1205 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1206 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1207 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1211 /**************************
1212 * CALCULATE INTERACTIONS *
1213 **************************/
1215 if (gmx_mm_any_lt(rsq30,rcutoff2))
1218 r30 = _mm_mul_ps(rsq30,rinv30);
1220 /* Compute parameters for interactions between i and j atoms */
1221 qq30 = _mm_mul_ps(iq3,jq0);
1223 /* EWALD ELECTROSTATICS */
1225 /* Analytical PME correction */
1226 zeta2 = _mm_mul_ps(beta2,rsq30);
1227 rinv3 = _mm_mul_ps(rinvsq30,rinv30);
1228 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1229 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1230 felec = _mm_mul_ps(qq30,felec);
1231 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1232 velec = _mm_nmacc_ps(pmecorrV,beta,rinv30);
1233 velec = _mm_mul_ps(qq30,velec);
1235 d = _mm_sub_ps(r30,rswitch);
1236 d = _mm_max_ps(d,_mm_setzero_ps());
1237 d2 = _mm_mul_ps(d,d);
1238 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1240 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1242 /* Evaluate switch function */
1243 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1244 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
1245 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1249 fscal = _mm_and_ps(fscal,cutoff_mask);
1251 /* Update vectorial force */
1252 fix3 = _mm_macc_ps(dx30,fscal,fix3);
1253 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
1254 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
1256 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
1257 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
1258 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
1262 fjptrA = f+j_coord_offsetA;
1263 fjptrB = f+j_coord_offsetB;
1264 fjptrC = f+j_coord_offsetC;
1265 fjptrD = f+j_coord_offsetD;
1267 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1269 /* Inner loop uses 209 flops */
1272 if(jidx<j_index_end)
1275 /* Get j neighbor index, and coordinate index */
1276 jnrlistA = jjnr[jidx];
1277 jnrlistB = jjnr[jidx+1];
1278 jnrlistC = jjnr[jidx+2];
1279 jnrlistD = jjnr[jidx+3];
1280 /* Sign of each element will be negative for non-real atoms.
1281 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1282 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1284 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1285 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1286 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1287 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1288 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1289 j_coord_offsetA = DIM*jnrA;
1290 j_coord_offsetB = DIM*jnrB;
1291 j_coord_offsetC = DIM*jnrC;
1292 j_coord_offsetD = DIM*jnrD;
1294 /* load j atom coordinates */
1295 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1296 x+j_coord_offsetC,x+j_coord_offsetD,
1299 /* Calculate displacement vector */
1300 dx00 = _mm_sub_ps(ix0,jx0);
1301 dy00 = _mm_sub_ps(iy0,jy0);
1302 dz00 = _mm_sub_ps(iz0,jz0);
1303 dx10 = _mm_sub_ps(ix1,jx0);
1304 dy10 = _mm_sub_ps(iy1,jy0);
1305 dz10 = _mm_sub_ps(iz1,jz0);
1306 dx20 = _mm_sub_ps(ix2,jx0);
1307 dy20 = _mm_sub_ps(iy2,jy0);
1308 dz20 = _mm_sub_ps(iz2,jz0);
1309 dx30 = _mm_sub_ps(ix3,jx0);
1310 dy30 = _mm_sub_ps(iy3,jy0);
1311 dz30 = _mm_sub_ps(iz3,jz0);
1313 /* Calculate squared distance and things based on it */
1314 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1315 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1316 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1317 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1319 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1320 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1321 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1322 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1324 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1325 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1326 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1327 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1329 /* Load parameters for j particles */
1330 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1331 charge+jnrC+0,charge+jnrD+0);
1332 vdwjidx0A = 2*vdwtype[jnrA+0];
1333 vdwjidx0B = 2*vdwtype[jnrB+0];
1334 vdwjidx0C = 2*vdwtype[jnrC+0];
1335 vdwjidx0D = 2*vdwtype[jnrD+0];
1337 fjx0 = _mm_setzero_ps();
1338 fjy0 = _mm_setzero_ps();
1339 fjz0 = _mm_setzero_ps();
1341 /**************************
1342 * CALCULATE INTERACTIONS *
1343 **************************/
1345 if (gmx_mm_any_lt(rsq00,rcutoff2))
1348 r00 = _mm_mul_ps(rsq00,rinv00);
1349 r00 = _mm_andnot_ps(dummy_mask,r00);
1351 /* Compute parameters for interactions between i and j atoms */
1352 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1353 vdwparam+vdwioffset0+vdwjidx0B,
1354 vdwparam+vdwioffset0+vdwjidx0C,
1355 vdwparam+vdwioffset0+vdwjidx0D,
1358 /* LENNARD-JONES DISPERSION/REPULSION */
1360 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1361 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1362 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1363 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
1364 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1366 d = _mm_sub_ps(r00,rswitch);
1367 d = _mm_max_ps(d,_mm_setzero_ps());
1368 d2 = _mm_mul_ps(d,d);
1369 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1371 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1373 /* Evaluate switch function */
1374 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1375 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1376 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1380 fscal = _mm_and_ps(fscal,cutoff_mask);
1382 fscal = _mm_andnot_ps(dummy_mask,fscal);
1384 /* Update vectorial force */
1385 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1386 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1387 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1389 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1390 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1391 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1395 /**************************
1396 * CALCULATE INTERACTIONS *
1397 **************************/
1399 if (gmx_mm_any_lt(rsq10,rcutoff2))
1402 r10 = _mm_mul_ps(rsq10,rinv10);
1403 r10 = _mm_andnot_ps(dummy_mask,r10);
1405 /* Compute parameters for interactions between i and j atoms */
1406 qq10 = _mm_mul_ps(iq1,jq0);
1408 /* EWALD ELECTROSTATICS */
1410 /* Analytical PME correction */
1411 zeta2 = _mm_mul_ps(beta2,rsq10);
1412 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1413 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1414 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1415 felec = _mm_mul_ps(qq10,felec);
1416 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1417 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
1418 velec = _mm_mul_ps(qq10,velec);
1420 d = _mm_sub_ps(r10,rswitch);
1421 d = _mm_max_ps(d,_mm_setzero_ps());
1422 d2 = _mm_mul_ps(d,d);
1423 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1425 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1427 /* Evaluate switch function */
1428 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1429 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1430 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1434 fscal = _mm_and_ps(fscal,cutoff_mask);
1436 fscal = _mm_andnot_ps(dummy_mask,fscal);
1438 /* Update vectorial force */
1439 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1440 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1441 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1443 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1444 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1445 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1449 /**************************
1450 * CALCULATE INTERACTIONS *
1451 **************************/
1453 if (gmx_mm_any_lt(rsq20,rcutoff2))
1456 r20 = _mm_mul_ps(rsq20,rinv20);
1457 r20 = _mm_andnot_ps(dummy_mask,r20);
1459 /* Compute parameters for interactions between i and j atoms */
1460 qq20 = _mm_mul_ps(iq2,jq0);
1462 /* EWALD ELECTROSTATICS */
1464 /* Analytical PME correction */
1465 zeta2 = _mm_mul_ps(beta2,rsq20);
1466 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1467 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1468 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1469 felec = _mm_mul_ps(qq20,felec);
1470 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1471 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
1472 velec = _mm_mul_ps(qq20,velec);
1474 d = _mm_sub_ps(r20,rswitch);
1475 d = _mm_max_ps(d,_mm_setzero_ps());
1476 d2 = _mm_mul_ps(d,d);
1477 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1479 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1481 /* Evaluate switch function */
1482 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1483 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1484 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1488 fscal = _mm_and_ps(fscal,cutoff_mask);
1490 fscal = _mm_andnot_ps(dummy_mask,fscal);
1492 /* Update vectorial force */
1493 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1494 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1495 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1497 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1498 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1499 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1503 /**************************
1504 * CALCULATE INTERACTIONS *
1505 **************************/
1507 if (gmx_mm_any_lt(rsq30,rcutoff2))
1510 r30 = _mm_mul_ps(rsq30,rinv30);
1511 r30 = _mm_andnot_ps(dummy_mask,r30);
1513 /* Compute parameters for interactions between i and j atoms */
1514 qq30 = _mm_mul_ps(iq3,jq0);
1516 /* EWALD ELECTROSTATICS */
1518 /* Analytical PME correction */
1519 zeta2 = _mm_mul_ps(beta2,rsq30);
1520 rinv3 = _mm_mul_ps(rinvsq30,rinv30);
1521 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1522 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1523 felec = _mm_mul_ps(qq30,felec);
1524 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1525 velec = _mm_nmacc_ps(pmecorrV,beta,rinv30);
1526 velec = _mm_mul_ps(qq30,velec);
1528 d = _mm_sub_ps(r30,rswitch);
1529 d = _mm_max_ps(d,_mm_setzero_ps());
1530 d2 = _mm_mul_ps(d,d);
1531 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1533 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1535 /* Evaluate switch function */
1536 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1537 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
1538 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1542 fscal = _mm_and_ps(fscal,cutoff_mask);
1544 fscal = _mm_andnot_ps(dummy_mask,fscal);
1546 /* Update vectorial force */
1547 fix3 = _mm_macc_ps(dx30,fscal,fix3);
1548 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
1549 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
1551 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
1552 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
1553 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
1557 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1558 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1559 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1560 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1562 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1564 /* Inner loop uses 213 flops */
1567 /* End of innermost loop */
1569 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1570 f+i_coord_offset,fshift+i_shift_offset);
1572 /* Increment number of inner iterations */
1573 inneriter += j_index_end - j_index_start;
1575 /* Outer loop uses 24 flops */
1578 /* Increment number of outer iterations */
1581 /* Update outer/inner flops */
1583 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*213);