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_ElecRF_VdwLJ_GeomW4W4_VF_sse4_1_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_sse4_1_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
77 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
78 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
79 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
80 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
81 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
82 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
83 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
84 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
85 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
86 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
87 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
88 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
89 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
90 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
91 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
92 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
93 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
94 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
95 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
98 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
101 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
102 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
103 __m128 dummy_mask,cutoff_mask;
104 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
105 __m128 one = _mm_set1_ps(1.0);
106 __m128 two = _mm_set1_ps(2.0);
112 jindex = nlist->jindex;
114 shiftidx = nlist->shift;
116 shiftvec = fr->shift_vec[0];
117 fshift = fr->fshift[0];
118 facel = _mm_set1_ps(fr->epsfac);
119 charge = mdatoms->chargeA;
120 krf = _mm_set1_ps(fr->ic->k_rf);
121 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
122 crf = _mm_set1_ps(fr->ic->c_rf);
123 nvdwtype = fr->ntype;
125 vdwtype = mdatoms->typeA;
127 /* Setup water-specific parameters */
128 inr = nlist->iinr[0];
129 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
130 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
131 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
132 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
134 jq1 = _mm_set1_ps(charge[inr+1]);
135 jq2 = _mm_set1_ps(charge[inr+2]);
136 jq3 = _mm_set1_ps(charge[inr+3]);
137 vdwjidx0A = 2*vdwtype[inr+0];
138 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
139 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
140 qq11 = _mm_mul_ps(iq1,jq1);
141 qq12 = _mm_mul_ps(iq1,jq2);
142 qq13 = _mm_mul_ps(iq1,jq3);
143 qq21 = _mm_mul_ps(iq2,jq1);
144 qq22 = _mm_mul_ps(iq2,jq2);
145 qq23 = _mm_mul_ps(iq2,jq3);
146 qq31 = _mm_mul_ps(iq3,jq1);
147 qq32 = _mm_mul_ps(iq3,jq2);
148 qq33 = _mm_mul_ps(iq3,jq3);
150 /* Avoid stupid compiler warnings */
151 jnrA = jnrB = jnrC = jnrD = 0;
160 for(iidx=0;iidx<4*DIM;iidx++)
165 /* Start outer loop over neighborlists */
166 for(iidx=0; iidx<nri; iidx++)
168 /* Load shift vector for this list */
169 i_shift_offset = DIM*shiftidx[iidx];
171 /* Load limits for loop over neighbors */
172 j_index_start = jindex[iidx];
173 j_index_end = jindex[iidx+1];
175 /* Get outer coordinate index */
177 i_coord_offset = DIM*inr;
179 /* Load i particle coords and add shift vector */
180 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
181 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
183 fix0 = _mm_setzero_ps();
184 fiy0 = _mm_setzero_ps();
185 fiz0 = _mm_setzero_ps();
186 fix1 = _mm_setzero_ps();
187 fiy1 = _mm_setzero_ps();
188 fiz1 = _mm_setzero_ps();
189 fix2 = _mm_setzero_ps();
190 fiy2 = _mm_setzero_ps();
191 fiz2 = _mm_setzero_ps();
192 fix3 = _mm_setzero_ps();
193 fiy3 = _mm_setzero_ps();
194 fiz3 = _mm_setzero_ps();
196 /* Reset potential sums */
197 velecsum = _mm_setzero_ps();
198 vvdwsum = _mm_setzero_ps();
200 /* Start inner kernel loop */
201 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
204 /* Get j neighbor index, and coordinate index */
209 j_coord_offsetA = DIM*jnrA;
210 j_coord_offsetB = DIM*jnrB;
211 j_coord_offsetC = DIM*jnrC;
212 j_coord_offsetD = DIM*jnrD;
214 /* load j atom coordinates */
215 gmx_mm_load_4rvec_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,
218 &jy2,&jz2,&jx3,&jy3,&jz3);
220 /* Calculate displacement vector */
221 dx00 = _mm_sub_ps(ix0,jx0);
222 dy00 = _mm_sub_ps(iy0,jy0);
223 dz00 = _mm_sub_ps(iz0,jz0);
224 dx11 = _mm_sub_ps(ix1,jx1);
225 dy11 = _mm_sub_ps(iy1,jy1);
226 dz11 = _mm_sub_ps(iz1,jz1);
227 dx12 = _mm_sub_ps(ix1,jx2);
228 dy12 = _mm_sub_ps(iy1,jy2);
229 dz12 = _mm_sub_ps(iz1,jz2);
230 dx13 = _mm_sub_ps(ix1,jx3);
231 dy13 = _mm_sub_ps(iy1,jy3);
232 dz13 = _mm_sub_ps(iz1,jz3);
233 dx21 = _mm_sub_ps(ix2,jx1);
234 dy21 = _mm_sub_ps(iy2,jy1);
235 dz21 = _mm_sub_ps(iz2,jz1);
236 dx22 = _mm_sub_ps(ix2,jx2);
237 dy22 = _mm_sub_ps(iy2,jy2);
238 dz22 = _mm_sub_ps(iz2,jz2);
239 dx23 = _mm_sub_ps(ix2,jx3);
240 dy23 = _mm_sub_ps(iy2,jy3);
241 dz23 = _mm_sub_ps(iz2,jz3);
242 dx31 = _mm_sub_ps(ix3,jx1);
243 dy31 = _mm_sub_ps(iy3,jy1);
244 dz31 = _mm_sub_ps(iz3,jz1);
245 dx32 = _mm_sub_ps(ix3,jx2);
246 dy32 = _mm_sub_ps(iy3,jy2);
247 dz32 = _mm_sub_ps(iz3,jz2);
248 dx33 = _mm_sub_ps(ix3,jx3);
249 dy33 = _mm_sub_ps(iy3,jy3);
250 dz33 = _mm_sub_ps(iz3,jz3);
252 /* Calculate squared distance and things based on it */
253 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
254 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
255 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
256 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
257 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
258 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
259 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
260 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
261 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
262 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
264 rinv11 = gmx_mm_invsqrt_ps(rsq11);
265 rinv12 = gmx_mm_invsqrt_ps(rsq12);
266 rinv13 = gmx_mm_invsqrt_ps(rsq13);
267 rinv21 = gmx_mm_invsqrt_ps(rsq21);
268 rinv22 = gmx_mm_invsqrt_ps(rsq22);
269 rinv23 = gmx_mm_invsqrt_ps(rsq23);
270 rinv31 = gmx_mm_invsqrt_ps(rsq31);
271 rinv32 = gmx_mm_invsqrt_ps(rsq32);
272 rinv33 = gmx_mm_invsqrt_ps(rsq33);
274 rinvsq00 = gmx_mm_inv_ps(rsq00);
275 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
276 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
277 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
278 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
279 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
280 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
281 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
282 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
283 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
285 fjx0 = _mm_setzero_ps();
286 fjy0 = _mm_setzero_ps();
287 fjz0 = _mm_setzero_ps();
288 fjx1 = _mm_setzero_ps();
289 fjy1 = _mm_setzero_ps();
290 fjz1 = _mm_setzero_ps();
291 fjx2 = _mm_setzero_ps();
292 fjy2 = _mm_setzero_ps();
293 fjz2 = _mm_setzero_ps();
294 fjx3 = _mm_setzero_ps();
295 fjy3 = _mm_setzero_ps();
296 fjz3 = _mm_setzero_ps();
298 /**************************
299 * CALCULATE INTERACTIONS *
300 **************************/
302 /* LENNARD-JONES DISPERSION/REPULSION */
304 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
305 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
306 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
307 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
308 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
310 /* Update potential sum for this i atom from the interaction with this j atom. */
311 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
315 /* Calculate temporary vectorial force */
316 tx = _mm_mul_ps(fscal,dx00);
317 ty = _mm_mul_ps(fscal,dy00);
318 tz = _mm_mul_ps(fscal,dz00);
320 /* Update vectorial force */
321 fix0 = _mm_add_ps(fix0,tx);
322 fiy0 = _mm_add_ps(fiy0,ty);
323 fiz0 = _mm_add_ps(fiz0,tz);
325 fjx0 = _mm_add_ps(fjx0,tx);
326 fjy0 = _mm_add_ps(fjy0,ty);
327 fjz0 = _mm_add_ps(fjz0,tz);
329 /**************************
330 * CALCULATE INTERACTIONS *
331 **************************/
333 /* REACTION-FIELD ELECTROSTATICS */
334 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
335 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
337 /* Update potential sum for this i atom from the interaction with this j atom. */
338 velecsum = _mm_add_ps(velecsum,velec);
342 /* Calculate temporary vectorial force */
343 tx = _mm_mul_ps(fscal,dx11);
344 ty = _mm_mul_ps(fscal,dy11);
345 tz = _mm_mul_ps(fscal,dz11);
347 /* Update vectorial force */
348 fix1 = _mm_add_ps(fix1,tx);
349 fiy1 = _mm_add_ps(fiy1,ty);
350 fiz1 = _mm_add_ps(fiz1,tz);
352 fjx1 = _mm_add_ps(fjx1,tx);
353 fjy1 = _mm_add_ps(fjy1,ty);
354 fjz1 = _mm_add_ps(fjz1,tz);
356 /**************************
357 * CALCULATE INTERACTIONS *
358 **************************/
360 /* REACTION-FIELD ELECTROSTATICS */
361 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
362 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
364 /* Update potential sum for this i atom from the interaction with this j atom. */
365 velecsum = _mm_add_ps(velecsum,velec);
369 /* Calculate temporary vectorial force */
370 tx = _mm_mul_ps(fscal,dx12);
371 ty = _mm_mul_ps(fscal,dy12);
372 tz = _mm_mul_ps(fscal,dz12);
374 /* Update vectorial force */
375 fix1 = _mm_add_ps(fix1,tx);
376 fiy1 = _mm_add_ps(fiy1,ty);
377 fiz1 = _mm_add_ps(fiz1,tz);
379 fjx2 = _mm_add_ps(fjx2,tx);
380 fjy2 = _mm_add_ps(fjy2,ty);
381 fjz2 = _mm_add_ps(fjz2,tz);
383 /**************************
384 * CALCULATE INTERACTIONS *
385 **************************/
387 /* REACTION-FIELD ELECTROSTATICS */
388 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
389 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
391 /* Update potential sum for this i atom from the interaction with this j atom. */
392 velecsum = _mm_add_ps(velecsum,velec);
396 /* Calculate temporary vectorial force */
397 tx = _mm_mul_ps(fscal,dx13);
398 ty = _mm_mul_ps(fscal,dy13);
399 tz = _mm_mul_ps(fscal,dz13);
401 /* Update vectorial force */
402 fix1 = _mm_add_ps(fix1,tx);
403 fiy1 = _mm_add_ps(fiy1,ty);
404 fiz1 = _mm_add_ps(fiz1,tz);
406 fjx3 = _mm_add_ps(fjx3,tx);
407 fjy3 = _mm_add_ps(fjy3,ty);
408 fjz3 = _mm_add_ps(fjz3,tz);
410 /**************************
411 * CALCULATE INTERACTIONS *
412 **************************/
414 /* REACTION-FIELD ELECTROSTATICS */
415 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
416 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
418 /* Update potential sum for this i atom from the interaction with this j atom. */
419 velecsum = _mm_add_ps(velecsum,velec);
423 /* Calculate temporary vectorial force */
424 tx = _mm_mul_ps(fscal,dx21);
425 ty = _mm_mul_ps(fscal,dy21);
426 tz = _mm_mul_ps(fscal,dz21);
428 /* Update vectorial force */
429 fix2 = _mm_add_ps(fix2,tx);
430 fiy2 = _mm_add_ps(fiy2,ty);
431 fiz2 = _mm_add_ps(fiz2,tz);
433 fjx1 = _mm_add_ps(fjx1,tx);
434 fjy1 = _mm_add_ps(fjy1,ty);
435 fjz1 = _mm_add_ps(fjz1,tz);
437 /**************************
438 * CALCULATE INTERACTIONS *
439 **************************/
441 /* REACTION-FIELD ELECTROSTATICS */
442 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
443 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
445 /* Update potential sum for this i atom from the interaction with this j atom. */
446 velecsum = _mm_add_ps(velecsum,velec);
450 /* Calculate temporary vectorial force */
451 tx = _mm_mul_ps(fscal,dx22);
452 ty = _mm_mul_ps(fscal,dy22);
453 tz = _mm_mul_ps(fscal,dz22);
455 /* Update vectorial force */
456 fix2 = _mm_add_ps(fix2,tx);
457 fiy2 = _mm_add_ps(fiy2,ty);
458 fiz2 = _mm_add_ps(fiz2,tz);
460 fjx2 = _mm_add_ps(fjx2,tx);
461 fjy2 = _mm_add_ps(fjy2,ty);
462 fjz2 = _mm_add_ps(fjz2,tz);
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
468 /* REACTION-FIELD ELECTROSTATICS */
469 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
470 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
472 /* Update potential sum for this i atom from the interaction with this j atom. */
473 velecsum = _mm_add_ps(velecsum,velec);
477 /* Calculate temporary vectorial force */
478 tx = _mm_mul_ps(fscal,dx23);
479 ty = _mm_mul_ps(fscal,dy23);
480 tz = _mm_mul_ps(fscal,dz23);
482 /* Update vectorial force */
483 fix2 = _mm_add_ps(fix2,tx);
484 fiy2 = _mm_add_ps(fiy2,ty);
485 fiz2 = _mm_add_ps(fiz2,tz);
487 fjx3 = _mm_add_ps(fjx3,tx);
488 fjy3 = _mm_add_ps(fjy3,ty);
489 fjz3 = _mm_add_ps(fjz3,tz);
491 /**************************
492 * CALCULATE INTERACTIONS *
493 **************************/
495 /* REACTION-FIELD ELECTROSTATICS */
496 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
497 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
499 /* Update potential sum for this i atom from the interaction with this j atom. */
500 velecsum = _mm_add_ps(velecsum,velec);
504 /* Calculate temporary vectorial force */
505 tx = _mm_mul_ps(fscal,dx31);
506 ty = _mm_mul_ps(fscal,dy31);
507 tz = _mm_mul_ps(fscal,dz31);
509 /* Update vectorial force */
510 fix3 = _mm_add_ps(fix3,tx);
511 fiy3 = _mm_add_ps(fiy3,ty);
512 fiz3 = _mm_add_ps(fiz3,tz);
514 fjx1 = _mm_add_ps(fjx1,tx);
515 fjy1 = _mm_add_ps(fjy1,ty);
516 fjz1 = _mm_add_ps(fjz1,tz);
518 /**************************
519 * CALCULATE INTERACTIONS *
520 **************************/
522 /* REACTION-FIELD ELECTROSTATICS */
523 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
524 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
526 /* Update potential sum for this i atom from the interaction with this j atom. */
527 velecsum = _mm_add_ps(velecsum,velec);
531 /* Calculate temporary vectorial force */
532 tx = _mm_mul_ps(fscal,dx32);
533 ty = _mm_mul_ps(fscal,dy32);
534 tz = _mm_mul_ps(fscal,dz32);
536 /* Update vectorial force */
537 fix3 = _mm_add_ps(fix3,tx);
538 fiy3 = _mm_add_ps(fiy3,ty);
539 fiz3 = _mm_add_ps(fiz3,tz);
541 fjx2 = _mm_add_ps(fjx2,tx);
542 fjy2 = _mm_add_ps(fjy2,ty);
543 fjz2 = _mm_add_ps(fjz2,tz);
545 /**************************
546 * CALCULATE INTERACTIONS *
547 **************************/
549 /* REACTION-FIELD ELECTROSTATICS */
550 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
551 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
553 /* Update potential sum for this i atom from the interaction with this j atom. */
554 velecsum = _mm_add_ps(velecsum,velec);
558 /* Calculate temporary vectorial force */
559 tx = _mm_mul_ps(fscal,dx33);
560 ty = _mm_mul_ps(fscal,dy33);
561 tz = _mm_mul_ps(fscal,dz33);
563 /* Update vectorial force */
564 fix3 = _mm_add_ps(fix3,tx);
565 fiy3 = _mm_add_ps(fiy3,ty);
566 fiz3 = _mm_add_ps(fiz3,tz);
568 fjx3 = _mm_add_ps(fjx3,tx);
569 fjy3 = _mm_add_ps(fjy3,ty);
570 fjz3 = _mm_add_ps(fjz3,tz);
572 fjptrA = f+j_coord_offsetA;
573 fjptrB = f+j_coord_offsetB;
574 fjptrC = f+j_coord_offsetC;
575 fjptrD = f+j_coord_offsetD;
577 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
578 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
579 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
581 /* Inner loop uses 323 flops */
587 /* Get j neighbor index, and coordinate index */
588 jnrlistA = jjnr[jidx];
589 jnrlistB = jjnr[jidx+1];
590 jnrlistC = jjnr[jidx+2];
591 jnrlistD = jjnr[jidx+3];
592 /* Sign of each element will be negative for non-real atoms.
593 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
594 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
596 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
597 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
598 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
599 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
600 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
601 j_coord_offsetA = DIM*jnrA;
602 j_coord_offsetB = DIM*jnrB;
603 j_coord_offsetC = DIM*jnrC;
604 j_coord_offsetD = DIM*jnrD;
606 /* load j atom coordinates */
607 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
608 x+j_coord_offsetC,x+j_coord_offsetD,
609 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
610 &jy2,&jz2,&jx3,&jy3,&jz3);
612 /* Calculate displacement vector */
613 dx00 = _mm_sub_ps(ix0,jx0);
614 dy00 = _mm_sub_ps(iy0,jy0);
615 dz00 = _mm_sub_ps(iz0,jz0);
616 dx11 = _mm_sub_ps(ix1,jx1);
617 dy11 = _mm_sub_ps(iy1,jy1);
618 dz11 = _mm_sub_ps(iz1,jz1);
619 dx12 = _mm_sub_ps(ix1,jx2);
620 dy12 = _mm_sub_ps(iy1,jy2);
621 dz12 = _mm_sub_ps(iz1,jz2);
622 dx13 = _mm_sub_ps(ix1,jx3);
623 dy13 = _mm_sub_ps(iy1,jy3);
624 dz13 = _mm_sub_ps(iz1,jz3);
625 dx21 = _mm_sub_ps(ix2,jx1);
626 dy21 = _mm_sub_ps(iy2,jy1);
627 dz21 = _mm_sub_ps(iz2,jz1);
628 dx22 = _mm_sub_ps(ix2,jx2);
629 dy22 = _mm_sub_ps(iy2,jy2);
630 dz22 = _mm_sub_ps(iz2,jz2);
631 dx23 = _mm_sub_ps(ix2,jx3);
632 dy23 = _mm_sub_ps(iy2,jy3);
633 dz23 = _mm_sub_ps(iz2,jz3);
634 dx31 = _mm_sub_ps(ix3,jx1);
635 dy31 = _mm_sub_ps(iy3,jy1);
636 dz31 = _mm_sub_ps(iz3,jz1);
637 dx32 = _mm_sub_ps(ix3,jx2);
638 dy32 = _mm_sub_ps(iy3,jy2);
639 dz32 = _mm_sub_ps(iz3,jz2);
640 dx33 = _mm_sub_ps(ix3,jx3);
641 dy33 = _mm_sub_ps(iy3,jy3);
642 dz33 = _mm_sub_ps(iz3,jz3);
644 /* Calculate squared distance and things based on it */
645 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
646 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
647 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
648 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
649 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
650 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
651 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
652 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
653 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
654 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
656 rinv11 = gmx_mm_invsqrt_ps(rsq11);
657 rinv12 = gmx_mm_invsqrt_ps(rsq12);
658 rinv13 = gmx_mm_invsqrt_ps(rsq13);
659 rinv21 = gmx_mm_invsqrt_ps(rsq21);
660 rinv22 = gmx_mm_invsqrt_ps(rsq22);
661 rinv23 = gmx_mm_invsqrt_ps(rsq23);
662 rinv31 = gmx_mm_invsqrt_ps(rsq31);
663 rinv32 = gmx_mm_invsqrt_ps(rsq32);
664 rinv33 = gmx_mm_invsqrt_ps(rsq33);
666 rinvsq00 = gmx_mm_inv_ps(rsq00);
667 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
668 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
669 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
670 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
671 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
672 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
673 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
674 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
675 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
677 fjx0 = _mm_setzero_ps();
678 fjy0 = _mm_setzero_ps();
679 fjz0 = _mm_setzero_ps();
680 fjx1 = _mm_setzero_ps();
681 fjy1 = _mm_setzero_ps();
682 fjz1 = _mm_setzero_ps();
683 fjx2 = _mm_setzero_ps();
684 fjy2 = _mm_setzero_ps();
685 fjz2 = _mm_setzero_ps();
686 fjx3 = _mm_setzero_ps();
687 fjy3 = _mm_setzero_ps();
688 fjz3 = _mm_setzero_ps();
690 /**************************
691 * CALCULATE INTERACTIONS *
692 **************************/
694 /* LENNARD-JONES DISPERSION/REPULSION */
696 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
697 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
698 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
699 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
700 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
702 /* Update potential sum for this i atom from the interaction with this j atom. */
703 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
704 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
708 fscal = _mm_andnot_ps(dummy_mask,fscal);
710 /* Calculate temporary vectorial force */
711 tx = _mm_mul_ps(fscal,dx00);
712 ty = _mm_mul_ps(fscal,dy00);
713 tz = _mm_mul_ps(fscal,dz00);
715 /* Update vectorial force */
716 fix0 = _mm_add_ps(fix0,tx);
717 fiy0 = _mm_add_ps(fiy0,ty);
718 fiz0 = _mm_add_ps(fiz0,tz);
720 fjx0 = _mm_add_ps(fjx0,tx);
721 fjy0 = _mm_add_ps(fjy0,ty);
722 fjz0 = _mm_add_ps(fjz0,tz);
724 /**************************
725 * CALCULATE INTERACTIONS *
726 **************************/
728 /* REACTION-FIELD ELECTROSTATICS */
729 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
730 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
732 /* Update potential sum for this i atom from the interaction with this j atom. */
733 velec = _mm_andnot_ps(dummy_mask,velec);
734 velecsum = _mm_add_ps(velecsum,velec);
738 fscal = _mm_andnot_ps(dummy_mask,fscal);
740 /* Calculate temporary vectorial force */
741 tx = _mm_mul_ps(fscal,dx11);
742 ty = _mm_mul_ps(fscal,dy11);
743 tz = _mm_mul_ps(fscal,dz11);
745 /* Update vectorial force */
746 fix1 = _mm_add_ps(fix1,tx);
747 fiy1 = _mm_add_ps(fiy1,ty);
748 fiz1 = _mm_add_ps(fiz1,tz);
750 fjx1 = _mm_add_ps(fjx1,tx);
751 fjy1 = _mm_add_ps(fjy1,ty);
752 fjz1 = _mm_add_ps(fjz1,tz);
754 /**************************
755 * CALCULATE INTERACTIONS *
756 **************************/
758 /* REACTION-FIELD ELECTROSTATICS */
759 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
760 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
762 /* Update potential sum for this i atom from the interaction with this j atom. */
763 velec = _mm_andnot_ps(dummy_mask,velec);
764 velecsum = _mm_add_ps(velecsum,velec);
768 fscal = _mm_andnot_ps(dummy_mask,fscal);
770 /* Calculate temporary vectorial force */
771 tx = _mm_mul_ps(fscal,dx12);
772 ty = _mm_mul_ps(fscal,dy12);
773 tz = _mm_mul_ps(fscal,dz12);
775 /* Update vectorial force */
776 fix1 = _mm_add_ps(fix1,tx);
777 fiy1 = _mm_add_ps(fiy1,ty);
778 fiz1 = _mm_add_ps(fiz1,tz);
780 fjx2 = _mm_add_ps(fjx2,tx);
781 fjy2 = _mm_add_ps(fjy2,ty);
782 fjz2 = _mm_add_ps(fjz2,tz);
784 /**************************
785 * CALCULATE INTERACTIONS *
786 **************************/
788 /* REACTION-FIELD ELECTROSTATICS */
789 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
790 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
792 /* Update potential sum for this i atom from the interaction with this j atom. */
793 velec = _mm_andnot_ps(dummy_mask,velec);
794 velecsum = _mm_add_ps(velecsum,velec);
798 fscal = _mm_andnot_ps(dummy_mask,fscal);
800 /* Calculate temporary vectorial force */
801 tx = _mm_mul_ps(fscal,dx13);
802 ty = _mm_mul_ps(fscal,dy13);
803 tz = _mm_mul_ps(fscal,dz13);
805 /* Update vectorial force */
806 fix1 = _mm_add_ps(fix1,tx);
807 fiy1 = _mm_add_ps(fiy1,ty);
808 fiz1 = _mm_add_ps(fiz1,tz);
810 fjx3 = _mm_add_ps(fjx3,tx);
811 fjy3 = _mm_add_ps(fjy3,ty);
812 fjz3 = _mm_add_ps(fjz3,tz);
814 /**************************
815 * CALCULATE INTERACTIONS *
816 **************************/
818 /* REACTION-FIELD ELECTROSTATICS */
819 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
820 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
822 /* Update potential sum for this i atom from the interaction with this j atom. */
823 velec = _mm_andnot_ps(dummy_mask,velec);
824 velecsum = _mm_add_ps(velecsum,velec);
828 fscal = _mm_andnot_ps(dummy_mask,fscal);
830 /* Calculate temporary vectorial force */
831 tx = _mm_mul_ps(fscal,dx21);
832 ty = _mm_mul_ps(fscal,dy21);
833 tz = _mm_mul_ps(fscal,dz21);
835 /* Update vectorial force */
836 fix2 = _mm_add_ps(fix2,tx);
837 fiy2 = _mm_add_ps(fiy2,ty);
838 fiz2 = _mm_add_ps(fiz2,tz);
840 fjx1 = _mm_add_ps(fjx1,tx);
841 fjy1 = _mm_add_ps(fjy1,ty);
842 fjz1 = _mm_add_ps(fjz1,tz);
844 /**************************
845 * CALCULATE INTERACTIONS *
846 **************************/
848 /* REACTION-FIELD ELECTROSTATICS */
849 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
850 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
852 /* Update potential sum for this i atom from the interaction with this j atom. */
853 velec = _mm_andnot_ps(dummy_mask,velec);
854 velecsum = _mm_add_ps(velecsum,velec);
858 fscal = _mm_andnot_ps(dummy_mask,fscal);
860 /* Calculate temporary vectorial force */
861 tx = _mm_mul_ps(fscal,dx22);
862 ty = _mm_mul_ps(fscal,dy22);
863 tz = _mm_mul_ps(fscal,dz22);
865 /* Update vectorial force */
866 fix2 = _mm_add_ps(fix2,tx);
867 fiy2 = _mm_add_ps(fiy2,ty);
868 fiz2 = _mm_add_ps(fiz2,tz);
870 fjx2 = _mm_add_ps(fjx2,tx);
871 fjy2 = _mm_add_ps(fjy2,ty);
872 fjz2 = _mm_add_ps(fjz2,tz);
874 /**************************
875 * CALCULATE INTERACTIONS *
876 **************************/
878 /* REACTION-FIELD ELECTROSTATICS */
879 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
880 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
882 /* Update potential sum for this i atom from the interaction with this j atom. */
883 velec = _mm_andnot_ps(dummy_mask,velec);
884 velecsum = _mm_add_ps(velecsum,velec);
888 fscal = _mm_andnot_ps(dummy_mask,fscal);
890 /* Calculate temporary vectorial force */
891 tx = _mm_mul_ps(fscal,dx23);
892 ty = _mm_mul_ps(fscal,dy23);
893 tz = _mm_mul_ps(fscal,dz23);
895 /* Update vectorial force */
896 fix2 = _mm_add_ps(fix2,tx);
897 fiy2 = _mm_add_ps(fiy2,ty);
898 fiz2 = _mm_add_ps(fiz2,tz);
900 fjx3 = _mm_add_ps(fjx3,tx);
901 fjy3 = _mm_add_ps(fjy3,ty);
902 fjz3 = _mm_add_ps(fjz3,tz);
904 /**************************
905 * CALCULATE INTERACTIONS *
906 **************************/
908 /* REACTION-FIELD ELECTROSTATICS */
909 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
910 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
912 /* Update potential sum for this i atom from the interaction with this j atom. */
913 velec = _mm_andnot_ps(dummy_mask,velec);
914 velecsum = _mm_add_ps(velecsum,velec);
918 fscal = _mm_andnot_ps(dummy_mask,fscal);
920 /* Calculate temporary vectorial force */
921 tx = _mm_mul_ps(fscal,dx31);
922 ty = _mm_mul_ps(fscal,dy31);
923 tz = _mm_mul_ps(fscal,dz31);
925 /* Update vectorial force */
926 fix3 = _mm_add_ps(fix3,tx);
927 fiy3 = _mm_add_ps(fiy3,ty);
928 fiz3 = _mm_add_ps(fiz3,tz);
930 fjx1 = _mm_add_ps(fjx1,tx);
931 fjy1 = _mm_add_ps(fjy1,ty);
932 fjz1 = _mm_add_ps(fjz1,tz);
934 /**************************
935 * CALCULATE INTERACTIONS *
936 **************************/
938 /* REACTION-FIELD ELECTROSTATICS */
939 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
940 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
942 /* Update potential sum for this i atom from the interaction with this j atom. */
943 velec = _mm_andnot_ps(dummy_mask,velec);
944 velecsum = _mm_add_ps(velecsum,velec);
948 fscal = _mm_andnot_ps(dummy_mask,fscal);
950 /* Calculate temporary vectorial force */
951 tx = _mm_mul_ps(fscal,dx32);
952 ty = _mm_mul_ps(fscal,dy32);
953 tz = _mm_mul_ps(fscal,dz32);
955 /* Update vectorial force */
956 fix3 = _mm_add_ps(fix3,tx);
957 fiy3 = _mm_add_ps(fiy3,ty);
958 fiz3 = _mm_add_ps(fiz3,tz);
960 fjx2 = _mm_add_ps(fjx2,tx);
961 fjy2 = _mm_add_ps(fjy2,ty);
962 fjz2 = _mm_add_ps(fjz2,tz);
964 /**************************
965 * CALCULATE INTERACTIONS *
966 **************************/
968 /* REACTION-FIELD ELECTROSTATICS */
969 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
970 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
972 /* Update potential sum for this i atom from the interaction with this j atom. */
973 velec = _mm_andnot_ps(dummy_mask,velec);
974 velecsum = _mm_add_ps(velecsum,velec);
978 fscal = _mm_andnot_ps(dummy_mask,fscal);
980 /* Calculate temporary vectorial force */
981 tx = _mm_mul_ps(fscal,dx33);
982 ty = _mm_mul_ps(fscal,dy33);
983 tz = _mm_mul_ps(fscal,dz33);
985 /* Update vectorial force */
986 fix3 = _mm_add_ps(fix3,tx);
987 fiy3 = _mm_add_ps(fiy3,ty);
988 fiz3 = _mm_add_ps(fiz3,tz);
990 fjx3 = _mm_add_ps(fjx3,tx);
991 fjy3 = _mm_add_ps(fjy3,ty);
992 fjz3 = _mm_add_ps(fjz3,tz);
994 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
995 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
996 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
997 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
999 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1000 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1001 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1003 /* Inner loop uses 323 flops */
1006 /* End of innermost loop */
1008 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1009 f+i_coord_offset,fshift+i_shift_offset);
1012 /* Update potential energies */
1013 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1014 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1016 /* Increment number of inner iterations */
1017 inneriter += j_index_end - j_index_start;
1019 /* Outer loop uses 26 flops */
1022 /* Increment number of outer iterations */
1025 /* Update outer/inner flops */
1027 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*323);
1030 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_sse4_1_single
1031 * Electrostatics interaction: ReactionField
1032 * VdW interaction: LennardJones
1033 * Geometry: Water4-Water4
1034 * Calculate force/pot: Force
1037 nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_sse4_1_single
1038 (t_nblist * gmx_restrict nlist,
1039 rvec * gmx_restrict xx,
1040 rvec * gmx_restrict ff,
1041 t_forcerec * gmx_restrict fr,
1042 t_mdatoms * gmx_restrict mdatoms,
1043 nb_kernel_data_t * gmx_restrict kernel_data,
1044 t_nrnb * gmx_restrict nrnb)
1046 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1047 * just 0 for non-waters.
1048 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1049 * jnr indices corresponding to data put in the four positions in the SIMD register.
1051 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1052 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1053 int jnrA,jnrB,jnrC,jnrD;
1054 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1055 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1056 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1057 real rcutoff_scalar;
1058 real *shiftvec,*fshift,*x,*f;
1059 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1060 real scratch[4*DIM];
1061 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1063 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1065 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1067 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1069 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1070 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1071 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1072 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1073 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1074 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1075 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1076 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1077 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1078 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1079 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1080 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1081 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1082 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1083 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1084 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1085 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1086 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1087 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1088 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1091 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1094 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1095 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1096 __m128 dummy_mask,cutoff_mask;
1097 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1098 __m128 one = _mm_set1_ps(1.0);
1099 __m128 two = _mm_set1_ps(2.0);
1105 jindex = nlist->jindex;
1107 shiftidx = nlist->shift;
1109 shiftvec = fr->shift_vec[0];
1110 fshift = fr->fshift[0];
1111 facel = _mm_set1_ps(fr->epsfac);
1112 charge = mdatoms->chargeA;
1113 krf = _mm_set1_ps(fr->ic->k_rf);
1114 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1115 crf = _mm_set1_ps(fr->ic->c_rf);
1116 nvdwtype = fr->ntype;
1117 vdwparam = fr->nbfp;
1118 vdwtype = mdatoms->typeA;
1120 /* Setup water-specific parameters */
1121 inr = nlist->iinr[0];
1122 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1123 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1124 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1125 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1127 jq1 = _mm_set1_ps(charge[inr+1]);
1128 jq2 = _mm_set1_ps(charge[inr+2]);
1129 jq3 = _mm_set1_ps(charge[inr+3]);
1130 vdwjidx0A = 2*vdwtype[inr+0];
1131 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1132 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1133 qq11 = _mm_mul_ps(iq1,jq1);
1134 qq12 = _mm_mul_ps(iq1,jq2);
1135 qq13 = _mm_mul_ps(iq1,jq3);
1136 qq21 = _mm_mul_ps(iq2,jq1);
1137 qq22 = _mm_mul_ps(iq2,jq2);
1138 qq23 = _mm_mul_ps(iq2,jq3);
1139 qq31 = _mm_mul_ps(iq3,jq1);
1140 qq32 = _mm_mul_ps(iq3,jq2);
1141 qq33 = _mm_mul_ps(iq3,jq3);
1143 /* Avoid stupid compiler warnings */
1144 jnrA = jnrB = jnrC = jnrD = 0;
1145 j_coord_offsetA = 0;
1146 j_coord_offsetB = 0;
1147 j_coord_offsetC = 0;
1148 j_coord_offsetD = 0;
1153 for(iidx=0;iidx<4*DIM;iidx++)
1155 scratch[iidx] = 0.0;
1158 /* Start outer loop over neighborlists */
1159 for(iidx=0; iidx<nri; iidx++)
1161 /* Load shift vector for this list */
1162 i_shift_offset = DIM*shiftidx[iidx];
1164 /* Load limits for loop over neighbors */
1165 j_index_start = jindex[iidx];
1166 j_index_end = jindex[iidx+1];
1168 /* Get outer coordinate index */
1170 i_coord_offset = DIM*inr;
1172 /* Load i particle coords and add shift vector */
1173 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1174 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1176 fix0 = _mm_setzero_ps();
1177 fiy0 = _mm_setzero_ps();
1178 fiz0 = _mm_setzero_ps();
1179 fix1 = _mm_setzero_ps();
1180 fiy1 = _mm_setzero_ps();
1181 fiz1 = _mm_setzero_ps();
1182 fix2 = _mm_setzero_ps();
1183 fiy2 = _mm_setzero_ps();
1184 fiz2 = _mm_setzero_ps();
1185 fix3 = _mm_setzero_ps();
1186 fiy3 = _mm_setzero_ps();
1187 fiz3 = _mm_setzero_ps();
1189 /* Start inner kernel loop */
1190 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1193 /* Get j neighbor index, and coordinate index */
1195 jnrB = jjnr[jidx+1];
1196 jnrC = jjnr[jidx+2];
1197 jnrD = jjnr[jidx+3];
1198 j_coord_offsetA = DIM*jnrA;
1199 j_coord_offsetB = DIM*jnrB;
1200 j_coord_offsetC = DIM*jnrC;
1201 j_coord_offsetD = DIM*jnrD;
1203 /* load j atom coordinates */
1204 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1205 x+j_coord_offsetC,x+j_coord_offsetD,
1206 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1207 &jy2,&jz2,&jx3,&jy3,&jz3);
1209 /* Calculate displacement vector */
1210 dx00 = _mm_sub_ps(ix0,jx0);
1211 dy00 = _mm_sub_ps(iy0,jy0);
1212 dz00 = _mm_sub_ps(iz0,jz0);
1213 dx11 = _mm_sub_ps(ix1,jx1);
1214 dy11 = _mm_sub_ps(iy1,jy1);
1215 dz11 = _mm_sub_ps(iz1,jz1);
1216 dx12 = _mm_sub_ps(ix1,jx2);
1217 dy12 = _mm_sub_ps(iy1,jy2);
1218 dz12 = _mm_sub_ps(iz1,jz2);
1219 dx13 = _mm_sub_ps(ix1,jx3);
1220 dy13 = _mm_sub_ps(iy1,jy3);
1221 dz13 = _mm_sub_ps(iz1,jz3);
1222 dx21 = _mm_sub_ps(ix2,jx1);
1223 dy21 = _mm_sub_ps(iy2,jy1);
1224 dz21 = _mm_sub_ps(iz2,jz1);
1225 dx22 = _mm_sub_ps(ix2,jx2);
1226 dy22 = _mm_sub_ps(iy2,jy2);
1227 dz22 = _mm_sub_ps(iz2,jz2);
1228 dx23 = _mm_sub_ps(ix2,jx3);
1229 dy23 = _mm_sub_ps(iy2,jy3);
1230 dz23 = _mm_sub_ps(iz2,jz3);
1231 dx31 = _mm_sub_ps(ix3,jx1);
1232 dy31 = _mm_sub_ps(iy3,jy1);
1233 dz31 = _mm_sub_ps(iz3,jz1);
1234 dx32 = _mm_sub_ps(ix3,jx2);
1235 dy32 = _mm_sub_ps(iy3,jy2);
1236 dz32 = _mm_sub_ps(iz3,jz2);
1237 dx33 = _mm_sub_ps(ix3,jx3);
1238 dy33 = _mm_sub_ps(iy3,jy3);
1239 dz33 = _mm_sub_ps(iz3,jz3);
1241 /* Calculate squared distance and things based on it */
1242 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1243 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1244 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1245 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1246 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1247 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1248 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1249 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1250 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1251 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1253 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1254 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1255 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1256 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1257 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1258 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1259 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1260 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1261 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1263 rinvsq00 = gmx_mm_inv_ps(rsq00);
1264 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1265 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1266 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1267 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1268 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1269 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1270 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1271 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1272 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1274 fjx0 = _mm_setzero_ps();
1275 fjy0 = _mm_setzero_ps();
1276 fjz0 = _mm_setzero_ps();
1277 fjx1 = _mm_setzero_ps();
1278 fjy1 = _mm_setzero_ps();
1279 fjz1 = _mm_setzero_ps();
1280 fjx2 = _mm_setzero_ps();
1281 fjy2 = _mm_setzero_ps();
1282 fjz2 = _mm_setzero_ps();
1283 fjx3 = _mm_setzero_ps();
1284 fjy3 = _mm_setzero_ps();
1285 fjz3 = _mm_setzero_ps();
1287 /**************************
1288 * CALCULATE INTERACTIONS *
1289 **************************/
1291 /* LENNARD-JONES DISPERSION/REPULSION */
1293 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1294 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1298 /* Calculate temporary vectorial force */
1299 tx = _mm_mul_ps(fscal,dx00);
1300 ty = _mm_mul_ps(fscal,dy00);
1301 tz = _mm_mul_ps(fscal,dz00);
1303 /* Update vectorial force */
1304 fix0 = _mm_add_ps(fix0,tx);
1305 fiy0 = _mm_add_ps(fiy0,ty);
1306 fiz0 = _mm_add_ps(fiz0,tz);
1308 fjx0 = _mm_add_ps(fjx0,tx);
1309 fjy0 = _mm_add_ps(fjy0,ty);
1310 fjz0 = _mm_add_ps(fjz0,tz);
1312 /**************************
1313 * CALCULATE INTERACTIONS *
1314 **************************/
1316 /* REACTION-FIELD ELECTROSTATICS */
1317 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1321 /* Calculate temporary vectorial force */
1322 tx = _mm_mul_ps(fscal,dx11);
1323 ty = _mm_mul_ps(fscal,dy11);
1324 tz = _mm_mul_ps(fscal,dz11);
1326 /* Update vectorial force */
1327 fix1 = _mm_add_ps(fix1,tx);
1328 fiy1 = _mm_add_ps(fiy1,ty);
1329 fiz1 = _mm_add_ps(fiz1,tz);
1331 fjx1 = _mm_add_ps(fjx1,tx);
1332 fjy1 = _mm_add_ps(fjy1,ty);
1333 fjz1 = _mm_add_ps(fjz1,tz);
1335 /**************************
1336 * CALCULATE INTERACTIONS *
1337 **************************/
1339 /* REACTION-FIELD ELECTROSTATICS */
1340 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1344 /* Calculate temporary vectorial force */
1345 tx = _mm_mul_ps(fscal,dx12);
1346 ty = _mm_mul_ps(fscal,dy12);
1347 tz = _mm_mul_ps(fscal,dz12);
1349 /* Update vectorial force */
1350 fix1 = _mm_add_ps(fix1,tx);
1351 fiy1 = _mm_add_ps(fiy1,ty);
1352 fiz1 = _mm_add_ps(fiz1,tz);
1354 fjx2 = _mm_add_ps(fjx2,tx);
1355 fjy2 = _mm_add_ps(fjy2,ty);
1356 fjz2 = _mm_add_ps(fjz2,tz);
1358 /**************************
1359 * CALCULATE INTERACTIONS *
1360 **************************/
1362 /* REACTION-FIELD ELECTROSTATICS */
1363 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1367 /* Calculate temporary vectorial force */
1368 tx = _mm_mul_ps(fscal,dx13);
1369 ty = _mm_mul_ps(fscal,dy13);
1370 tz = _mm_mul_ps(fscal,dz13);
1372 /* Update vectorial force */
1373 fix1 = _mm_add_ps(fix1,tx);
1374 fiy1 = _mm_add_ps(fiy1,ty);
1375 fiz1 = _mm_add_ps(fiz1,tz);
1377 fjx3 = _mm_add_ps(fjx3,tx);
1378 fjy3 = _mm_add_ps(fjy3,ty);
1379 fjz3 = _mm_add_ps(fjz3,tz);
1381 /**************************
1382 * CALCULATE INTERACTIONS *
1383 **************************/
1385 /* REACTION-FIELD ELECTROSTATICS */
1386 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1390 /* Calculate temporary vectorial force */
1391 tx = _mm_mul_ps(fscal,dx21);
1392 ty = _mm_mul_ps(fscal,dy21);
1393 tz = _mm_mul_ps(fscal,dz21);
1395 /* Update vectorial force */
1396 fix2 = _mm_add_ps(fix2,tx);
1397 fiy2 = _mm_add_ps(fiy2,ty);
1398 fiz2 = _mm_add_ps(fiz2,tz);
1400 fjx1 = _mm_add_ps(fjx1,tx);
1401 fjy1 = _mm_add_ps(fjy1,ty);
1402 fjz1 = _mm_add_ps(fjz1,tz);
1404 /**************************
1405 * CALCULATE INTERACTIONS *
1406 **************************/
1408 /* REACTION-FIELD ELECTROSTATICS */
1409 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1413 /* Calculate temporary vectorial force */
1414 tx = _mm_mul_ps(fscal,dx22);
1415 ty = _mm_mul_ps(fscal,dy22);
1416 tz = _mm_mul_ps(fscal,dz22);
1418 /* Update vectorial force */
1419 fix2 = _mm_add_ps(fix2,tx);
1420 fiy2 = _mm_add_ps(fiy2,ty);
1421 fiz2 = _mm_add_ps(fiz2,tz);
1423 fjx2 = _mm_add_ps(fjx2,tx);
1424 fjy2 = _mm_add_ps(fjy2,ty);
1425 fjz2 = _mm_add_ps(fjz2,tz);
1427 /**************************
1428 * CALCULATE INTERACTIONS *
1429 **************************/
1431 /* REACTION-FIELD ELECTROSTATICS */
1432 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1436 /* Calculate temporary vectorial force */
1437 tx = _mm_mul_ps(fscal,dx23);
1438 ty = _mm_mul_ps(fscal,dy23);
1439 tz = _mm_mul_ps(fscal,dz23);
1441 /* Update vectorial force */
1442 fix2 = _mm_add_ps(fix2,tx);
1443 fiy2 = _mm_add_ps(fiy2,ty);
1444 fiz2 = _mm_add_ps(fiz2,tz);
1446 fjx3 = _mm_add_ps(fjx3,tx);
1447 fjy3 = _mm_add_ps(fjy3,ty);
1448 fjz3 = _mm_add_ps(fjz3,tz);
1450 /**************************
1451 * CALCULATE INTERACTIONS *
1452 **************************/
1454 /* REACTION-FIELD ELECTROSTATICS */
1455 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1459 /* Calculate temporary vectorial force */
1460 tx = _mm_mul_ps(fscal,dx31);
1461 ty = _mm_mul_ps(fscal,dy31);
1462 tz = _mm_mul_ps(fscal,dz31);
1464 /* Update vectorial force */
1465 fix3 = _mm_add_ps(fix3,tx);
1466 fiy3 = _mm_add_ps(fiy3,ty);
1467 fiz3 = _mm_add_ps(fiz3,tz);
1469 fjx1 = _mm_add_ps(fjx1,tx);
1470 fjy1 = _mm_add_ps(fjy1,ty);
1471 fjz1 = _mm_add_ps(fjz1,tz);
1473 /**************************
1474 * CALCULATE INTERACTIONS *
1475 **************************/
1477 /* REACTION-FIELD ELECTROSTATICS */
1478 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1482 /* Calculate temporary vectorial force */
1483 tx = _mm_mul_ps(fscal,dx32);
1484 ty = _mm_mul_ps(fscal,dy32);
1485 tz = _mm_mul_ps(fscal,dz32);
1487 /* Update vectorial force */
1488 fix3 = _mm_add_ps(fix3,tx);
1489 fiy3 = _mm_add_ps(fiy3,ty);
1490 fiz3 = _mm_add_ps(fiz3,tz);
1492 fjx2 = _mm_add_ps(fjx2,tx);
1493 fjy2 = _mm_add_ps(fjy2,ty);
1494 fjz2 = _mm_add_ps(fjz2,tz);
1496 /**************************
1497 * CALCULATE INTERACTIONS *
1498 **************************/
1500 /* REACTION-FIELD ELECTROSTATICS */
1501 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1505 /* Calculate temporary vectorial force */
1506 tx = _mm_mul_ps(fscal,dx33);
1507 ty = _mm_mul_ps(fscal,dy33);
1508 tz = _mm_mul_ps(fscal,dz33);
1510 /* Update vectorial force */
1511 fix3 = _mm_add_ps(fix3,tx);
1512 fiy3 = _mm_add_ps(fiy3,ty);
1513 fiz3 = _mm_add_ps(fiz3,tz);
1515 fjx3 = _mm_add_ps(fjx3,tx);
1516 fjy3 = _mm_add_ps(fjy3,ty);
1517 fjz3 = _mm_add_ps(fjz3,tz);
1519 fjptrA = f+j_coord_offsetA;
1520 fjptrB = f+j_coord_offsetB;
1521 fjptrC = f+j_coord_offsetC;
1522 fjptrD = f+j_coord_offsetD;
1524 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1525 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1526 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1528 /* Inner loop uses 273 flops */
1531 if(jidx<j_index_end)
1534 /* Get j neighbor index, and coordinate index */
1535 jnrlistA = jjnr[jidx];
1536 jnrlistB = jjnr[jidx+1];
1537 jnrlistC = jjnr[jidx+2];
1538 jnrlistD = jjnr[jidx+3];
1539 /* Sign of each element will be negative for non-real atoms.
1540 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1541 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1543 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1544 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1545 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1546 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1547 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1548 j_coord_offsetA = DIM*jnrA;
1549 j_coord_offsetB = DIM*jnrB;
1550 j_coord_offsetC = DIM*jnrC;
1551 j_coord_offsetD = DIM*jnrD;
1553 /* load j atom coordinates */
1554 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1555 x+j_coord_offsetC,x+j_coord_offsetD,
1556 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1557 &jy2,&jz2,&jx3,&jy3,&jz3);
1559 /* Calculate displacement vector */
1560 dx00 = _mm_sub_ps(ix0,jx0);
1561 dy00 = _mm_sub_ps(iy0,jy0);
1562 dz00 = _mm_sub_ps(iz0,jz0);
1563 dx11 = _mm_sub_ps(ix1,jx1);
1564 dy11 = _mm_sub_ps(iy1,jy1);
1565 dz11 = _mm_sub_ps(iz1,jz1);
1566 dx12 = _mm_sub_ps(ix1,jx2);
1567 dy12 = _mm_sub_ps(iy1,jy2);
1568 dz12 = _mm_sub_ps(iz1,jz2);
1569 dx13 = _mm_sub_ps(ix1,jx3);
1570 dy13 = _mm_sub_ps(iy1,jy3);
1571 dz13 = _mm_sub_ps(iz1,jz3);
1572 dx21 = _mm_sub_ps(ix2,jx1);
1573 dy21 = _mm_sub_ps(iy2,jy1);
1574 dz21 = _mm_sub_ps(iz2,jz1);
1575 dx22 = _mm_sub_ps(ix2,jx2);
1576 dy22 = _mm_sub_ps(iy2,jy2);
1577 dz22 = _mm_sub_ps(iz2,jz2);
1578 dx23 = _mm_sub_ps(ix2,jx3);
1579 dy23 = _mm_sub_ps(iy2,jy3);
1580 dz23 = _mm_sub_ps(iz2,jz3);
1581 dx31 = _mm_sub_ps(ix3,jx1);
1582 dy31 = _mm_sub_ps(iy3,jy1);
1583 dz31 = _mm_sub_ps(iz3,jz1);
1584 dx32 = _mm_sub_ps(ix3,jx2);
1585 dy32 = _mm_sub_ps(iy3,jy2);
1586 dz32 = _mm_sub_ps(iz3,jz2);
1587 dx33 = _mm_sub_ps(ix3,jx3);
1588 dy33 = _mm_sub_ps(iy3,jy3);
1589 dz33 = _mm_sub_ps(iz3,jz3);
1591 /* Calculate squared distance and things based on it */
1592 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1593 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1594 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1595 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1596 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1597 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1598 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1599 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1600 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1601 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1603 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1604 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1605 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1606 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1607 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1608 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1609 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1610 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1611 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1613 rinvsq00 = gmx_mm_inv_ps(rsq00);
1614 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1615 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1616 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1617 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1618 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1619 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1620 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1621 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1622 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1624 fjx0 = _mm_setzero_ps();
1625 fjy0 = _mm_setzero_ps();
1626 fjz0 = _mm_setzero_ps();
1627 fjx1 = _mm_setzero_ps();
1628 fjy1 = _mm_setzero_ps();
1629 fjz1 = _mm_setzero_ps();
1630 fjx2 = _mm_setzero_ps();
1631 fjy2 = _mm_setzero_ps();
1632 fjz2 = _mm_setzero_ps();
1633 fjx3 = _mm_setzero_ps();
1634 fjy3 = _mm_setzero_ps();
1635 fjz3 = _mm_setzero_ps();
1637 /**************************
1638 * CALCULATE INTERACTIONS *
1639 **************************/
1641 /* LENNARD-JONES DISPERSION/REPULSION */
1643 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1644 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1648 fscal = _mm_andnot_ps(dummy_mask,fscal);
1650 /* Calculate temporary vectorial force */
1651 tx = _mm_mul_ps(fscal,dx00);
1652 ty = _mm_mul_ps(fscal,dy00);
1653 tz = _mm_mul_ps(fscal,dz00);
1655 /* Update vectorial force */
1656 fix0 = _mm_add_ps(fix0,tx);
1657 fiy0 = _mm_add_ps(fiy0,ty);
1658 fiz0 = _mm_add_ps(fiz0,tz);
1660 fjx0 = _mm_add_ps(fjx0,tx);
1661 fjy0 = _mm_add_ps(fjy0,ty);
1662 fjz0 = _mm_add_ps(fjz0,tz);
1664 /**************************
1665 * CALCULATE INTERACTIONS *
1666 **************************/
1668 /* REACTION-FIELD ELECTROSTATICS */
1669 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1673 fscal = _mm_andnot_ps(dummy_mask,fscal);
1675 /* Calculate temporary vectorial force */
1676 tx = _mm_mul_ps(fscal,dx11);
1677 ty = _mm_mul_ps(fscal,dy11);
1678 tz = _mm_mul_ps(fscal,dz11);
1680 /* Update vectorial force */
1681 fix1 = _mm_add_ps(fix1,tx);
1682 fiy1 = _mm_add_ps(fiy1,ty);
1683 fiz1 = _mm_add_ps(fiz1,tz);
1685 fjx1 = _mm_add_ps(fjx1,tx);
1686 fjy1 = _mm_add_ps(fjy1,ty);
1687 fjz1 = _mm_add_ps(fjz1,tz);
1689 /**************************
1690 * CALCULATE INTERACTIONS *
1691 **************************/
1693 /* REACTION-FIELD ELECTROSTATICS */
1694 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1698 fscal = _mm_andnot_ps(dummy_mask,fscal);
1700 /* Calculate temporary vectorial force */
1701 tx = _mm_mul_ps(fscal,dx12);
1702 ty = _mm_mul_ps(fscal,dy12);
1703 tz = _mm_mul_ps(fscal,dz12);
1705 /* Update vectorial force */
1706 fix1 = _mm_add_ps(fix1,tx);
1707 fiy1 = _mm_add_ps(fiy1,ty);
1708 fiz1 = _mm_add_ps(fiz1,tz);
1710 fjx2 = _mm_add_ps(fjx2,tx);
1711 fjy2 = _mm_add_ps(fjy2,ty);
1712 fjz2 = _mm_add_ps(fjz2,tz);
1714 /**************************
1715 * CALCULATE INTERACTIONS *
1716 **************************/
1718 /* REACTION-FIELD ELECTROSTATICS */
1719 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1723 fscal = _mm_andnot_ps(dummy_mask,fscal);
1725 /* Calculate temporary vectorial force */
1726 tx = _mm_mul_ps(fscal,dx13);
1727 ty = _mm_mul_ps(fscal,dy13);
1728 tz = _mm_mul_ps(fscal,dz13);
1730 /* Update vectorial force */
1731 fix1 = _mm_add_ps(fix1,tx);
1732 fiy1 = _mm_add_ps(fiy1,ty);
1733 fiz1 = _mm_add_ps(fiz1,tz);
1735 fjx3 = _mm_add_ps(fjx3,tx);
1736 fjy3 = _mm_add_ps(fjy3,ty);
1737 fjz3 = _mm_add_ps(fjz3,tz);
1739 /**************************
1740 * CALCULATE INTERACTIONS *
1741 **************************/
1743 /* REACTION-FIELD ELECTROSTATICS */
1744 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1748 fscal = _mm_andnot_ps(dummy_mask,fscal);
1750 /* Calculate temporary vectorial force */
1751 tx = _mm_mul_ps(fscal,dx21);
1752 ty = _mm_mul_ps(fscal,dy21);
1753 tz = _mm_mul_ps(fscal,dz21);
1755 /* Update vectorial force */
1756 fix2 = _mm_add_ps(fix2,tx);
1757 fiy2 = _mm_add_ps(fiy2,ty);
1758 fiz2 = _mm_add_ps(fiz2,tz);
1760 fjx1 = _mm_add_ps(fjx1,tx);
1761 fjy1 = _mm_add_ps(fjy1,ty);
1762 fjz1 = _mm_add_ps(fjz1,tz);
1764 /**************************
1765 * CALCULATE INTERACTIONS *
1766 **************************/
1768 /* REACTION-FIELD ELECTROSTATICS */
1769 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1773 fscal = _mm_andnot_ps(dummy_mask,fscal);
1775 /* Calculate temporary vectorial force */
1776 tx = _mm_mul_ps(fscal,dx22);
1777 ty = _mm_mul_ps(fscal,dy22);
1778 tz = _mm_mul_ps(fscal,dz22);
1780 /* Update vectorial force */
1781 fix2 = _mm_add_ps(fix2,tx);
1782 fiy2 = _mm_add_ps(fiy2,ty);
1783 fiz2 = _mm_add_ps(fiz2,tz);
1785 fjx2 = _mm_add_ps(fjx2,tx);
1786 fjy2 = _mm_add_ps(fjy2,ty);
1787 fjz2 = _mm_add_ps(fjz2,tz);
1789 /**************************
1790 * CALCULATE INTERACTIONS *
1791 **************************/
1793 /* REACTION-FIELD ELECTROSTATICS */
1794 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1798 fscal = _mm_andnot_ps(dummy_mask,fscal);
1800 /* Calculate temporary vectorial force */
1801 tx = _mm_mul_ps(fscal,dx23);
1802 ty = _mm_mul_ps(fscal,dy23);
1803 tz = _mm_mul_ps(fscal,dz23);
1805 /* Update vectorial force */
1806 fix2 = _mm_add_ps(fix2,tx);
1807 fiy2 = _mm_add_ps(fiy2,ty);
1808 fiz2 = _mm_add_ps(fiz2,tz);
1810 fjx3 = _mm_add_ps(fjx3,tx);
1811 fjy3 = _mm_add_ps(fjy3,ty);
1812 fjz3 = _mm_add_ps(fjz3,tz);
1814 /**************************
1815 * CALCULATE INTERACTIONS *
1816 **************************/
1818 /* REACTION-FIELD ELECTROSTATICS */
1819 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1823 fscal = _mm_andnot_ps(dummy_mask,fscal);
1825 /* Calculate temporary vectorial force */
1826 tx = _mm_mul_ps(fscal,dx31);
1827 ty = _mm_mul_ps(fscal,dy31);
1828 tz = _mm_mul_ps(fscal,dz31);
1830 /* Update vectorial force */
1831 fix3 = _mm_add_ps(fix3,tx);
1832 fiy3 = _mm_add_ps(fiy3,ty);
1833 fiz3 = _mm_add_ps(fiz3,tz);
1835 fjx1 = _mm_add_ps(fjx1,tx);
1836 fjy1 = _mm_add_ps(fjy1,ty);
1837 fjz1 = _mm_add_ps(fjz1,tz);
1839 /**************************
1840 * CALCULATE INTERACTIONS *
1841 **************************/
1843 /* REACTION-FIELD ELECTROSTATICS */
1844 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1848 fscal = _mm_andnot_ps(dummy_mask,fscal);
1850 /* Calculate temporary vectorial force */
1851 tx = _mm_mul_ps(fscal,dx32);
1852 ty = _mm_mul_ps(fscal,dy32);
1853 tz = _mm_mul_ps(fscal,dz32);
1855 /* Update vectorial force */
1856 fix3 = _mm_add_ps(fix3,tx);
1857 fiy3 = _mm_add_ps(fiy3,ty);
1858 fiz3 = _mm_add_ps(fiz3,tz);
1860 fjx2 = _mm_add_ps(fjx2,tx);
1861 fjy2 = _mm_add_ps(fjy2,ty);
1862 fjz2 = _mm_add_ps(fjz2,tz);
1864 /**************************
1865 * CALCULATE INTERACTIONS *
1866 **************************/
1868 /* REACTION-FIELD ELECTROSTATICS */
1869 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1873 fscal = _mm_andnot_ps(dummy_mask,fscal);
1875 /* Calculate temporary vectorial force */
1876 tx = _mm_mul_ps(fscal,dx33);
1877 ty = _mm_mul_ps(fscal,dy33);
1878 tz = _mm_mul_ps(fscal,dz33);
1880 /* Update vectorial force */
1881 fix3 = _mm_add_ps(fix3,tx);
1882 fiy3 = _mm_add_ps(fiy3,ty);
1883 fiz3 = _mm_add_ps(fiz3,tz);
1885 fjx3 = _mm_add_ps(fjx3,tx);
1886 fjy3 = _mm_add_ps(fjy3,ty);
1887 fjz3 = _mm_add_ps(fjz3,tz);
1889 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1890 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1891 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1892 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1894 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1895 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1896 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1898 /* Inner loop uses 273 flops */
1901 /* End of innermost loop */
1903 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1904 f+i_coord_offset,fshift+i_shift_offset);
1906 /* Increment number of inner iterations */
1907 inneriter += j_index_end - j_index_start;
1909 /* Outer loop uses 24 flops */
1912 /* Increment number of outer iterations */
1915 /* Update outer/inner flops */
1917 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*273);