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_GeomW3P1_VF_avx_128_fma_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_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;
75 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
76 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
77 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
78 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
79 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
80 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
83 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
86 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
87 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
89 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
90 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
92 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
93 real rswitch_scalar,d_scalar;
94 __m128 dummy_mask,cutoff_mask;
95 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
96 __m128 one = _mm_set1_ps(1.0);
97 __m128 two = _mm_set1_ps(2.0);
103 jindex = nlist->jindex;
105 shiftidx = nlist->shift;
107 shiftvec = fr->shift_vec[0];
108 fshift = fr->fshift[0];
109 facel = _mm_set1_ps(fr->epsfac);
110 charge = mdatoms->chargeA;
111 nvdwtype = fr->ntype;
113 vdwtype = mdatoms->typeA;
115 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
116 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
117 beta2 = _mm_mul_ps(beta,beta);
118 beta3 = _mm_mul_ps(beta,beta2);
119 ewtab = fr->ic->tabq_coul_FDV0;
120 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
121 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
123 /* Setup water-specific parameters */
124 inr = nlist->iinr[0];
125 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
126 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
127 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
128 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
130 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
131 rcutoff_scalar = fr->rcoulomb;
132 rcutoff = _mm_set1_ps(rcutoff_scalar);
133 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
135 rswitch_scalar = fr->rcoulomb_switch;
136 rswitch = _mm_set1_ps(rswitch_scalar);
137 /* Setup switch parameters */
138 d_scalar = rcutoff_scalar-rswitch_scalar;
139 d = _mm_set1_ps(d_scalar);
140 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
141 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
142 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
143 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
144 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
145 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
147 /* Avoid stupid compiler warnings */
148 jnrA = jnrB = jnrC = jnrD = 0;
157 for(iidx=0;iidx<4*DIM;iidx++)
162 /* Start outer loop over neighborlists */
163 for(iidx=0; iidx<nri; iidx++)
165 /* Load shift vector for this list */
166 i_shift_offset = DIM*shiftidx[iidx];
168 /* Load limits for loop over neighbors */
169 j_index_start = jindex[iidx];
170 j_index_end = jindex[iidx+1];
172 /* Get outer coordinate index */
174 i_coord_offset = DIM*inr;
176 /* Load i particle coords and add shift vector */
177 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
178 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
180 fix0 = _mm_setzero_ps();
181 fiy0 = _mm_setzero_ps();
182 fiz0 = _mm_setzero_ps();
183 fix1 = _mm_setzero_ps();
184 fiy1 = _mm_setzero_ps();
185 fiz1 = _mm_setzero_ps();
186 fix2 = _mm_setzero_ps();
187 fiy2 = _mm_setzero_ps();
188 fiz2 = _mm_setzero_ps();
190 /* Reset potential sums */
191 velecsum = _mm_setzero_ps();
192 vvdwsum = _mm_setzero_ps();
194 /* Start inner kernel loop */
195 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
198 /* Get j neighbor index, and coordinate index */
203 j_coord_offsetA = DIM*jnrA;
204 j_coord_offsetB = DIM*jnrB;
205 j_coord_offsetC = DIM*jnrC;
206 j_coord_offsetD = DIM*jnrD;
208 /* load j atom coordinates */
209 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
210 x+j_coord_offsetC,x+j_coord_offsetD,
213 /* Calculate displacement vector */
214 dx00 = _mm_sub_ps(ix0,jx0);
215 dy00 = _mm_sub_ps(iy0,jy0);
216 dz00 = _mm_sub_ps(iz0,jz0);
217 dx10 = _mm_sub_ps(ix1,jx0);
218 dy10 = _mm_sub_ps(iy1,jy0);
219 dz10 = _mm_sub_ps(iz1,jz0);
220 dx20 = _mm_sub_ps(ix2,jx0);
221 dy20 = _mm_sub_ps(iy2,jy0);
222 dz20 = _mm_sub_ps(iz2,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);
229 rinv00 = gmx_mm_invsqrt_ps(rsq00);
230 rinv10 = gmx_mm_invsqrt_ps(rsq10);
231 rinv20 = gmx_mm_invsqrt_ps(rsq20);
233 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
234 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
235 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
237 /* Load parameters for j particles */
238 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
239 charge+jnrC+0,charge+jnrD+0);
240 vdwjidx0A = 2*vdwtype[jnrA+0];
241 vdwjidx0B = 2*vdwtype[jnrB+0];
242 vdwjidx0C = 2*vdwtype[jnrC+0];
243 vdwjidx0D = 2*vdwtype[jnrD+0];
245 fjx0 = _mm_setzero_ps();
246 fjy0 = _mm_setzero_ps();
247 fjz0 = _mm_setzero_ps();
249 /**************************
250 * CALCULATE INTERACTIONS *
251 **************************/
253 if (gmx_mm_any_lt(rsq00,rcutoff2))
256 r00 = _mm_mul_ps(rsq00,rinv00);
258 /* Compute parameters for interactions between i and j atoms */
259 qq00 = _mm_mul_ps(iq0,jq0);
260 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
261 vdwparam+vdwioffset0+vdwjidx0B,
262 vdwparam+vdwioffset0+vdwjidx0C,
263 vdwparam+vdwioffset0+vdwjidx0D,
266 /* EWALD ELECTROSTATICS */
268 /* Analytical PME correction */
269 zeta2 = _mm_mul_ps(beta2,rsq00);
270 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
271 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
272 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
273 felec = _mm_mul_ps(qq00,felec);
274 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
275 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
276 velec = _mm_mul_ps(qq00,velec);
278 /* LENNARD-JONES DISPERSION/REPULSION */
280 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
281 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
282 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
283 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
284 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
286 d = _mm_sub_ps(r00,rswitch);
287 d = _mm_max_ps(d,_mm_setzero_ps());
288 d2 = _mm_mul_ps(d,d);
289 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
291 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
293 /* Evaluate switch function */
294 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
295 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
296 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
297 velec = _mm_mul_ps(velec,sw);
298 vvdw = _mm_mul_ps(vvdw,sw);
299 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
301 /* Update potential sum for this i atom from the interaction with this j atom. */
302 velec = _mm_and_ps(velec,cutoff_mask);
303 velecsum = _mm_add_ps(velecsum,velec);
304 vvdw = _mm_and_ps(vvdw,cutoff_mask);
305 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
307 fscal = _mm_add_ps(felec,fvdw);
309 fscal = _mm_and_ps(fscal,cutoff_mask);
311 /* Update vectorial force */
312 fix0 = _mm_macc_ps(dx00,fscal,fix0);
313 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
314 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
316 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
317 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
318 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
322 /**************************
323 * CALCULATE INTERACTIONS *
324 **************************/
326 if (gmx_mm_any_lt(rsq10,rcutoff2))
329 r10 = _mm_mul_ps(rsq10,rinv10);
331 /* Compute parameters for interactions between i and j atoms */
332 qq10 = _mm_mul_ps(iq1,jq0);
334 /* EWALD ELECTROSTATICS */
336 /* Analytical PME correction */
337 zeta2 = _mm_mul_ps(beta2,rsq10);
338 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
339 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
340 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
341 felec = _mm_mul_ps(qq10,felec);
342 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
343 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
344 velec = _mm_mul_ps(qq10,velec);
346 d = _mm_sub_ps(r10,rswitch);
347 d = _mm_max_ps(d,_mm_setzero_ps());
348 d2 = _mm_mul_ps(d,d);
349 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
351 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
353 /* Evaluate switch function */
354 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
355 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
356 velec = _mm_mul_ps(velec,sw);
357 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velec = _mm_and_ps(velec,cutoff_mask);
361 velecsum = _mm_add_ps(velecsum,velec);
365 fscal = _mm_and_ps(fscal,cutoff_mask);
367 /* Update vectorial force */
368 fix1 = _mm_macc_ps(dx10,fscal,fix1);
369 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
370 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
372 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
373 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
374 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
378 /**************************
379 * CALCULATE INTERACTIONS *
380 **************************/
382 if (gmx_mm_any_lt(rsq20,rcutoff2))
385 r20 = _mm_mul_ps(rsq20,rinv20);
387 /* Compute parameters for interactions between i and j atoms */
388 qq20 = _mm_mul_ps(iq2,jq0);
390 /* EWALD ELECTROSTATICS */
392 /* Analytical PME correction */
393 zeta2 = _mm_mul_ps(beta2,rsq20);
394 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
395 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
396 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
397 felec = _mm_mul_ps(qq20,felec);
398 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
399 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
400 velec = _mm_mul_ps(qq20,velec);
402 d = _mm_sub_ps(r20,rswitch);
403 d = _mm_max_ps(d,_mm_setzero_ps());
404 d2 = _mm_mul_ps(d,d);
405 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
407 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
409 /* Evaluate switch function */
410 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
411 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
412 velec = _mm_mul_ps(velec,sw);
413 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
415 /* Update potential sum for this i atom from the interaction with this j atom. */
416 velec = _mm_and_ps(velec,cutoff_mask);
417 velecsum = _mm_add_ps(velecsum,velec);
421 fscal = _mm_and_ps(fscal,cutoff_mask);
423 /* Update vectorial force */
424 fix2 = _mm_macc_ps(dx20,fscal,fix2);
425 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
426 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
428 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
429 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
430 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
434 fjptrA = f+j_coord_offsetA;
435 fjptrB = f+j_coord_offsetB;
436 fjptrC = f+j_coord_offsetC;
437 fjptrD = f+j_coord_offsetD;
439 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
441 /* Inner loop uses 177 flops */
447 /* Get j neighbor index, and coordinate index */
448 jnrlistA = jjnr[jidx];
449 jnrlistB = jjnr[jidx+1];
450 jnrlistC = jjnr[jidx+2];
451 jnrlistD = jjnr[jidx+3];
452 /* Sign of each element will be negative for non-real atoms.
453 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
454 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
456 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
457 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
458 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
459 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
460 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
461 j_coord_offsetA = DIM*jnrA;
462 j_coord_offsetB = DIM*jnrB;
463 j_coord_offsetC = DIM*jnrC;
464 j_coord_offsetD = DIM*jnrD;
466 /* load j atom coordinates */
467 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
468 x+j_coord_offsetC,x+j_coord_offsetD,
471 /* Calculate displacement vector */
472 dx00 = _mm_sub_ps(ix0,jx0);
473 dy00 = _mm_sub_ps(iy0,jy0);
474 dz00 = _mm_sub_ps(iz0,jz0);
475 dx10 = _mm_sub_ps(ix1,jx0);
476 dy10 = _mm_sub_ps(iy1,jy0);
477 dz10 = _mm_sub_ps(iz1,jz0);
478 dx20 = _mm_sub_ps(ix2,jx0);
479 dy20 = _mm_sub_ps(iy2,jy0);
480 dz20 = _mm_sub_ps(iz2,jz0);
482 /* Calculate squared distance and things based on it */
483 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
484 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
485 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
487 rinv00 = gmx_mm_invsqrt_ps(rsq00);
488 rinv10 = gmx_mm_invsqrt_ps(rsq10);
489 rinv20 = gmx_mm_invsqrt_ps(rsq20);
491 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
492 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
493 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
495 /* Load parameters for j particles */
496 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
497 charge+jnrC+0,charge+jnrD+0);
498 vdwjidx0A = 2*vdwtype[jnrA+0];
499 vdwjidx0B = 2*vdwtype[jnrB+0];
500 vdwjidx0C = 2*vdwtype[jnrC+0];
501 vdwjidx0D = 2*vdwtype[jnrD+0];
503 fjx0 = _mm_setzero_ps();
504 fjy0 = _mm_setzero_ps();
505 fjz0 = _mm_setzero_ps();
507 /**************************
508 * CALCULATE INTERACTIONS *
509 **************************/
511 if (gmx_mm_any_lt(rsq00,rcutoff2))
514 r00 = _mm_mul_ps(rsq00,rinv00);
515 r00 = _mm_andnot_ps(dummy_mask,r00);
517 /* Compute parameters for interactions between i and j atoms */
518 qq00 = _mm_mul_ps(iq0,jq0);
519 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
520 vdwparam+vdwioffset0+vdwjidx0B,
521 vdwparam+vdwioffset0+vdwjidx0C,
522 vdwparam+vdwioffset0+vdwjidx0D,
525 /* EWALD ELECTROSTATICS */
527 /* Analytical PME correction */
528 zeta2 = _mm_mul_ps(beta2,rsq00);
529 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
530 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
531 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
532 felec = _mm_mul_ps(qq00,felec);
533 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
534 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
535 velec = _mm_mul_ps(qq00,velec);
537 /* LENNARD-JONES DISPERSION/REPULSION */
539 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
540 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
541 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
542 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
543 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
545 d = _mm_sub_ps(r00,rswitch);
546 d = _mm_max_ps(d,_mm_setzero_ps());
547 d2 = _mm_mul_ps(d,d);
548 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
550 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
552 /* Evaluate switch function */
553 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
554 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
555 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
556 velec = _mm_mul_ps(velec,sw);
557 vvdw = _mm_mul_ps(vvdw,sw);
558 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
560 /* Update potential sum for this i atom from the interaction with this j atom. */
561 velec = _mm_and_ps(velec,cutoff_mask);
562 velec = _mm_andnot_ps(dummy_mask,velec);
563 velecsum = _mm_add_ps(velecsum,velec);
564 vvdw = _mm_and_ps(vvdw,cutoff_mask);
565 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
566 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
568 fscal = _mm_add_ps(felec,fvdw);
570 fscal = _mm_and_ps(fscal,cutoff_mask);
572 fscal = _mm_andnot_ps(dummy_mask,fscal);
574 /* Update vectorial force */
575 fix0 = _mm_macc_ps(dx00,fscal,fix0);
576 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
577 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
579 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
580 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
581 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
585 /**************************
586 * CALCULATE INTERACTIONS *
587 **************************/
589 if (gmx_mm_any_lt(rsq10,rcutoff2))
592 r10 = _mm_mul_ps(rsq10,rinv10);
593 r10 = _mm_andnot_ps(dummy_mask,r10);
595 /* Compute parameters for interactions between i and j atoms */
596 qq10 = _mm_mul_ps(iq1,jq0);
598 /* EWALD ELECTROSTATICS */
600 /* Analytical PME correction */
601 zeta2 = _mm_mul_ps(beta2,rsq10);
602 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
603 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
604 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
605 felec = _mm_mul_ps(qq10,felec);
606 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
607 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
608 velec = _mm_mul_ps(qq10,velec);
610 d = _mm_sub_ps(r10,rswitch);
611 d = _mm_max_ps(d,_mm_setzero_ps());
612 d2 = _mm_mul_ps(d,d);
613 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
615 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
617 /* Evaluate switch function */
618 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
619 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
620 velec = _mm_mul_ps(velec,sw);
621 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
623 /* Update potential sum for this i atom from the interaction with this j atom. */
624 velec = _mm_and_ps(velec,cutoff_mask);
625 velec = _mm_andnot_ps(dummy_mask,velec);
626 velecsum = _mm_add_ps(velecsum,velec);
630 fscal = _mm_and_ps(fscal,cutoff_mask);
632 fscal = _mm_andnot_ps(dummy_mask,fscal);
634 /* Update vectorial force */
635 fix1 = _mm_macc_ps(dx10,fscal,fix1);
636 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
637 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
639 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
640 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
641 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
645 /**************************
646 * CALCULATE INTERACTIONS *
647 **************************/
649 if (gmx_mm_any_lt(rsq20,rcutoff2))
652 r20 = _mm_mul_ps(rsq20,rinv20);
653 r20 = _mm_andnot_ps(dummy_mask,r20);
655 /* Compute parameters for interactions between i and j atoms */
656 qq20 = _mm_mul_ps(iq2,jq0);
658 /* EWALD ELECTROSTATICS */
660 /* Analytical PME correction */
661 zeta2 = _mm_mul_ps(beta2,rsq20);
662 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
663 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
664 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
665 felec = _mm_mul_ps(qq20,felec);
666 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
667 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
668 velec = _mm_mul_ps(qq20,velec);
670 d = _mm_sub_ps(r20,rswitch);
671 d = _mm_max_ps(d,_mm_setzero_ps());
672 d2 = _mm_mul_ps(d,d);
673 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
675 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
677 /* Evaluate switch function */
678 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
679 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
680 velec = _mm_mul_ps(velec,sw);
681 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
683 /* Update potential sum for this i atom from the interaction with this j atom. */
684 velec = _mm_and_ps(velec,cutoff_mask);
685 velec = _mm_andnot_ps(dummy_mask,velec);
686 velecsum = _mm_add_ps(velecsum,velec);
690 fscal = _mm_and_ps(fscal,cutoff_mask);
692 fscal = _mm_andnot_ps(dummy_mask,fscal);
694 /* Update vectorial force */
695 fix2 = _mm_macc_ps(dx20,fscal,fix2);
696 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
697 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
699 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
700 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
701 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
705 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
706 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
707 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
708 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
710 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
712 /* Inner loop uses 180 flops */
715 /* End of innermost loop */
717 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
718 f+i_coord_offset,fshift+i_shift_offset);
721 /* Update potential energies */
722 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
723 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
725 /* Increment number of inner iterations */
726 inneriter += j_index_end - j_index_start;
728 /* Outer loop uses 20 flops */
731 /* Increment number of outer iterations */
734 /* Update outer/inner flops */
736 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*180);
739 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_F_avx_128_fma_single
740 * Electrostatics interaction: Ewald
741 * VdW interaction: LennardJones
742 * Geometry: Water3-Particle
743 * Calculate force/pot: Force
746 nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_F_avx_128_fma_single
747 (t_nblist * gmx_restrict nlist,
748 rvec * gmx_restrict xx,
749 rvec * gmx_restrict ff,
750 t_forcerec * gmx_restrict fr,
751 t_mdatoms * gmx_restrict mdatoms,
752 nb_kernel_data_t * gmx_restrict kernel_data,
753 t_nrnb * gmx_restrict nrnb)
755 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
756 * just 0 for non-waters.
757 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
758 * jnr indices corresponding to data put in the four positions in the SIMD register.
760 int i_shift_offset,i_coord_offset,outeriter,inneriter;
761 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
762 int jnrA,jnrB,jnrC,jnrD;
763 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
764 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
765 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
767 real *shiftvec,*fshift,*x,*f;
768 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
770 __m128 fscal,rcutoff,rcutoff2,jidxall;
772 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
774 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
776 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
777 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
778 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
779 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
780 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
781 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
782 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
785 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
788 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
789 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
791 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
792 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
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 nvdwtype = fr->ntype;
815 vdwtype = mdatoms->typeA;
817 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
818 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
819 beta2 = _mm_mul_ps(beta,beta);
820 beta3 = _mm_mul_ps(beta,beta2);
821 ewtab = fr->ic->tabq_coul_FDV0;
822 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
823 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
825 /* Setup water-specific parameters */
826 inr = nlist->iinr[0];
827 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
828 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
829 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
830 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
832 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
833 rcutoff_scalar = fr->rcoulomb;
834 rcutoff = _mm_set1_ps(rcutoff_scalar);
835 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
837 rswitch_scalar = fr->rcoulomb_switch;
838 rswitch = _mm_set1_ps(rswitch_scalar);
839 /* Setup switch parameters */
840 d_scalar = rcutoff_scalar-rswitch_scalar;
841 d = _mm_set1_ps(d_scalar);
842 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
843 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
844 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
845 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
846 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
847 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
849 /* Avoid stupid compiler warnings */
850 jnrA = jnrB = jnrC = jnrD = 0;
859 for(iidx=0;iidx<4*DIM;iidx++)
864 /* Start outer loop over neighborlists */
865 for(iidx=0; iidx<nri; iidx++)
867 /* Load shift vector for this list */
868 i_shift_offset = DIM*shiftidx[iidx];
870 /* Load limits for loop over neighbors */
871 j_index_start = jindex[iidx];
872 j_index_end = jindex[iidx+1];
874 /* Get outer coordinate index */
876 i_coord_offset = DIM*inr;
878 /* Load i particle coords and add shift vector */
879 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
880 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
882 fix0 = _mm_setzero_ps();
883 fiy0 = _mm_setzero_ps();
884 fiz0 = _mm_setzero_ps();
885 fix1 = _mm_setzero_ps();
886 fiy1 = _mm_setzero_ps();
887 fiz1 = _mm_setzero_ps();
888 fix2 = _mm_setzero_ps();
889 fiy2 = _mm_setzero_ps();
890 fiz2 = _mm_setzero_ps();
892 /* Start inner kernel loop */
893 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
896 /* Get j neighbor index, and coordinate index */
901 j_coord_offsetA = DIM*jnrA;
902 j_coord_offsetB = DIM*jnrB;
903 j_coord_offsetC = DIM*jnrC;
904 j_coord_offsetD = DIM*jnrD;
906 /* load j atom coordinates */
907 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
908 x+j_coord_offsetC,x+j_coord_offsetD,
911 /* Calculate displacement vector */
912 dx00 = _mm_sub_ps(ix0,jx0);
913 dy00 = _mm_sub_ps(iy0,jy0);
914 dz00 = _mm_sub_ps(iz0,jz0);
915 dx10 = _mm_sub_ps(ix1,jx0);
916 dy10 = _mm_sub_ps(iy1,jy0);
917 dz10 = _mm_sub_ps(iz1,jz0);
918 dx20 = _mm_sub_ps(ix2,jx0);
919 dy20 = _mm_sub_ps(iy2,jy0);
920 dz20 = _mm_sub_ps(iz2,jz0);
922 /* Calculate squared distance and things based on it */
923 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
924 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
925 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
927 rinv00 = gmx_mm_invsqrt_ps(rsq00);
928 rinv10 = gmx_mm_invsqrt_ps(rsq10);
929 rinv20 = gmx_mm_invsqrt_ps(rsq20);
931 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
932 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
933 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
935 /* Load parameters for j particles */
936 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
937 charge+jnrC+0,charge+jnrD+0);
938 vdwjidx0A = 2*vdwtype[jnrA+0];
939 vdwjidx0B = 2*vdwtype[jnrB+0];
940 vdwjidx0C = 2*vdwtype[jnrC+0];
941 vdwjidx0D = 2*vdwtype[jnrD+0];
943 fjx0 = _mm_setzero_ps();
944 fjy0 = _mm_setzero_ps();
945 fjz0 = _mm_setzero_ps();
947 /**************************
948 * CALCULATE INTERACTIONS *
949 **************************/
951 if (gmx_mm_any_lt(rsq00,rcutoff2))
954 r00 = _mm_mul_ps(rsq00,rinv00);
956 /* Compute parameters for interactions between i and j atoms */
957 qq00 = _mm_mul_ps(iq0,jq0);
958 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
959 vdwparam+vdwioffset0+vdwjidx0B,
960 vdwparam+vdwioffset0+vdwjidx0C,
961 vdwparam+vdwioffset0+vdwjidx0D,
964 /* EWALD ELECTROSTATICS */
966 /* Analytical PME correction */
967 zeta2 = _mm_mul_ps(beta2,rsq00);
968 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
969 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
970 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
971 felec = _mm_mul_ps(qq00,felec);
972 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
973 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
974 velec = _mm_mul_ps(qq00,velec);
976 /* LENNARD-JONES DISPERSION/REPULSION */
978 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
979 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
980 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
981 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
982 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
984 d = _mm_sub_ps(r00,rswitch);
985 d = _mm_max_ps(d,_mm_setzero_ps());
986 d2 = _mm_mul_ps(d,d);
987 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
989 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
991 /* Evaluate switch function */
992 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
993 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
994 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
995 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
997 fscal = _mm_add_ps(felec,fvdw);
999 fscal = _mm_and_ps(fscal,cutoff_mask);
1001 /* Update vectorial force */
1002 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1003 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1004 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1006 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1007 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1008 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1012 /**************************
1013 * CALCULATE INTERACTIONS *
1014 **************************/
1016 if (gmx_mm_any_lt(rsq10,rcutoff2))
1019 r10 = _mm_mul_ps(rsq10,rinv10);
1021 /* Compute parameters for interactions between i and j atoms */
1022 qq10 = _mm_mul_ps(iq1,jq0);
1024 /* EWALD ELECTROSTATICS */
1026 /* Analytical PME correction */
1027 zeta2 = _mm_mul_ps(beta2,rsq10);
1028 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1029 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1030 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1031 felec = _mm_mul_ps(qq10,felec);
1032 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1033 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
1034 velec = _mm_mul_ps(qq10,velec);
1036 d = _mm_sub_ps(r10,rswitch);
1037 d = _mm_max_ps(d,_mm_setzero_ps());
1038 d2 = _mm_mul_ps(d,d);
1039 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1041 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1043 /* Evaluate switch function */
1044 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1045 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1046 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1050 fscal = _mm_and_ps(fscal,cutoff_mask);
1052 /* Update vectorial force */
1053 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1054 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1055 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1057 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1058 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1059 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1063 /**************************
1064 * CALCULATE INTERACTIONS *
1065 **************************/
1067 if (gmx_mm_any_lt(rsq20,rcutoff2))
1070 r20 = _mm_mul_ps(rsq20,rinv20);
1072 /* Compute parameters for interactions between i and j atoms */
1073 qq20 = _mm_mul_ps(iq2,jq0);
1075 /* EWALD ELECTROSTATICS */
1077 /* Analytical PME correction */
1078 zeta2 = _mm_mul_ps(beta2,rsq20);
1079 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1080 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1081 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1082 felec = _mm_mul_ps(qq20,felec);
1083 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1084 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
1085 velec = _mm_mul_ps(qq20,velec);
1087 d = _mm_sub_ps(r20,rswitch);
1088 d = _mm_max_ps(d,_mm_setzero_ps());
1089 d2 = _mm_mul_ps(d,d);
1090 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1092 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1094 /* Evaluate switch function */
1095 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1096 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1097 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1101 fscal = _mm_and_ps(fscal,cutoff_mask);
1103 /* Update vectorial force */
1104 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1105 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1106 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1108 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1109 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1110 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1114 fjptrA = f+j_coord_offsetA;
1115 fjptrB = f+j_coord_offsetB;
1116 fjptrC = f+j_coord_offsetC;
1117 fjptrD = f+j_coord_offsetD;
1119 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1121 /* Inner loop uses 165 flops */
1124 if(jidx<j_index_end)
1127 /* Get j neighbor index, and coordinate index */
1128 jnrlistA = jjnr[jidx];
1129 jnrlistB = jjnr[jidx+1];
1130 jnrlistC = jjnr[jidx+2];
1131 jnrlistD = jjnr[jidx+3];
1132 /* Sign of each element will be negative for non-real atoms.
1133 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1134 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1136 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1137 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1138 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1139 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1140 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1141 j_coord_offsetA = DIM*jnrA;
1142 j_coord_offsetB = DIM*jnrB;
1143 j_coord_offsetC = DIM*jnrC;
1144 j_coord_offsetD = DIM*jnrD;
1146 /* load j atom coordinates */
1147 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1148 x+j_coord_offsetC,x+j_coord_offsetD,
1151 /* Calculate displacement vector */
1152 dx00 = _mm_sub_ps(ix0,jx0);
1153 dy00 = _mm_sub_ps(iy0,jy0);
1154 dz00 = _mm_sub_ps(iz0,jz0);
1155 dx10 = _mm_sub_ps(ix1,jx0);
1156 dy10 = _mm_sub_ps(iy1,jy0);
1157 dz10 = _mm_sub_ps(iz1,jz0);
1158 dx20 = _mm_sub_ps(ix2,jx0);
1159 dy20 = _mm_sub_ps(iy2,jy0);
1160 dz20 = _mm_sub_ps(iz2,jz0);
1162 /* Calculate squared distance and things based on it */
1163 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1164 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1165 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1167 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1168 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1169 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1171 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1172 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1173 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1175 /* Load parameters for j particles */
1176 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1177 charge+jnrC+0,charge+jnrD+0);
1178 vdwjidx0A = 2*vdwtype[jnrA+0];
1179 vdwjidx0B = 2*vdwtype[jnrB+0];
1180 vdwjidx0C = 2*vdwtype[jnrC+0];
1181 vdwjidx0D = 2*vdwtype[jnrD+0];
1183 fjx0 = _mm_setzero_ps();
1184 fjy0 = _mm_setzero_ps();
1185 fjz0 = _mm_setzero_ps();
1187 /**************************
1188 * CALCULATE INTERACTIONS *
1189 **************************/
1191 if (gmx_mm_any_lt(rsq00,rcutoff2))
1194 r00 = _mm_mul_ps(rsq00,rinv00);
1195 r00 = _mm_andnot_ps(dummy_mask,r00);
1197 /* Compute parameters for interactions between i and j atoms */
1198 qq00 = _mm_mul_ps(iq0,jq0);
1199 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1200 vdwparam+vdwioffset0+vdwjidx0B,
1201 vdwparam+vdwioffset0+vdwjidx0C,
1202 vdwparam+vdwioffset0+vdwjidx0D,
1205 /* EWALD ELECTROSTATICS */
1207 /* Analytical PME correction */
1208 zeta2 = _mm_mul_ps(beta2,rsq00);
1209 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
1210 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1211 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1212 felec = _mm_mul_ps(qq00,felec);
1213 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1214 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
1215 velec = _mm_mul_ps(qq00,velec);
1217 /* LENNARD-JONES DISPERSION/REPULSION */
1219 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1220 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1221 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1222 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
1223 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1225 d = _mm_sub_ps(r00,rswitch);
1226 d = _mm_max_ps(d,_mm_setzero_ps());
1227 d2 = _mm_mul_ps(d,d);
1228 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1230 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1232 /* Evaluate switch function */
1233 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1234 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
1235 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1236 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1238 fscal = _mm_add_ps(felec,fvdw);
1240 fscal = _mm_and_ps(fscal,cutoff_mask);
1242 fscal = _mm_andnot_ps(dummy_mask,fscal);
1244 /* Update vectorial force */
1245 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1246 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1247 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1249 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1250 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1251 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1255 /**************************
1256 * CALCULATE INTERACTIONS *
1257 **************************/
1259 if (gmx_mm_any_lt(rsq10,rcutoff2))
1262 r10 = _mm_mul_ps(rsq10,rinv10);
1263 r10 = _mm_andnot_ps(dummy_mask,r10);
1265 /* Compute parameters for interactions between i and j atoms */
1266 qq10 = _mm_mul_ps(iq1,jq0);
1268 /* EWALD ELECTROSTATICS */
1270 /* Analytical PME correction */
1271 zeta2 = _mm_mul_ps(beta2,rsq10);
1272 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1273 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1274 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1275 felec = _mm_mul_ps(qq10,felec);
1276 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1277 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
1278 velec = _mm_mul_ps(qq10,velec);
1280 d = _mm_sub_ps(r10,rswitch);
1281 d = _mm_max_ps(d,_mm_setzero_ps());
1282 d2 = _mm_mul_ps(d,d);
1283 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1285 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1287 /* Evaluate switch function */
1288 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1289 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1290 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1294 fscal = _mm_and_ps(fscal,cutoff_mask);
1296 fscal = _mm_andnot_ps(dummy_mask,fscal);
1298 /* Update vectorial force */
1299 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1300 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1301 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1303 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1304 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1305 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1309 /**************************
1310 * CALCULATE INTERACTIONS *
1311 **************************/
1313 if (gmx_mm_any_lt(rsq20,rcutoff2))
1316 r20 = _mm_mul_ps(rsq20,rinv20);
1317 r20 = _mm_andnot_ps(dummy_mask,r20);
1319 /* Compute parameters for interactions between i and j atoms */
1320 qq20 = _mm_mul_ps(iq2,jq0);
1322 /* EWALD ELECTROSTATICS */
1324 /* Analytical PME correction */
1325 zeta2 = _mm_mul_ps(beta2,rsq20);
1326 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1327 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1328 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1329 felec = _mm_mul_ps(qq20,felec);
1330 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1331 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
1332 velec = _mm_mul_ps(qq20,velec);
1334 d = _mm_sub_ps(r20,rswitch);
1335 d = _mm_max_ps(d,_mm_setzero_ps());
1336 d2 = _mm_mul_ps(d,d);
1337 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1339 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1341 /* Evaluate switch function */
1342 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1343 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1344 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1348 fscal = _mm_and_ps(fscal,cutoff_mask);
1350 fscal = _mm_andnot_ps(dummy_mask,fscal);
1352 /* Update vectorial force */
1353 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1354 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1355 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1357 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1358 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1359 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1363 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1364 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1365 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1366 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1368 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1370 /* Inner loop uses 168 flops */
1373 /* End of innermost loop */
1375 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1376 f+i_coord_offset,fshift+i_shift_offset);
1378 /* Increment number of inner iterations */
1379 inneriter += j_index_end - j_index_start;
1381 /* Outer loop uses 18 flops */
1384 /* Increment number of outer iterations */
1387 /* Update outer/inner flops */
1389 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*168);