2 * Note: this file was generated by the Gromacs sse4_1_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_sse4_1_single.h"
34 #include "kernelutil_x86_sse4_1_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_sse4_1_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_sse4_1_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
75 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
76 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
77 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
78 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
79 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
80 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
81 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
82 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
83 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
84 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
85 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
86 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
87 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
88 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
89 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
90 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
93 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
96 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
97 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
98 __m128 dummy_mask,cutoff_mask;
99 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
100 __m128 one = _mm_set1_ps(1.0);
101 __m128 two = _mm_set1_ps(2.0);
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = _mm_set1_ps(fr->epsfac);
114 charge = mdatoms->chargeA;
115 krf = _mm_set1_ps(fr->ic->k_rf);
116 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
117 crf = _mm_set1_ps(fr->ic->c_rf);
118 nvdwtype = fr->ntype;
120 vdwtype = mdatoms->typeA;
122 /* Setup water-specific parameters */
123 inr = nlist->iinr[0];
124 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
125 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
126 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
127 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
129 jq0 = _mm_set1_ps(charge[inr+0]);
130 jq1 = _mm_set1_ps(charge[inr+1]);
131 jq2 = _mm_set1_ps(charge[inr+2]);
132 vdwjidx0A = 2*vdwtype[inr+0];
133 qq00 = _mm_mul_ps(iq0,jq0);
134 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
135 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
136 qq01 = _mm_mul_ps(iq0,jq1);
137 qq02 = _mm_mul_ps(iq0,jq2);
138 qq10 = _mm_mul_ps(iq1,jq0);
139 qq11 = _mm_mul_ps(iq1,jq1);
140 qq12 = _mm_mul_ps(iq1,jq2);
141 qq20 = _mm_mul_ps(iq2,jq0);
142 qq21 = _mm_mul_ps(iq2,jq1);
143 qq22 = _mm_mul_ps(iq2,jq2);
145 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
146 rcutoff_scalar = fr->rcoulomb;
147 rcutoff = _mm_set1_ps(rcutoff_scalar);
148 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
150 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
151 rvdw = _mm_set1_ps(fr->rvdw);
153 /* Avoid stupid compiler warnings */
154 jnrA = jnrB = jnrC = jnrD = 0;
163 for(iidx=0;iidx<4*DIM;iidx++)
168 /* Start outer loop over neighborlists */
169 for(iidx=0; iidx<nri; iidx++)
171 /* Load shift vector for this list */
172 i_shift_offset = DIM*shiftidx[iidx];
174 /* Load limits for loop over neighbors */
175 j_index_start = jindex[iidx];
176 j_index_end = jindex[iidx+1];
178 /* Get outer coordinate index */
180 i_coord_offset = DIM*inr;
182 /* Load i particle coords and add shift vector */
183 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
184 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
186 fix0 = _mm_setzero_ps();
187 fiy0 = _mm_setzero_ps();
188 fiz0 = _mm_setzero_ps();
189 fix1 = _mm_setzero_ps();
190 fiy1 = _mm_setzero_ps();
191 fiz1 = _mm_setzero_ps();
192 fix2 = _mm_setzero_ps();
193 fiy2 = _mm_setzero_ps();
194 fiz2 = _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_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
216 x+j_coord_offsetC,x+j_coord_offsetD,
217 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
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 dx01 = _mm_sub_ps(ix0,jx1);
224 dy01 = _mm_sub_ps(iy0,jy1);
225 dz01 = _mm_sub_ps(iz0,jz1);
226 dx02 = _mm_sub_ps(ix0,jx2);
227 dy02 = _mm_sub_ps(iy0,jy2);
228 dz02 = _mm_sub_ps(iz0,jz2);
229 dx10 = _mm_sub_ps(ix1,jx0);
230 dy10 = _mm_sub_ps(iy1,jy0);
231 dz10 = _mm_sub_ps(iz1,jz0);
232 dx11 = _mm_sub_ps(ix1,jx1);
233 dy11 = _mm_sub_ps(iy1,jy1);
234 dz11 = _mm_sub_ps(iz1,jz1);
235 dx12 = _mm_sub_ps(ix1,jx2);
236 dy12 = _mm_sub_ps(iy1,jy2);
237 dz12 = _mm_sub_ps(iz1,jz2);
238 dx20 = _mm_sub_ps(ix2,jx0);
239 dy20 = _mm_sub_ps(iy2,jy0);
240 dz20 = _mm_sub_ps(iz2,jz0);
241 dx21 = _mm_sub_ps(ix2,jx1);
242 dy21 = _mm_sub_ps(iy2,jy1);
243 dz21 = _mm_sub_ps(iz2,jz1);
244 dx22 = _mm_sub_ps(ix2,jx2);
245 dy22 = _mm_sub_ps(iy2,jy2);
246 dz22 = _mm_sub_ps(iz2,jz2);
248 /* Calculate squared distance and things based on it */
249 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
250 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
251 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
252 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
253 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
254 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
255 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
256 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
257 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
259 rinv00 = gmx_mm_invsqrt_ps(rsq00);
260 rinv01 = gmx_mm_invsqrt_ps(rsq01);
261 rinv02 = gmx_mm_invsqrt_ps(rsq02);
262 rinv10 = gmx_mm_invsqrt_ps(rsq10);
263 rinv11 = gmx_mm_invsqrt_ps(rsq11);
264 rinv12 = gmx_mm_invsqrt_ps(rsq12);
265 rinv20 = gmx_mm_invsqrt_ps(rsq20);
266 rinv21 = gmx_mm_invsqrt_ps(rsq21);
267 rinv22 = gmx_mm_invsqrt_ps(rsq22);
269 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
270 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
271 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
272 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
273 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
274 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
275 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
276 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
277 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
279 fjx0 = _mm_setzero_ps();
280 fjy0 = _mm_setzero_ps();
281 fjz0 = _mm_setzero_ps();
282 fjx1 = _mm_setzero_ps();
283 fjy1 = _mm_setzero_ps();
284 fjz1 = _mm_setzero_ps();
285 fjx2 = _mm_setzero_ps();
286 fjy2 = _mm_setzero_ps();
287 fjz2 = _mm_setzero_ps();
289 /**************************
290 * CALCULATE INTERACTIONS *
291 **************************/
293 if (gmx_mm_any_lt(rsq00,rcutoff2))
296 /* REACTION-FIELD ELECTROSTATICS */
297 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
298 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
300 /* LENNARD-JONES DISPERSION/REPULSION */
302 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
303 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
304 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
305 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
306 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
307 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
309 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
311 /* Update potential sum for this i atom from the interaction with this j atom. */
312 velec = _mm_and_ps(velec,cutoff_mask);
313 velecsum = _mm_add_ps(velecsum,velec);
314 vvdw = _mm_and_ps(vvdw,cutoff_mask);
315 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
317 fscal = _mm_add_ps(felec,fvdw);
319 fscal = _mm_and_ps(fscal,cutoff_mask);
321 /* Calculate temporary vectorial force */
322 tx = _mm_mul_ps(fscal,dx00);
323 ty = _mm_mul_ps(fscal,dy00);
324 tz = _mm_mul_ps(fscal,dz00);
326 /* Update vectorial force */
327 fix0 = _mm_add_ps(fix0,tx);
328 fiy0 = _mm_add_ps(fiy0,ty);
329 fiz0 = _mm_add_ps(fiz0,tz);
331 fjx0 = _mm_add_ps(fjx0,tx);
332 fjy0 = _mm_add_ps(fjy0,ty);
333 fjz0 = _mm_add_ps(fjz0,tz);
337 /**************************
338 * CALCULATE INTERACTIONS *
339 **************************/
341 if (gmx_mm_any_lt(rsq01,rcutoff2))
344 /* REACTION-FIELD ELECTROSTATICS */
345 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
346 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
348 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
350 /* Update potential sum for this i atom from the interaction with this j atom. */
351 velec = _mm_and_ps(velec,cutoff_mask);
352 velecsum = _mm_add_ps(velecsum,velec);
356 fscal = _mm_and_ps(fscal,cutoff_mask);
358 /* Calculate temporary vectorial force */
359 tx = _mm_mul_ps(fscal,dx01);
360 ty = _mm_mul_ps(fscal,dy01);
361 tz = _mm_mul_ps(fscal,dz01);
363 /* Update vectorial force */
364 fix0 = _mm_add_ps(fix0,tx);
365 fiy0 = _mm_add_ps(fiy0,ty);
366 fiz0 = _mm_add_ps(fiz0,tz);
368 fjx1 = _mm_add_ps(fjx1,tx);
369 fjy1 = _mm_add_ps(fjy1,ty);
370 fjz1 = _mm_add_ps(fjz1,tz);
374 /**************************
375 * CALCULATE INTERACTIONS *
376 **************************/
378 if (gmx_mm_any_lt(rsq02,rcutoff2))
381 /* REACTION-FIELD ELECTROSTATICS */
382 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
383 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
385 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
387 /* Update potential sum for this i atom from the interaction with this j atom. */
388 velec = _mm_and_ps(velec,cutoff_mask);
389 velecsum = _mm_add_ps(velecsum,velec);
393 fscal = _mm_and_ps(fscal,cutoff_mask);
395 /* Calculate temporary vectorial force */
396 tx = _mm_mul_ps(fscal,dx02);
397 ty = _mm_mul_ps(fscal,dy02);
398 tz = _mm_mul_ps(fscal,dz02);
400 /* Update vectorial force */
401 fix0 = _mm_add_ps(fix0,tx);
402 fiy0 = _mm_add_ps(fiy0,ty);
403 fiz0 = _mm_add_ps(fiz0,tz);
405 fjx2 = _mm_add_ps(fjx2,tx);
406 fjy2 = _mm_add_ps(fjy2,ty);
407 fjz2 = _mm_add_ps(fjz2,tz);
411 /**************************
412 * CALCULATE INTERACTIONS *
413 **************************/
415 if (gmx_mm_any_lt(rsq10,rcutoff2))
418 /* REACTION-FIELD ELECTROSTATICS */
419 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
420 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
422 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
424 /* Update potential sum for this i atom from the interaction with this j atom. */
425 velec = _mm_and_ps(velec,cutoff_mask);
426 velecsum = _mm_add_ps(velecsum,velec);
430 fscal = _mm_and_ps(fscal,cutoff_mask);
432 /* Calculate temporary vectorial force */
433 tx = _mm_mul_ps(fscal,dx10);
434 ty = _mm_mul_ps(fscal,dy10);
435 tz = _mm_mul_ps(fscal,dz10);
437 /* Update vectorial force */
438 fix1 = _mm_add_ps(fix1,tx);
439 fiy1 = _mm_add_ps(fiy1,ty);
440 fiz1 = _mm_add_ps(fiz1,tz);
442 fjx0 = _mm_add_ps(fjx0,tx);
443 fjy0 = _mm_add_ps(fjy0,ty);
444 fjz0 = _mm_add_ps(fjz0,tz);
448 /**************************
449 * CALCULATE INTERACTIONS *
450 **************************/
452 if (gmx_mm_any_lt(rsq11,rcutoff2))
455 /* REACTION-FIELD ELECTROSTATICS */
456 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
457 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
459 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
461 /* Update potential sum for this i atom from the interaction with this j atom. */
462 velec = _mm_and_ps(velec,cutoff_mask);
463 velecsum = _mm_add_ps(velecsum,velec);
467 fscal = _mm_and_ps(fscal,cutoff_mask);
469 /* Calculate temporary vectorial force */
470 tx = _mm_mul_ps(fscal,dx11);
471 ty = _mm_mul_ps(fscal,dy11);
472 tz = _mm_mul_ps(fscal,dz11);
474 /* Update vectorial force */
475 fix1 = _mm_add_ps(fix1,tx);
476 fiy1 = _mm_add_ps(fiy1,ty);
477 fiz1 = _mm_add_ps(fiz1,tz);
479 fjx1 = _mm_add_ps(fjx1,tx);
480 fjy1 = _mm_add_ps(fjy1,ty);
481 fjz1 = _mm_add_ps(fjz1,tz);
485 /**************************
486 * CALCULATE INTERACTIONS *
487 **************************/
489 if (gmx_mm_any_lt(rsq12,rcutoff2))
492 /* REACTION-FIELD ELECTROSTATICS */
493 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
494 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
496 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
498 /* Update potential sum for this i atom from the interaction with this j atom. */
499 velec = _mm_and_ps(velec,cutoff_mask);
500 velecsum = _mm_add_ps(velecsum,velec);
504 fscal = _mm_and_ps(fscal,cutoff_mask);
506 /* Calculate temporary vectorial force */
507 tx = _mm_mul_ps(fscal,dx12);
508 ty = _mm_mul_ps(fscal,dy12);
509 tz = _mm_mul_ps(fscal,dz12);
511 /* Update vectorial force */
512 fix1 = _mm_add_ps(fix1,tx);
513 fiy1 = _mm_add_ps(fiy1,ty);
514 fiz1 = _mm_add_ps(fiz1,tz);
516 fjx2 = _mm_add_ps(fjx2,tx);
517 fjy2 = _mm_add_ps(fjy2,ty);
518 fjz2 = _mm_add_ps(fjz2,tz);
522 /**************************
523 * CALCULATE INTERACTIONS *
524 **************************/
526 if (gmx_mm_any_lt(rsq20,rcutoff2))
529 /* REACTION-FIELD ELECTROSTATICS */
530 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
531 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
533 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
535 /* Update potential sum for this i atom from the interaction with this j atom. */
536 velec = _mm_and_ps(velec,cutoff_mask);
537 velecsum = _mm_add_ps(velecsum,velec);
541 fscal = _mm_and_ps(fscal,cutoff_mask);
543 /* Calculate temporary vectorial force */
544 tx = _mm_mul_ps(fscal,dx20);
545 ty = _mm_mul_ps(fscal,dy20);
546 tz = _mm_mul_ps(fscal,dz20);
548 /* Update vectorial force */
549 fix2 = _mm_add_ps(fix2,tx);
550 fiy2 = _mm_add_ps(fiy2,ty);
551 fiz2 = _mm_add_ps(fiz2,tz);
553 fjx0 = _mm_add_ps(fjx0,tx);
554 fjy0 = _mm_add_ps(fjy0,ty);
555 fjz0 = _mm_add_ps(fjz0,tz);
559 /**************************
560 * CALCULATE INTERACTIONS *
561 **************************/
563 if (gmx_mm_any_lt(rsq21,rcutoff2))
566 /* REACTION-FIELD ELECTROSTATICS */
567 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
568 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
570 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
572 /* Update potential sum for this i atom from the interaction with this j atom. */
573 velec = _mm_and_ps(velec,cutoff_mask);
574 velecsum = _mm_add_ps(velecsum,velec);
578 fscal = _mm_and_ps(fscal,cutoff_mask);
580 /* Calculate temporary vectorial force */
581 tx = _mm_mul_ps(fscal,dx21);
582 ty = _mm_mul_ps(fscal,dy21);
583 tz = _mm_mul_ps(fscal,dz21);
585 /* Update vectorial force */
586 fix2 = _mm_add_ps(fix2,tx);
587 fiy2 = _mm_add_ps(fiy2,ty);
588 fiz2 = _mm_add_ps(fiz2,tz);
590 fjx1 = _mm_add_ps(fjx1,tx);
591 fjy1 = _mm_add_ps(fjy1,ty);
592 fjz1 = _mm_add_ps(fjz1,tz);
596 /**************************
597 * CALCULATE INTERACTIONS *
598 **************************/
600 if (gmx_mm_any_lt(rsq22,rcutoff2))
603 /* REACTION-FIELD ELECTROSTATICS */
604 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
605 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
607 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
609 /* Update potential sum for this i atom from the interaction with this j atom. */
610 velec = _mm_and_ps(velec,cutoff_mask);
611 velecsum = _mm_add_ps(velecsum,velec);
615 fscal = _mm_and_ps(fscal,cutoff_mask);
617 /* Calculate temporary vectorial force */
618 tx = _mm_mul_ps(fscal,dx22);
619 ty = _mm_mul_ps(fscal,dy22);
620 tz = _mm_mul_ps(fscal,dz22);
622 /* Update vectorial force */
623 fix2 = _mm_add_ps(fix2,tx);
624 fiy2 = _mm_add_ps(fiy2,ty);
625 fiz2 = _mm_add_ps(fiz2,tz);
627 fjx2 = _mm_add_ps(fjx2,tx);
628 fjy2 = _mm_add_ps(fjy2,ty);
629 fjz2 = _mm_add_ps(fjz2,tz);
633 fjptrA = f+j_coord_offsetA;
634 fjptrB = f+j_coord_offsetB;
635 fjptrC = f+j_coord_offsetC;
636 fjptrD = f+j_coord_offsetD;
638 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
639 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
641 /* Inner loop uses 342 flops */
647 /* Get j neighbor index, and coordinate index */
648 jnrlistA = jjnr[jidx];
649 jnrlistB = jjnr[jidx+1];
650 jnrlistC = jjnr[jidx+2];
651 jnrlistD = jjnr[jidx+3];
652 /* Sign of each element will be negative for non-real atoms.
653 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
654 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
656 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
657 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
658 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
659 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
660 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
661 j_coord_offsetA = DIM*jnrA;
662 j_coord_offsetB = DIM*jnrB;
663 j_coord_offsetC = DIM*jnrC;
664 j_coord_offsetD = DIM*jnrD;
666 /* load j atom coordinates */
667 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
668 x+j_coord_offsetC,x+j_coord_offsetD,
669 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
671 /* Calculate displacement vector */
672 dx00 = _mm_sub_ps(ix0,jx0);
673 dy00 = _mm_sub_ps(iy0,jy0);
674 dz00 = _mm_sub_ps(iz0,jz0);
675 dx01 = _mm_sub_ps(ix0,jx1);
676 dy01 = _mm_sub_ps(iy0,jy1);
677 dz01 = _mm_sub_ps(iz0,jz1);
678 dx02 = _mm_sub_ps(ix0,jx2);
679 dy02 = _mm_sub_ps(iy0,jy2);
680 dz02 = _mm_sub_ps(iz0,jz2);
681 dx10 = _mm_sub_ps(ix1,jx0);
682 dy10 = _mm_sub_ps(iy1,jy0);
683 dz10 = _mm_sub_ps(iz1,jz0);
684 dx11 = _mm_sub_ps(ix1,jx1);
685 dy11 = _mm_sub_ps(iy1,jy1);
686 dz11 = _mm_sub_ps(iz1,jz1);
687 dx12 = _mm_sub_ps(ix1,jx2);
688 dy12 = _mm_sub_ps(iy1,jy2);
689 dz12 = _mm_sub_ps(iz1,jz2);
690 dx20 = _mm_sub_ps(ix2,jx0);
691 dy20 = _mm_sub_ps(iy2,jy0);
692 dz20 = _mm_sub_ps(iz2,jz0);
693 dx21 = _mm_sub_ps(ix2,jx1);
694 dy21 = _mm_sub_ps(iy2,jy1);
695 dz21 = _mm_sub_ps(iz2,jz1);
696 dx22 = _mm_sub_ps(ix2,jx2);
697 dy22 = _mm_sub_ps(iy2,jy2);
698 dz22 = _mm_sub_ps(iz2,jz2);
700 /* Calculate squared distance and things based on it */
701 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
702 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
703 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
704 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
705 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
706 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
707 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
708 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
709 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
711 rinv00 = gmx_mm_invsqrt_ps(rsq00);
712 rinv01 = gmx_mm_invsqrt_ps(rsq01);
713 rinv02 = gmx_mm_invsqrt_ps(rsq02);
714 rinv10 = gmx_mm_invsqrt_ps(rsq10);
715 rinv11 = gmx_mm_invsqrt_ps(rsq11);
716 rinv12 = gmx_mm_invsqrt_ps(rsq12);
717 rinv20 = gmx_mm_invsqrt_ps(rsq20);
718 rinv21 = gmx_mm_invsqrt_ps(rsq21);
719 rinv22 = gmx_mm_invsqrt_ps(rsq22);
721 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
722 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
723 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
724 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
725 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
726 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
727 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
728 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
729 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
731 fjx0 = _mm_setzero_ps();
732 fjy0 = _mm_setzero_ps();
733 fjz0 = _mm_setzero_ps();
734 fjx1 = _mm_setzero_ps();
735 fjy1 = _mm_setzero_ps();
736 fjz1 = _mm_setzero_ps();
737 fjx2 = _mm_setzero_ps();
738 fjy2 = _mm_setzero_ps();
739 fjz2 = _mm_setzero_ps();
741 /**************************
742 * CALCULATE INTERACTIONS *
743 **************************/
745 if (gmx_mm_any_lt(rsq00,rcutoff2))
748 /* REACTION-FIELD ELECTROSTATICS */
749 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
750 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
752 /* LENNARD-JONES DISPERSION/REPULSION */
754 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
755 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
756 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
757 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
758 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
759 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
761 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
763 /* Update potential sum for this i atom from the interaction with this j atom. */
764 velec = _mm_and_ps(velec,cutoff_mask);
765 velec = _mm_andnot_ps(dummy_mask,velec);
766 velecsum = _mm_add_ps(velecsum,velec);
767 vvdw = _mm_and_ps(vvdw,cutoff_mask);
768 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
769 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
771 fscal = _mm_add_ps(felec,fvdw);
773 fscal = _mm_and_ps(fscal,cutoff_mask);
775 fscal = _mm_andnot_ps(dummy_mask,fscal);
777 /* Calculate temporary vectorial force */
778 tx = _mm_mul_ps(fscal,dx00);
779 ty = _mm_mul_ps(fscal,dy00);
780 tz = _mm_mul_ps(fscal,dz00);
782 /* Update vectorial force */
783 fix0 = _mm_add_ps(fix0,tx);
784 fiy0 = _mm_add_ps(fiy0,ty);
785 fiz0 = _mm_add_ps(fiz0,tz);
787 fjx0 = _mm_add_ps(fjx0,tx);
788 fjy0 = _mm_add_ps(fjy0,ty);
789 fjz0 = _mm_add_ps(fjz0,tz);
793 /**************************
794 * CALCULATE INTERACTIONS *
795 **************************/
797 if (gmx_mm_any_lt(rsq01,rcutoff2))
800 /* REACTION-FIELD ELECTROSTATICS */
801 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
802 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
804 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
806 /* Update potential sum for this i atom from the interaction with this j atom. */
807 velec = _mm_and_ps(velec,cutoff_mask);
808 velec = _mm_andnot_ps(dummy_mask,velec);
809 velecsum = _mm_add_ps(velecsum,velec);
813 fscal = _mm_and_ps(fscal,cutoff_mask);
815 fscal = _mm_andnot_ps(dummy_mask,fscal);
817 /* Calculate temporary vectorial force */
818 tx = _mm_mul_ps(fscal,dx01);
819 ty = _mm_mul_ps(fscal,dy01);
820 tz = _mm_mul_ps(fscal,dz01);
822 /* Update vectorial force */
823 fix0 = _mm_add_ps(fix0,tx);
824 fiy0 = _mm_add_ps(fiy0,ty);
825 fiz0 = _mm_add_ps(fiz0,tz);
827 fjx1 = _mm_add_ps(fjx1,tx);
828 fjy1 = _mm_add_ps(fjy1,ty);
829 fjz1 = _mm_add_ps(fjz1,tz);
833 /**************************
834 * CALCULATE INTERACTIONS *
835 **************************/
837 if (gmx_mm_any_lt(rsq02,rcutoff2))
840 /* REACTION-FIELD ELECTROSTATICS */
841 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
842 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
844 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
846 /* Update potential sum for this i atom from the interaction with this j atom. */
847 velec = _mm_and_ps(velec,cutoff_mask);
848 velec = _mm_andnot_ps(dummy_mask,velec);
849 velecsum = _mm_add_ps(velecsum,velec);
853 fscal = _mm_and_ps(fscal,cutoff_mask);
855 fscal = _mm_andnot_ps(dummy_mask,fscal);
857 /* Calculate temporary vectorial force */
858 tx = _mm_mul_ps(fscal,dx02);
859 ty = _mm_mul_ps(fscal,dy02);
860 tz = _mm_mul_ps(fscal,dz02);
862 /* Update vectorial force */
863 fix0 = _mm_add_ps(fix0,tx);
864 fiy0 = _mm_add_ps(fiy0,ty);
865 fiz0 = _mm_add_ps(fiz0,tz);
867 fjx2 = _mm_add_ps(fjx2,tx);
868 fjy2 = _mm_add_ps(fjy2,ty);
869 fjz2 = _mm_add_ps(fjz2,tz);
873 /**************************
874 * CALCULATE INTERACTIONS *
875 **************************/
877 if (gmx_mm_any_lt(rsq10,rcutoff2))
880 /* REACTION-FIELD ELECTROSTATICS */
881 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
882 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
884 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
886 /* Update potential sum for this i atom from the interaction with this j atom. */
887 velec = _mm_and_ps(velec,cutoff_mask);
888 velec = _mm_andnot_ps(dummy_mask,velec);
889 velecsum = _mm_add_ps(velecsum,velec);
893 fscal = _mm_and_ps(fscal,cutoff_mask);
895 fscal = _mm_andnot_ps(dummy_mask,fscal);
897 /* Calculate temporary vectorial force */
898 tx = _mm_mul_ps(fscal,dx10);
899 ty = _mm_mul_ps(fscal,dy10);
900 tz = _mm_mul_ps(fscal,dz10);
902 /* Update vectorial force */
903 fix1 = _mm_add_ps(fix1,tx);
904 fiy1 = _mm_add_ps(fiy1,ty);
905 fiz1 = _mm_add_ps(fiz1,tz);
907 fjx0 = _mm_add_ps(fjx0,tx);
908 fjy0 = _mm_add_ps(fjy0,ty);
909 fjz0 = _mm_add_ps(fjz0,tz);
913 /**************************
914 * CALCULATE INTERACTIONS *
915 **************************/
917 if (gmx_mm_any_lt(rsq11,rcutoff2))
920 /* REACTION-FIELD ELECTROSTATICS */
921 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
922 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
924 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
926 /* Update potential sum for this i atom from the interaction with this j atom. */
927 velec = _mm_and_ps(velec,cutoff_mask);
928 velec = _mm_andnot_ps(dummy_mask,velec);
929 velecsum = _mm_add_ps(velecsum,velec);
933 fscal = _mm_and_ps(fscal,cutoff_mask);
935 fscal = _mm_andnot_ps(dummy_mask,fscal);
937 /* Calculate temporary vectorial force */
938 tx = _mm_mul_ps(fscal,dx11);
939 ty = _mm_mul_ps(fscal,dy11);
940 tz = _mm_mul_ps(fscal,dz11);
942 /* Update vectorial force */
943 fix1 = _mm_add_ps(fix1,tx);
944 fiy1 = _mm_add_ps(fiy1,ty);
945 fiz1 = _mm_add_ps(fiz1,tz);
947 fjx1 = _mm_add_ps(fjx1,tx);
948 fjy1 = _mm_add_ps(fjy1,ty);
949 fjz1 = _mm_add_ps(fjz1,tz);
953 /**************************
954 * CALCULATE INTERACTIONS *
955 **************************/
957 if (gmx_mm_any_lt(rsq12,rcutoff2))
960 /* REACTION-FIELD ELECTROSTATICS */
961 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
962 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
964 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
966 /* Update potential sum for this i atom from the interaction with this j atom. */
967 velec = _mm_and_ps(velec,cutoff_mask);
968 velec = _mm_andnot_ps(dummy_mask,velec);
969 velecsum = _mm_add_ps(velecsum,velec);
973 fscal = _mm_and_ps(fscal,cutoff_mask);
975 fscal = _mm_andnot_ps(dummy_mask,fscal);
977 /* Calculate temporary vectorial force */
978 tx = _mm_mul_ps(fscal,dx12);
979 ty = _mm_mul_ps(fscal,dy12);
980 tz = _mm_mul_ps(fscal,dz12);
982 /* Update vectorial force */
983 fix1 = _mm_add_ps(fix1,tx);
984 fiy1 = _mm_add_ps(fiy1,ty);
985 fiz1 = _mm_add_ps(fiz1,tz);
987 fjx2 = _mm_add_ps(fjx2,tx);
988 fjy2 = _mm_add_ps(fjy2,ty);
989 fjz2 = _mm_add_ps(fjz2,tz);
993 /**************************
994 * CALCULATE INTERACTIONS *
995 **************************/
997 if (gmx_mm_any_lt(rsq20,rcutoff2))
1000 /* REACTION-FIELD ELECTROSTATICS */
1001 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
1002 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1004 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1006 /* Update potential sum for this i atom from the interaction with this j atom. */
1007 velec = _mm_and_ps(velec,cutoff_mask);
1008 velec = _mm_andnot_ps(dummy_mask,velec);
1009 velecsum = _mm_add_ps(velecsum,velec);
1013 fscal = _mm_and_ps(fscal,cutoff_mask);
1015 fscal = _mm_andnot_ps(dummy_mask,fscal);
1017 /* Calculate temporary vectorial force */
1018 tx = _mm_mul_ps(fscal,dx20);
1019 ty = _mm_mul_ps(fscal,dy20);
1020 tz = _mm_mul_ps(fscal,dz20);
1022 /* Update vectorial force */
1023 fix2 = _mm_add_ps(fix2,tx);
1024 fiy2 = _mm_add_ps(fiy2,ty);
1025 fiz2 = _mm_add_ps(fiz2,tz);
1027 fjx0 = _mm_add_ps(fjx0,tx);
1028 fjy0 = _mm_add_ps(fjy0,ty);
1029 fjz0 = _mm_add_ps(fjz0,tz);
1033 /**************************
1034 * CALCULATE INTERACTIONS *
1035 **************************/
1037 if (gmx_mm_any_lt(rsq21,rcutoff2))
1040 /* REACTION-FIELD ELECTROSTATICS */
1041 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
1042 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1044 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1046 /* Update potential sum for this i atom from the interaction with this j atom. */
1047 velec = _mm_and_ps(velec,cutoff_mask);
1048 velec = _mm_andnot_ps(dummy_mask,velec);
1049 velecsum = _mm_add_ps(velecsum,velec);
1053 fscal = _mm_and_ps(fscal,cutoff_mask);
1055 fscal = _mm_andnot_ps(dummy_mask,fscal);
1057 /* Calculate temporary vectorial force */
1058 tx = _mm_mul_ps(fscal,dx21);
1059 ty = _mm_mul_ps(fscal,dy21);
1060 tz = _mm_mul_ps(fscal,dz21);
1062 /* Update vectorial force */
1063 fix2 = _mm_add_ps(fix2,tx);
1064 fiy2 = _mm_add_ps(fiy2,ty);
1065 fiz2 = _mm_add_ps(fiz2,tz);
1067 fjx1 = _mm_add_ps(fjx1,tx);
1068 fjy1 = _mm_add_ps(fjy1,ty);
1069 fjz1 = _mm_add_ps(fjz1,tz);
1073 /**************************
1074 * CALCULATE INTERACTIONS *
1075 **************************/
1077 if (gmx_mm_any_lt(rsq22,rcutoff2))
1080 /* REACTION-FIELD ELECTROSTATICS */
1081 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
1082 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1084 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1086 /* Update potential sum for this i atom from the interaction with this j atom. */
1087 velec = _mm_and_ps(velec,cutoff_mask);
1088 velec = _mm_andnot_ps(dummy_mask,velec);
1089 velecsum = _mm_add_ps(velecsum,velec);
1093 fscal = _mm_and_ps(fscal,cutoff_mask);
1095 fscal = _mm_andnot_ps(dummy_mask,fscal);
1097 /* Calculate temporary vectorial force */
1098 tx = _mm_mul_ps(fscal,dx22);
1099 ty = _mm_mul_ps(fscal,dy22);
1100 tz = _mm_mul_ps(fscal,dz22);
1102 /* Update vectorial force */
1103 fix2 = _mm_add_ps(fix2,tx);
1104 fiy2 = _mm_add_ps(fiy2,ty);
1105 fiz2 = _mm_add_ps(fiz2,tz);
1107 fjx2 = _mm_add_ps(fjx2,tx);
1108 fjy2 = _mm_add_ps(fjy2,ty);
1109 fjz2 = _mm_add_ps(fjz2,tz);
1113 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1114 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1115 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1116 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1118 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1119 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1121 /* Inner loop uses 342 flops */
1124 /* End of innermost loop */
1126 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1127 f+i_coord_offset,fshift+i_shift_offset);
1130 /* Update potential energies */
1131 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1132 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1134 /* Increment number of inner iterations */
1135 inneriter += j_index_end - j_index_start;
1137 /* Outer loop uses 20 flops */
1140 /* Increment number of outer iterations */
1143 /* Update outer/inner flops */
1145 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*342);
1148 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_sse4_1_single
1149 * Electrostatics interaction: ReactionField
1150 * VdW interaction: LennardJones
1151 * Geometry: Water3-Water3
1152 * Calculate force/pot: Force
1155 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_sse4_1_single
1156 (t_nblist * gmx_restrict nlist,
1157 rvec * gmx_restrict xx,
1158 rvec * gmx_restrict ff,
1159 t_forcerec * gmx_restrict fr,
1160 t_mdatoms * gmx_restrict mdatoms,
1161 nb_kernel_data_t * gmx_restrict kernel_data,
1162 t_nrnb * gmx_restrict nrnb)
1164 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1165 * just 0 for non-waters.
1166 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1167 * jnr indices corresponding to data put in the four positions in the SIMD register.
1169 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1170 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1171 int jnrA,jnrB,jnrC,jnrD;
1172 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1173 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1174 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1175 real rcutoff_scalar;
1176 real *shiftvec,*fshift,*x,*f;
1177 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1178 real scratch[4*DIM];
1179 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1181 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1183 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1185 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1186 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1187 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1188 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1189 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1190 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1191 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1192 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1193 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1194 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1195 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1196 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1197 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1198 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1199 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1200 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1201 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1204 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1207 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1208 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1209 __m128 dummy_mask,cutoff_mask;
1210 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1211 __m128 one = _mm_set1_ps(1.0);
1212 __m128 two = _mm_set1_ps(2.0);
1218 jindex = nlist->jindex;
1220 shiftidx = nlist->shift;
1222 shiftvec = fr->shift_vec[0];
1223 fshift = fr->fshift[0];
1224 facel = _mm_set1_ps(fr->epsfac);
1225 charge = mdatoms->chargeA;
1226 krf = _mm_set1_ps(fr->ic->k_rf);
1227 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1228 crf = _mm_set1_ps(fr->ic->c_rf);
1229 nvdwtype = fr->ntype;
1230 vdwparam = fr->nbfp;
1231 vdwtype = mdatoms->typeA;
1233 /* Setup water-specific parameters */
1234 inr = nlist->iinr[0];
1235 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1236 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1237 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1238 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1240 jq0 = _mm_set1_ps(charge[inr+0]);
1241 jq1 = _mm_set1_ps(charge[inr+1]);
1242 jq2 = _mm_set1_ps(charge[inr+2]);
1243 vdwjidx0A = 2*vdwtype[inr+0];
1244 qq00 = _mm_mul_ps(iq0,jq0);
1245 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1246 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1247 qq01 = _mm_mul_ps(iq0,jq1);
1248 qq02 = _mm_mul_ps(iq0,jq2);
1249 qq10 = _mm_mul_ps(iq1,jq0);
1250 qq11 = _mm_mul_ps(iq1,jq1);
1251 qq12 = _mm_mul_ps(iq1,jq2);
1252 qq20 = _mm_mul_ps(iq2,jq0);
1253 qq21 = _mm_mul_ps(iq2,jq1);
1254 qq22 = _mm_mul_ps(iq2,jq2);
1256 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1257 rcutoff_scalar = fr->rcoulomb;
1258 rcutoff = _mm_set1_ps(rcutoff_scalar);
1259 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1261 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
1262 rvdw = _mm_set1_ps(fr->rvdw);
1264 /* Avoid stupid compiler warnings */
1265 jnrA = jnrB = jnrC = jnrD = 0;
1266 j_coord_offsetA = 0;
1267 j_coord_offsetB = 0;
1268 j_coord_offsetC = 0;
1269 j_coord_offsetD = 0;
1274 for(iidx=0;iidx<4*DIM;iidx++)
1276 scratch[iidx] = 0.0;
1279 /* Start outer loop over neighborlists */
1280 for(iidx=0; iidx<nri; iidx++)
1282 /* Load shift vector for this list */
1283 i_shift_offset = DIM*shiftidx[iidx];
1285 /* Load limits for loop over neighbors */
1286 j_index_start = jindex[iidx];
1287 j_index_end = jindex[iidx+1];
1289 /* Get outer coordinate index */
1291 i_coord_offset = DIM*inr;
1293 /* Load i particle coords and add shift vector */
1294 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1295 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1297 fix0 = _mm_setzero_ps();
1298 fiy0 = _mm_setzero_ps();
1299 fiz0 = _mm_setzero_ps();
1300 fix1 = _mm_setzero_ps();
1301 fiy1 = _mm_setzero_ps();
1302 fiz1 = _mm_setzero_ps();
1303 fix2 = _mm_setzero_ps();
1304 fiy2 = _mm_setzero_ps();
1305 fiz2 = _mm_setzero_ps();
1307 /* Start inner kernel loop */
1308 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1311 /* Get j neighbor index, and coordinate index */
1313 jnrB = jjnr[jidx+1];
1314 jnrC = jjnr[jidx+2];
1315 jnrD = jjnr[jidx+3];
1316 j_coord_offsetA = DIM*jnrA;
1317 j_coord_offsetB = DIM*jnrB;
1318 j_coord_offsetC = DIM*jnrC;
1319 j_coord_offsetD = DIM*jnrD;
1321 /* load j atom coordinates */
1322 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1323 x+j_coord_offsetC,x+j_coord_offsetD,
1324 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1326 /* Calculate displacement vector */
1327 dx00 = _mm_sub_ps(ix0,jx0);
1328 dy00 = _mm_sub_ps(iy0,jy0);
1329 dz00 = _mm_sub_ps(iz0,jz0);
1330 dx01 = _mm_sub_ps(ix0,jx1);
1331 dy01 = _mm_sub_ps(iy0,jy1);
1332 dz01 = _mm_sub_ps(iz0,jz1);
1333 dx02 = _mm_sub_ps(ix0,jx2);
1334 dy02 = _mm_sub_ps(iy0,jy2);
1335 dz02 = _mm_sub_ps(iz0,jz2);
1336 dx10 = _mm_sub_ps(ix1,jx0);
1337 dy10 = _mm_sub_ps(iy1,jy0);
1338 dz10 = _mm_sub_ps(iz1,jz0);
1339 dx11 = _mm_sub_ps(ix1,jx1);
1340 dy11 = _mm_sub_ps(iy1,jy1);
1341 dz11 = _mm_sub_ps(iz1,jz1);
1342 dx12 = _mm_sub_ps(ix1,jx2);
1343 dy12 = _mm_sub_ps(iy1,jy2);
1344 dz12 = _mm_sub_ps(iz1,jz2);
1345 dx20 = _mm_sub_ps(ix2,jx0);
1346 dy20 = _mm_sub_ps(iy2,jy0);
1347 dz20 = _mm_sub_ps(iz2,jz0);
1348 dx21 = _mm_sub_ps(ix2,jx1);
1349 dy21 = _mm_sub_ps(iy2,jy1);
1350 dz21 = _mm_sub_ps(iz2,jz1);
1351 dx22 = _mm_sub_ps(ix2,jx2);
1352 dy22 = _mm_sub_ps(iy2,jy2);
1353 dz22 = _mm_sub_ps(iz2,jz2);
1355 /* Calculate squared distance and things based on it */
1356 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1357 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1358 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1359 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1360 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1361 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1362 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1363 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1364 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1366 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1367 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1368 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1369 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1370 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1371 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1372 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1373 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1374 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1376 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1377 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1378 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1379 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1380 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1381 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1382 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1383 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1384 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1386 fjx0 = _mm_setzero_ps();
1387 fjy0 = _mm_setzero_ps();
1388 fjz0 = _mm_setzero_ps();
1389 fjx1 = _mm_setzero_ps();
1390 fjy1 = _mm_setzero_ps();
1391 fjz1 = _mm_setzero_ps();
1392 fjx2 = _mm_setzero_ps();
1393 fjy2 = _mm_setzero_ps();
1394 fjz2 = _mm_setzero_ps();
1396 /**************************
1397 * CALCULATE INTERACTIONS *
1398 **************************/
1400 if (gmx_mm_any_lt(rsq00,rcutoff2))
1403 /* REACTION-FIELD ELECTROSTATICS */
1404 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1406 /* LENNARD-JONES DISPERSION/REPULSION */
1408 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1409 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1411 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1413 fscal = _mm_add_ps(felec,fvdw);
1415 fscal = _mm_and_ps(fscal,cutoff_mask);
1417 /* Calculate temporary vectorial force */
1418 tx = _mm_mul_ps(fscal,dx00);
1419 ty = _mm_mul_ps(fscal,dy00);
1420 tz = _mm_mul_ps(fscal,dz00);
1422 /* Update vectorial force */
1423 fix0 = _mm_add_ps(fix0,tx);
1424 fiy0 = _mm_add_ps(fiy0,ty);
1425 fiz0 = _mm_add_ps(fiz0,tz);
1427 fjx0 = _mm_add_ps(fjx0,tx);
1428 fjy0 = _mm_add_ps(fjy0,ty);
1429 fjz0 = _mm_add_ps(fjz0,tz);
1433 /**************************
1434 * CALCULATE INTERACTIONS *
1435 **************************/
1437 if (gmx_mm_any_lt(rsq01,rcutoff2))
1440 /* REACTION-FIELD ELECTROSTATICS */
1441 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1443 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1447 fscal = _mm_and_ps(fscal,cutoff_mask);
1449 /* Calculate temporary vectorial force */
1450 tx = _mm_mul_ps(fscal,dx01);
1451 ty = _mm_mul_ps(fscal,dy01);
1452 tz = _mm_mul_ps(fscal,dz01);
1454 /* Update vectorial force */
1455 fix0 = _mm_add_ps(fix0,tx);
1456 fiy0 = _mm_add_ps(fiy0,ty);
1457 fiz0 = _mm_add_ps(fiz0,tz);
1459 fjx1 = _mm_add_ps(fjx1,tx);
1460 fjy1 = _mm_add_ps(fjy1,ty);
1461 fjz1 = _mm_add_ps(fjz1,tz);
1465 /**************************
1466 * CALCULATE INTERACTIONS *
1467 **************************/
1469 if (gmx_mm_any_lt(rsq02,rcutoff2))
1472 /* REACTION-FIELD ELECTROSTATICS */
1473 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1475 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1479 fscal = _mm_and_ps(fscal,cutoff_mask);
1481 /* Calculate temporary vectorial force */
1482 tx = _mm_mul_ps(fscal,dx02);
1483 ty = _mm_mul_ps(fscal,dy02);
1484 tz = _mm_mul_ps(fscal,dz02);
1486 /* Update vectorial force */
1487 fix0 = _mm_add_ps(fix0,tx);
1488 fiy0 = _mm_add_ps(fiy0,ty);
1489 fiz0 = _mm_add_ps(fiz0,tz);
1491 fjx2 = _mm_add_ps(fjx2,tx);
1492 fjy2 = _mm_add_ps(fjy2,ty);
1493 fjz2 = _mm_add_ps(fjz2,tz);
1497 /**************************
1498 * CALCULATE INTERACTIONS *
1499 **************************/
1501 if (gmx_mm_any_lt(rsq10,rcutoff2))
1504 /* REACTION-FIELD ELECTROSTATICS */
1505 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1507 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1511 fscal = _mm_and_ps(fscal,cutoff_mask);
1513 /* Calculate temporary vectorial force */
1514 tx = _mm_mul_ps(fscal,dx10);
1515 ty = _mm_mul_ps(fscal,dy10);
1516 tz = _mm_mul_ps(fscal,dz10);
1518 /* Update vectorial force */
1519 fix1 = _mm_add_ps(fix1,tx);
1520 fiy1 = _mm_add_ps(fiy1,ty);
1521 fiz1 = _mm_add_ps(fiz1,tz);
1523 fjx0 = _mm_add_ps(fjx0,tx);
1524 fjy0 = _mm_add_ps(fjy0,ty);
1525 fjz0 = _mm_add_ps(fjz0,tz);
1529 /**************************
1530 * CALCULATE INTERACTIONS *
1531 **************************/
1533 if (gmx_mm_any_lt(rsq11,rcutoff2))
1536 /* REACTION-FIELD ELECTROSTATICS */
1537 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1539 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1543 fscal = _mm_and_ps(fscal,cutoff_mask);
1545 /* Calculate temporary vectorial force */
1546 tx = _mm_mul_ps(fscal,dx11);
1547 ty = _mm_mul_ps(fscal,dy11);
1548 tz = _mm_mul_ps(fscal,dz11);
1550 /* Update vectorial force */
1551 fix1 = _mm_add_ps(fix1,tx);
1552 fiy1 = _mm_add_ps(fiy1,ty);
1553 fiz1 = _mm_add_ps(fiz1,tz);
1555 fjx1 = _mm_add_ps(fjx1,tx);
1556 fjy1 = _mm_add_ps(fjy1,ty);
1557 fjz1 = _mm_add_ps(fjz1,tz);
1561 /**************************
1562 * CALCULATE INTERACTIONS *
1563 **************************/
1565 if (gmx_mm_any_lt(rsq12,rcutoff2))
1568 /* REACTION-FIELD ELECTROSTATICS */
1569 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1571 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1575 fscal = _mm_and_ps(fscal,cutoff_mask);
1577 /* Calculate temporary vectorial force */
1578 tx = _mm_mul_ps(fscal,dx12);
1579 ty = _mm_mul_ps(fscal,dy12);
1580 tz = _mm_mul_ps(fscal,dz12);
1582 /* Update vectorial force */
1583 fix1 = _mm_add_ps(fix1,tx);
1584 fiy1 = _mm_add_ps(fiy1,ty);
1585 fiz1 = _mm_add_ps(fiz1,tz);
1587 fjx2 = _mm_add_ps(fjx2,tx);
1588 fjy2 = _mm_add_ps(fjy2,ty);
1589 fjz2 = _mm_add_ps(fjz2,tz);
1593 /**************************
1594 * CALCULATE INTERACTIONS *
1595 **************************/
1597 if (gmx_mm_any_lt(rsq20,rcutoff2))
1600 /* REACTION-FIELD ELECTROSTATICS */
1601 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1603 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1607 fscal = _mm_and_ps(fscal,cutoff_mask);
1609 /* Calculate temporary vectorial force */
1610 tx = _mm_mul_ps(fscal,dx20);
1611 ty = _mm_mul_ps(fscal,dy20);
1612 tz = _mm_mul_ps(fscal,dz20);
1614 /* Update vectorial force */
1615 fix2 = _mm_add_ps(fix2,tx);
1616 fiy2 = _mm_add_ps(fiy2,ty);
1617 fiz2 = _mm_add_ps(fiz2,tz);
1619 fjx0 = _mm_add_ps(fjx0,tx);
1620 fjy0 = _mm_add_ps(fjy0,ty);
1621 fjz0 = _mm_add_ps(fjz0,tz);
1625 /**************************
1626 * CALCULATE INTERACTIONS *
1627 **************************/
1629 if (gmx_mm_any_lt(rsq21,rcutoff2))
1632 /* REACTION-FIELD ELECTROSTATICS */
1633 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1635 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1639 fscal = _mm_and_ps(fscal,cutoff_mask);
1641 /* Calculate temporary vectorial force */
1642 tx = _mm_mul_ps(fscal,dx21);
1643 ty = _mm_mul_ps(fscal,dy21);
1644 tz = _mm_mul_ps(fscal,dz21);
1646 /* Update vectorial force */
1647 fix2 = _mm_add_ps(fix2,tx);
1648 fiy2 = _mm_add_ps(fiy2,ty);
1649 fiz2 = _mm_add_ps(fiz2,tz);
1651 fjx1 = _mm_add_ps(fjx1,tx);
1652 fjy1 = _mm_add_ps(fjy1,ty);
1653 fjz1 = _mm_add_ps(fjz1,tz);
1657 /**************************
1658 * CALCULATE INTERACTIONS *
1659 **************************/
1661 if (gmx_mm_any_lt(rsq22,rcutoff2))
1664 /* REACTION-FIELD ELECTROSTATICS */
1665 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1667 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1671 fscal = _mm_and_ps(fscal,cutoff_mask);
1673 /* Calculate temporary vectorial force */
1674 tx = _mm_mul_ps(fscal,dx22);
1675 ty = _mm_mul_ps(fscal,dy22);
1676 tz = _mm_mul_ps(fscal,dz22);
1678 /* Update vectorial force */
1679 fix2 = _mm_add_ps(fix2,tx);
1680 fiy2 = _mm_add_ps(fiy2,ty);
1681 fiz2 = _mm_add_ps(fiz2,tz);
1683 fjx2 = _mm_add_ps(fjx2,tx);
1684 fjy2 = _mm_add_ps(fjy2,ty);
1685 fjz2 = _mm_add_ps(fjz2,tz);
1689 fjptrA = f+j_coord_offsetA;
1690 fjptrB = f+j_coord_offsetB;
1691 fjptrC = f+j_coord_offsetC;
1692 fjptrD = f+j_coord_offsetD;
1694 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1695 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1697 /* Inner loop uses 277 flops */
1700 if(jidx<j_index_end)
1703 /* Get j neighbor index, and coordinate index */
1704 jnrlistA = jjnr[jidx];
1705 jnrlistB = jjnr[jidx+1];
1706 jnrlistC = jjnr[jidx+2];
1707 jnrlistD = jjnr[jidx+3];
1708 /* Sign of each element will be negative for non-real atoms.
1709 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1710 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1712 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1713 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1714 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1715 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1716 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1717 j_coord_offsetA = DIM*jnrA;
1718 j_coord_offsetB = DIM*jnrB;
1719 j_coord_offsetC = DIM*jnrC;
1720 j_coord_offsetD = DIM*jnrD;
1722 /* load j atom coordinates */
1723 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1724 x+j_coord_offsetC,x+j_coord_offsetD,
1725 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1727 /* Calculate displacement vector */
1728 dx00 = _mm_sub_ps(ix0,jx0);
1729 dy00 = _mm_sub_ps(iy0,jy0);
1730 dz00 = _mm_sub_ps(iz0,jz0);
1731 dx01 = _mm_sub_ps(ix0,jx1);
1732 dy01 = _mm_sub_ps(iy0,jy1);
1733 dz01 = _mm_sub_ps(iz0,jz1);
1734 dx02 = _mm_sub_ps(ix0,jx2);
1735 dy02 = _mm_sub_ps(iy0,jy2);
1736 dz02 = _mm_sub_ps(iz0,jz2);
1737 dx10 = _mm_sub_ps(ix1,jx0);
1738 dy10 = _mm_sub_ps(iy1,jy0);
1739 dz10 = _mm_sub_ps(iz1,jz0);
1740 dx11 = _mm_sub_ps(ix1,jx1);
1741 dy11 = _mm_sub_ps(iy1,jy1);
1742 dz11 = _mm_sub_ps(iz1,jz1);
1743 dx12 = _mm_sub_ps(ix1,jx2);
1744 dy12 = _mm_sub_ps(iy1,jy2);
1745 dz12 = _mm_sub_ps(iz1,jz2);
1746 dx20 = _mm_sub_ps(ix2,jx0);
1747 dy20 = _mm_sub_ps(iy2,jy0);
1748 dz20 = _mm_sub_ps(iz2,jz0);
1749 dx21 = _mm_sub_ps(ix2,jx1);
1750 dy21 = _mm_sub_ps(iy2,jy1);
1751 dz21 = _mm_sub_ps(iz2,jz1);
1752 dx22 = _mm_sub_ps(ix2,jx2);
1753 dy22 = _mm_sub_ps(iy2,jy2);
1754 dz22 = _mm_sub_ps(iz2,jz2);
1756 /* Calculate squared distance and things based on it */
1757 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1758 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1759 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1760 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1761 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1762 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1763 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1764 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1765 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1767 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1768 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1769 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1770 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1771 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1772 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1773 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1774 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1775 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1777 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1778 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1779 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1780 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1781 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1782 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1783 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1784 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1785 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1787 fjx0 = _mm_setzero_ps();
1788 fjy0 = _mm_setzero_ps();
1789 fjz0 = _mm_setzero_ps();
1790 fjx1 = _mm_setzero_ps();
1791 fjy1 = _mm_setzero_ps();
1792 fjz1 = _mm_setzero_ps();
1793 fjx2 = _mm_setzero_ps();
1794 fjy2 = _mm_setzero_ps();
1795 fjz2 = _mm_setzero_ps();
1797 /**************************
1798 * CALCULATE INTERACTIONS *
1799 **************************/
1801 if (gmx_mm_any_lt(rsq00,rcutoff2))
1804 /* REACTION-FIELD ELECTROSTATICS */
1805 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1807 /* LENNARD-JONES DISPERSION/REPULSION */
1809 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1810 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1812 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1814 fscal = _mm_add_ps(felec,fvdw);
1816 fscal = _mm_and_ps(fscal,cutoff_mask);
1818 fscal = _mm_andnot_ps(dummy_mask,fscal);
1820 /* Calculate temporary vectorial force */
1821 tx = _mm_mul_ps(fscal,dx00);
1822 ty = _mm_mul_ps(fscal,dy00);
1823 tz = _mm_mul_ps(fscal,dz00);
1825 /* Update vectorial force */
1826 fix0 = _mm_add_ps(fix0,tx);
1827 fiy0 = _mm_add_ps(fiy0,ty);
1828 fiz0 = _mm_add_ps(fiz0,tz);
1830 fjx0 = _mm_add_ps(fjx0,tx);
1831 fjy0 = _mm_add_ps(fjy0,ty);
1832 fjz0 = _mm_add_ps(fjz0,tz);
1836 /**************************
1837 * CALCULATE INTERACTIONS *
1838 **************************/
1840 if (gmx_mm_any_lt(rsq01,rcutoff2))
1843 /* REACTION-FIELD ELECTROSTATICS */
1844 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1846 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1850 fscal = _mm_and_ps(fscal,cutoff_mask);
1852 fscal = _mm_andnot_ps(dummy_mask,fscal);
1854 /* Calculate temporary vectorial force */
1855 tx = _mm_mul_ps(fscal,dx01);
1856 ty = _mm_mul_ps(fscal,dy01);
1857 tz = _mm_mul_ps(fscal,dz01);
1859 /* Update vectorial force */
1860 fix0 = _mm_add_ps(fix0,tx);
1861 fiy0 = _mm_add_ps(fiy0,ty);
1862 fiz0 = _mm_add_ps(fiz0,tz);
1864 fjx1 = _mm_add_ps(fjx1,tx);
1865 fjy1 = _mm_add_ps(fjy1,ty);
1866 fjz1 = _mm_add_ps(fjz1,tz);
1870 /**************************
1871 * CALCULATE INTERACTIONS *
1872 **************************/
1874 if (gmx_mm_any_lt(rsq02,rcutoff2))
1877 /* REACTION-FIELD ELECTROSTATICS */
1878 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1880 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1884 fscal = _mm_and_ps(fscal,cutoff_mask);
1886 fscal = _mm_andnot_ps(dummy_mask,fscal);
1888 /* Calculate temporary vectorial force */
1889 tx = _mm_mul_ps(fscal,dx02);
1890 ty = _mm_mul_ps(fscal,dy02);
1891 tz = _mm_mul_ps(fscal,dz02);
1893 /* Update vectorial force */
1894 fix0 = _mm_add_ps(fix0,tx);
1895 fiy0 = _mm_add_ps(fiy0,ty);
1896 fiz0 = _mm_add_ps(fiz0,tz);
1898 fjx2 = _mm_add_ps(fjx2,tx);
1899 fjy2 = _mm_add_ps(fjy2,ty);
1900 fjz2 = _mm_add_ps(fjz2,tz);
1904 /**************************
1905 * CALCULATE INTERACTIONS *
1906 **************************/
1908 if (gmx_mm_any_lt(rsq10,rcutoff2))
1911 /* REACTION-FIELD ELECTROSTATICS */
1912 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1914 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1918 fscal = _mm_and_ps(fscal,cutoff_mask);
1920 fscal = _mm_andnot_ps(dummy_mask,fscal);
1922 /* Calculate temporary vectorial force */
1923 tx = _mm_mul_ps(fscal,dx10);
1924 ty = _mm_mul_ps(fscal,dy10);
1925 tz = _mm_mul_ps(fscal,dz10);
1927 /* Update vectorial force */
1928 fix1 = _mm_add_ps(fix1,tx);
1929 fiy1 = _mm_add_ps(fiy1,ty);
1930 fiz1 = _mm_add_ps(fiz1,tz);
1932 fjx0 = _mm_add_ps(fjx0,tx);
1933 fjy0 = _mm_add_ps(fjy0,ty);
1934 fjz0 = _mm_add_ps(fjz0,tz);
1938 /**************************
1939 * CALCULATE INTERACTIONS *
1940 **************************/
1942 if (gmx_mm_any_lt(rsq11,rcutoff2))
1945 /* REACTION-FIELD ELECTROSTATICS */
1946 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1948 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1952 fscal = _mm_and_ps(fscal,cutoff_mask);
1954 fscal = _mm_andnot_ps(dummy_mask,fscal);
1956 /* Calculate temporary vectorial force */
1957 tx = _mm_mul_ps(fscal,dx11);
1958 ty = _mm_mul_ps(fscal,dy11);
1959 tz = _mm_mul_ps(fscal,dz11);
1961 /* Update vectorial force */
1962 fix1 = _mm_add_ps(fix1,tx);
1963 fiy1 = _mm_add_ps(fiy1,ty);
1964 fiz1 = _mm_add_ps(fiz1,tz);
1966 fjx1 = _mm_add_ps(fjx1,tx);
1967 fjy1 = _mm_add_ps(fjy1,ty);
1968 fjz1 = _mm_add_ps(fjz1,tz);
1972 /**************************
1973 * CALCULATE INTERACTIONS *
1974 **************************/
1976 if (gmx_mm_any_lt(rsq12,rcutoff2))
1979 /* REACTION-FIELD ELECTROSTATICS */
1980 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1982 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1986 fscal = _mm_and_ps(fscal,cutoff_mask);
1988 fscal = _mm_andnot_ps(dummy_mask,fscal);
1990 /* Calculate temporary vectorial force */
1991 tx = _mm_mul_ps(fscal,dx12);
1992 ty = _mm_mul_ps(fscal,dy12);
1993 tz = _mm_mul_ps(fscal,dz12);
1995 /* Update vectorial force */
1996 fix1 = _mm_add_ps(fix1,tx);
1997 fiy1 = _mm_add_ps(fiy1,ty);
1998 fiz1 = _mm_add_ps(fiz1,tz);
2000 fjx2 = _mm_add_ps(fjx2,tx);
2001 fjy2 = _mm_add_ps(fjy2,ty);
2002 fjz2 = _mm_add_ps(fjz2,tz);
2006 /**************************
2007 * CALCULATE INTERACTIONS *
2008 **************************/
2010 if (gmx_mm_any_lt(rsq20,rcutoff2))
2013 /* REACTION-FIELD ELECTROSTATICS */
2014 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
2016 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
2020 fscal = _mm_and_ps(fscal,cutoff_mask);
2022 fscal = _mm_andnot_ps(dummy_mask,fscal);
2024 /* Calculate temporary vectorial force */
2025 tx = _mm_mul_ps(fscal,dx20);
2026 ty = _mm_mul_ps(fscal,dy20);
2027 tz = _mm_mul_ps(fscal,dz20);
2029 /* Update vectorial force */
2030 fix2 = _mm_add_ps(fix2,tx);
2031 fiy2 = _mm_add_ps(fiy2,ty);
2032 fiz2 = _mm_add_ps(fiz2,tz);
2034 fjx0 = _mm_add_ps(fjx0,tx);
2035 fjy0 = _mm_add_ps(fjy0,ty);
2036 fjz0 = _mm_add_ps(fjz0,tz);
2040 /**************************
2041 * CALCULATE INTERACTIONS *
2042 **************************/
2044 if (gmx_mm_any_lt(rsq21,rcutoff2))
2047 /* REACTION-FIELD ELECTROSTATICS */
2048 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
2050 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2054 fscal = _mm_and_ps(fscal,cutoff_mask);
2056 fscal = _mm_andnot_ps(dummy_mask,fscal);
2058 /* Calculate temporary vectorial force */
2059 tx = _mm_mul_ps(fscal,dx21);
2060 ty = _mm_mul_ps(fscal,dy21);
2061 tz = _mm_mul_ps(fscal,dz21);
2063 /* Update vectorial force */
2064 fix2 = _mm_add_ps(fix2,tx);
2065 fiy2 = _mm_add_ps(fiy2,ty);
2066 fiz2 = _mm_add_ps(fiz2,tz);
2068 fjx1 = _mm_add_ps(fjx1,tx);
2069 fjy1 = _mm_add_ps(fjy1,ty);
2070 fjz1 = _mm_add_ps(fjz1,tz);
2074 /**************************
2075 * CALCULATE INTERACTIONS *
2076 **************************/
2078 if (gmx_mm_any_lt(rsq22,rcutoff2))
2081 /* REACTION-FIELD ELECTROSTATICS */
2082 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
2084 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2088 fscal = _mm_and_ps(fscal,cutoff_mask);
2090 fscal = _mm_andnot_ps(dummy_mask,fscal);
2092 /* Calculate temporary vectorial force */
2093 tx = _mm_mul_ps(fscal,dx22);
2094 ty = _mm_mul_ps(fscal,dy22);
2095 tz = _mm_mul_ps(fscal,dz22);
2097 /* Update vectorial force */
2098 fix2 = _mm_add_ps(fix2,tx);
2099 fiy2 = _mm_add_ps(fiy2,ty);
2100 fiz2 = _mm_add_ps(fiz2,tz);
2102 fjx2 = _mm_add_ps(fjx2,tx);
2103 fjy2 = _mm_add_ps(fjy2,ty);
2104 fjz2 = _mm_add_ps(fjz2,tz);
2108 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2109 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2110 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2111 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2113 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2114 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2116 /* Inner loop uses 277 flops */
2119 /* End of innermost loop */
2121 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2122 f+i_coord_offset,fshift+i_shift_offset);
2124 /* Increment number of inner iterations */
2125 inneriter += j_index_end - j_index_start;
2127 /* Outer loop uses 18 flops */
2130 /* Increment number of outer iterations */
2133 /* Update outer/inner flops */
2135 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*277);