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_ElecCoul_VdwLJ_GeomW4W4_VF_sse4_1_single
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_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 nvdwtype = fr->ntype;
122 vdwtype = mdatoms->typeA;
124 /* Setup water-specific parameters */
125 inr = nlist->iinr[0];
126 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
127 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
128 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
129 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
131 jq1 = _mm_set1_ps(charge[inr+1]);
132 jq2 = _mm_set1_ps(charge[inr+2]);
133 jq3 = _mm_set1_ps(charge[inr+3]);
134 vdwjidx0A = 2*vdwtype[inr+0];
135 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
136 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
137 qq11 = _mm_mul_ps(iq1,jq1);
138 qq12 = _mm_mul_ps(iq1,jq2);
139 qq13 = _mm_mul_ps(iq1,jq3);
140 qq21 = _mm_mul_ps(iq2,jq1);
141 qq22 = _mm_mul_ps(iq2,jq2);
142 qq23 = _mm_mul_ps(iq2,jq3);
143 qq31 = _mm_mul_ps(iq3,jq1);
144 qq32 = _mm_mul_ps(iq3,jq2);
145 qq33 = _mm_mul_ps(iq3,jq3);
147 /* Avoid stupid compiler warnings */
148 jnrA = jnrB = jnrC = jnrD = 0;
157 for(iidx=0;iidx<4*DIM;iidx++)
162 /* Start outer loop over neighborlists */
163 for(iidx=0; iidx<nri; iidx++)
165 /* Load shift vector for this list */
166 i_shift_offset = DIM*shiftidx[iidx];
168 /* Load limits for loop over neighbors */
169 j_index_start = jindex[iidx];
170 j_index_end = jindex[iidx+1];
172 /* Get outer coordinate index */
174 i_coord_offset = DIM*inr;
176 /* Load i particle coords and add shift vector */
177 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
178 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
180 fix0 = _mm_setzero_ps();
181 fiy0 = _mm_setzero_ps();
182 fiz0 = _mm_setzero_ps();
183 fix1 = _mm_setzero_ps();
184 fiy1 = _mm_setzero_ps();
185 fiz1 = _mm_setzero_ps();
186 fix2 = _mm_setzero_ps();
187 fiy2 = _mm_setzero_ps();
188 fiz2 = _mm_setzero_ps();
189 fix3 = _mm_setzero_ps();
190 fiy3 = _mm_setzero_ps();
191 fiz3 = _mm_setzero_ps();
193 /* Reset potential sums */
194 velecsum = _mm_setzero_ps();
195 vvdwsum = _mm_setzero_ps();
197 /* Start inner kernel loop */
198 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
201 /* Get j neighbor index, and coordinate index */
206 j_coord_offsetA = DIM*jnrA;
207 j_coord_offsetB = DIM*jnrB;
208 j_coord_offsetC = DIM*jnrC;
209 j_coord_offsetD = DIM*jnrD;
211 /* load j atom coordinates */
212 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
213 x+j_coord_offsetC,x+j_coord_offsetD,
214 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
215 &jy2,&jz2,&jx3,&jy3,&jz3);
217 /* Calculate displacement vector */
218 dx00 = _mm_sub_ps(ix0,jx0);
219 dy00 = _mm_sub_ps(iy0,jy0);
220 dz00 = _mm_sub_ps(iz0,jz0);
221 dx11 = _mm_sub_ps(ix1,jx1);
222 dy11 = _mm_sub_ps(iy1,jy1);
223 dz11 = _mm_sub_ps(iz1,jz1);
224 dx12 = _mm_sub_ps(ix1,jx2);
225 dy12 = _mm_sub_ps(iy1,jy2);
226 dz12 = _mm_sub_ps(iz1,jz2);
227 dx13 = _mm_sub_ps(ix1,jx3);
228 dy13 = _mm_sub_ps(iy1,jy3);
229 dz13 = _mm_sub_ps(iz1,jz3);
230 dx21 = _mm_sub_ps(ix2,jx1);
231 dy21 = _mm_sub_ps(iy2,jy1);
232 dz21 = _mm_sub_ps(iz2,jz1);
233 dx22 = _mm_sub_ps(ix2,jx2);
234 dy22 = _mm_sub_ps(iy2,jy2);
235 dz22 = _mm_sub_ps(iz2,jz2);
236 dx23 = _mm_sub_ps(ix2,jx3);
237 dy23 = _mm_sub_ps(iy2,jy3);
238 dz23 = _mm_sub_ps(iz2,jz3);
239 dx31 = _mm_sub_ps(ix3,jx1);
240 dy31 = _mm_sub_ps(iy3,jy1);
241 dz31 = _mm_sub_ps(iz3,jz1);
242 dx32 = _mm_sub_ps(ix3,jx2);
243 dy32 = _mm_sub_ps(iy3,jy2);
244 dz32 = _mm_sub_ps(iz3,jz2);
245 dx33 = _mm_sub_ps(ix3,jx3);
246 dy33 = _mm_sub_ps(iy3,jy3);
247 dz33 = _mm_sub_ps(iz3,jz3);
249 /* Calculate squared distance and things based on it */
250 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
251 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
252 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
253 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
254 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
255 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
256 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
257 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
258 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
259 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
261 rinv11 = gmx_mm_invsqrt_ps(rsq11);
262 rinv12 = gmx_mm_invsqrt_ps(rsq12);
263 rinv13 = gmx_mm_invsqrt_ps(rsq13);
264 rinv21 = gmx_mm_invsqrt_ps(rsq21);
265 rinv22 = gmx_mm_invsqrt_ps(rsq22);
266 rinv23 = gmx_mm_invsqrt_ps(rsq23);
267 rinv31 = gmx_mm_invsqrt_ps(rsq31);
268 rinv32 = gmx_mm_invsqrt_ps(rsq32);
269 rinv33 = gmx_mm_invsqrt_ps(rsq33);
271 rinvsq00 = gmx_mm_inv_ps(rsq00);
272 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
273 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
274 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
275 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
276 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
277 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
278 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
279 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
280 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
282 fjx0 = _mm_setzero_ps();
283 fjy0 = _mm_setzero_ps();
284 fjz0 = _mm_setzero_ps();
285 fjx1 = _mm_setzero_ps();
286 fjy1 = _mm_setzero_ps();
287 fjz1 = _mm_setzero_ps();
288 fjx2 = _mm_setzero_ps();
289 fjy2 = _mm_setzero_ps();
290 fjz2 = _mm_setzero_ps();
291 fjx3 = _mm_setzero_ps();
292 fjy3 = _mm_setzero_ps();
293 fjz3 = _mm_setzero_ps();
295 /**************************
296 * CALCULATE INTERACTIONS *
297 **************************/
299 /* LENNARD-JONES DISPERSION/REPULSION */
301 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
302 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
303 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
304 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
305 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
307 /* Update potential sum for this i atom from the interaction with this j atom. */
308 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
312 /* Calculate temporary vectorial force */
313 tx = _mm_mul_ps(fscal,dx00);
314 ty = _mm_mul_ps(fscal,dy00);
315 tz = _mm_mul_ps(fscal,dz00);
317 /* Update vectorial force */
318 fix0 = _mm_add_ps(fix0,tx);
319 fiy0 = _mm_add_ps(fiy0,ty);
320 fiz0 = _mm_add_ps(fiz0,tz);
322 fjx0 = _mm_add_ps(fjx0,tx);
323 fjy0 = _mm_add_ps(fjy0,ty);
324 fjz0 = _mm_add_ps(fjz0,tz);
326 /**************************
327 * CALCULATE INTERACTIONS *
328 **************************/
330 /* COULOMB ELECTROSTATICS */
331 velec = _mm_mul_ps(qq11,rinv11);
332 felec = _mm_mul_ps(velec,rinvsq11);
334 /* Update potential sum for this i atom from the interaction with this j atom. */
335 velecsum = _mm_add_ps(velecsum,velec);
339 /* Calculate temporary vectorial force */
340 tx = _mm_mul_ps(fscal,dx11);
341 ty = _mm_mul_ps(fscal,dy11);
342 tz = _mm_mul_ps(fscal,dz11);
344 /* Update vectorial force */
345 fix1 = _mm_add_ps(fix1,tx);
346 fiy1 = _mm_add_ps(fiy1,ty);
347 fiz1 = _mm_add_ps(fiz1,tz);
349 fjx1 = _mm_add_ps(fjx1,tx);
350 fjy1 = _mm_add_ps(fjy1,ty);
351 fjz1 = _mm_add_ps(fjz1,tz);
353 /**************************
354 * CALCULATE INTERACTIONS *
355 **************************/
357 /* COULOMB ELECTROSTATICS */
358 velec = _mm_mul_ps(qq12,rinv12);
359 felec = _mm_mul_ps(velec,rinvsq12);
361 /* Update potential sum for this i atom from the interaction with this j atom. */
362 velecsum = _mm_add_ps(velecsum,velec);
366 /* Calculate temporary vectorial force */
367 tx = _mm_mul_ps(fscal,dx12);
368 ty = _mm_mul_ps(fscal,dy12);
369 tz = _mm_mul_ps(fscal,dz12);
371 /* Update vectorial force */
372 fix1 = _mm_add_ps(fix1,tx);
373 fiy1 = _mm_add_ps(fiy1,ty);
374 fiz1 = _mm_add_ps(fiz1,tz);
376 fjx2 = _mm_add_ps(fjx2,tx);
377 fjy2 = _mm_add_ps(fjy2,ty);
378 fjz2 = _mm_add_ps(fjz2,tz);
380 /**************************
381 * CALCULATE INTERACTIONS *
382 **************************/
384 /* COULOMB ELECTROSTATICS */
385 velec = _mm_mul_ps(qq13,rinv13);
386 felec = _mm_mul_ps(velec,rinvsq13);
388 /* Update potential sum for this i atom from the interaction with this j atom. */
389 velecsum = _mm_add_ps(velecsum,velec);
393 /* Calculate temporary vectorial force */
394 tx = _mm_mul_ps(fscal,dx13);
395 ty = _mm_mul_ps(fscal,dy13);
396 tz = _mm_mul_ps(fscal,dz13);
398 /* Update vectorial force */
399 fix1 = _mm_add_ps(fix1,tx);
400 fiy1 = _mm_add_ps(fiy1,ty);
401 fiz1 = _mm_add_ps(fiz1,tz);
403 fjx3 = _mm_add_ps(fjx3,tx);
404 fjy3 = _mm_add_ps(fjy3,ty);
405 fjz3 = _mm_add_ps(fjz3,tz);
407 /**************************
408 * CALCULATE INTERACTIONS *
409 **************************/
411 /* COULOMB ELECTROSTATICS */
412 velec = _mm_mul_ps(qq21,rinv21);
413 felec = _mm_mul_ps(velec,rinvsq21);
415 /* Update potential sum for this i atom from the interaction with this j atom. */
416 velecsum = _mm_add_ps(velecsum,velec);
420 /* Calculate temporary vectorial force */
421 tx = _mm_mul_ps(fscal,dx21);
422 ty = _mm_mul_ps(fscal,dy21);
423 tz = _mm_mul_ps(fscal,dz21);
425 /* Update vectorial force */
426 fix2 = _mm_add_ps(fix2,tx);
427 fiy2 = _mm_add_ps(fiy2,ty);
428 fiz2 = _mm_add_ps(fiz2,tz);
430 fjx1 = _mm_add_ps(fjx1,tx);
431 fjy1 = _mm_add_ps(fjy1,ty);
432 fjz1 = _mm_add_ps(fjz1,tz);
434 /**************************
435 * CALCULATE INTERACTIONS *
436 **************************/
438 /* COULOMB ELECTROSTATICS */
439 velec = _mm_mul_ps(qq22,rinv22);
440 felec = _mm_mul_ps(velec,rinvsq22);
442 /* Update potential sum for this i atom from the interaction with this j atom. */
443 velecsum = _mm_add_ps(velecsum,velec);
447 /* Calculate temporary vectorial force */
448 tx = _mm_mul_ps(fscal,dx22);
449 ty = _mm_mul_ps(fscal,dy22);
450 tz = _mm_mul_ps(fscal,dz22);
452 /* Update vectorial force */
453 fix2 = _mm_add_ps(fix2,tx);
454 fiy2 = _mm_add_ps(fiy2,ty);
455 fiz2 = _mm_add_ps(fiz2,tz);
457 fjx2 = _mm_add_ps(fjx2,tx);
458 fjy2 = _mm_add_ps(fjy2,ty);
459 fjz2 = _mm_add_ps(fjz2,tz);
461 /**************************
462 * CALCULATE INTERACTIONS *
463 **************************/
465 /* COULOMB ELECTROSTATICS */
466 velec = _mm_mul_ps(qq23,rinv23);
467 felec = _mm_mul_ps(velec,rinvsq23);
469 /* Update potential sum for this i atom from the interaction with this j atom. */
470 velecsum = _mm_add_ps(velecsum,velec);
474 /* Calculate temporary vectorial force */
475 tx = _mm_mul_ps(fscal,dx23);
476 ty = _mm_mul_ps(fscal,dy23);
477 tz = _mm_mul_ps(fscal,dz23);
479 /* Update vectorial force */
480 fix2 = _mm_add_ps(fix2,tx);
481 fiy2 = _mm_add_ps(fiy2,ty);
482 fiz2 = _mm_add_ps(fiz2,tz);
484 fjx3 = _mm_add_ps(fjx3,tx);
485 fjy3 = _mm_add_ps(fjy3,ty);
486 fjz3 = _mm_add_ps(fjz3,tz);
488 /**************************
489 * CALCULATE INTERACTIONS *
490 **************************/
492 /* COULOMB ELECTROSTATICS */
493 velec = _mm_mul_ps(qq31,rinv31);
494 felec = _mm_mul_ps(velec,rinvsq31);
496 /* Update potential sum for this i atom from the interaction with this j atom. */
497 velecsum = _mm_add_ps(velecsum,velec);
501 /* Calculate temporary vectorial force */
502 tx = _mm_mul_ps(fscal,dx31);
503 ty = _mm_mul_ps(fscal,dy31);
504 tz = _mm_mul_ps(fscal,dz31);
506 /* Update vectorial force */
507 fix3 = _mm_add_ps(fix3,tx);
508 fiy3 = _mm_add_ps(fiy3,ty);
509 fiz3 = _mm_add_ps(fiz3,tz);
511 fjx1 = _mm_add_ps(fjx1,tx);
512 fjy1 = _mm_add_ps(fjy1,ty);
513 fjz1 = _mm_add_ps(fjz1,tz);
515 /**************************
516 * CALCULATE INTERACTIONS *
517 **************************/
519 /* COULOMB ELECTROSTATICS */
520 velec = _mm_mul_ps(qq32,rinv32);
521 felec = _mm_mul_ps(velec,rinvsq32);
523 /* Update potential sum for this i atom from the interaction with this j atom. */
524 velecsum = _mm_add_ps(velecsum,velec);
528 /* Calculate temporary vectorial force */
529 tx = _mm_mul_ps(fscal,dx32);
530 ty = _mm_mul_ps(fscal,dy32);
531 tz = _mm_mul_ps(fscal,dz32);
533 /* Update vectorial force */
534 fix3 = _mm_add_ps(fix3,tx);
535 fiy3 = _mm_add_ps(fiy3,ty);
536 fiz3 = _mm_add_ps(fiz3,tz);
538 fjx2 = _mm_add_ps(fjx2,tx);
539 fjy2 = _mm_add_ps(fjy2,ty);
540 fjz2 = _mm_add_ps(fjz2,tz);
542 /**************************
543 * CALCULATE INTERACTIONS *
544 **************************/
546 /* COULOMB ELECTROSTATICS */
547 velec = _mm_mul_ps(qq33,rinv33);
548 felec = _mm_mul_ps(velec,rinvsq33);
550 /* Update potential sum for this i atom from the interaction with this j atom. */
551 velecsum = _mm_add_ps(velecsum,velec);
555 /* Calculate temporary vectorial force */
556 tx = _mm_mul_ps(fscal,dx33);
557 ty = _mm_mul_ps(fscal,dy33);
558 tz = _mm_mul_ps(fscal,dz33);
560 /* Update vectorial force */
561 fix3 = _mm_add_ps(fix3,tx);
562 fiy3 = _mm_add_ps(fiy3,ty);
563 fiz3 = _mm_add_ps(fiz3,tz);
565 fjx3 = _mm_add_ps(fjx3,tx);
566 fjy3 = _mm_add_ps(fjy3,ty);
567 fjz3 = _mm_add_ps(fjz3,tz);
569 fjptrA = f+j_coord_offsetA;
570 fjptrB = f+j_coord_offsetB;
571 fjptrC = f+j_coord_offsetC;
572 fjptrD = f+j_coord_offsetD;
574 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
575 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
576 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
578 /* Inner loop uses 287 flops */
584 /* Get j neighbor index, and coordinate index */
585 jnrlistA = jjnr[jidx];
586 jnrlistB = jjnr[jidx+1];
587 jnrlistC = jjnr[jidx+2];
588 jnrlistD = jjnr[jidx+3];
589 /* Sign of each element will be negative for non-real atoms.
590 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
591 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
593 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
594 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
595 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
596 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
597 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
598 j_coord_offsetA = DIM*jnrA;
599 j_coord_offsetB = DIM*jnrB;
600 j_coord_offsetC = DIM*jnrC;
601 j_coord_offsetD = DIM*jnrD;
603 /* load j atom coordinates */
604 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
605 x+j_coord_offsetC,x+j_coord_offsetD,
606 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
607 &jy2,&jz2,&jx3,&jy3,&jz3);
609 /* Calculate displacement vector */
610 dx00 = _mm_sub_ps(ix0,jx0);
611 dy00 = _mm_sub_ps(iy0,jy0);
612 dz00 = _mm_sub_ps(iz0,jz0);
613 dx11 = _mm_sub_ps(ix1,jx1);
614 dy11 = _mm_sub_ps(iy1,jy1);
615 dz11 = _mm_sub_ps(iz1,jz1);
616 dx12 = _mm_sub_ps(ix1,jx2);
617 dy12 = _mm_sub_ps(iy1,jy2);
618 dz12 = _mm_sub_ps(iz1,jz2);
619 dx13 = _mm_sub_ps(ix1,jx3);
620 dy13 = _mm_sub_ps(iy1,jy3);
621 dz13 = _mm_sub_ps(iz1,jz3);
622 dx21 = _mm_sub_ps(ix2,jx1);
623 dy21 = _mm_sub_ps(iy2,jy1);
624 dz21 = _mm_sub_ps(iz2,jz1);
625 dx22 = _mm_sub_ps(ix2,jx2);
626 dy22 = _mm_sub_ps(iy2,jy2);
627 dz22 = _mm_sub_ps(iz2,jz2);
628 dx23 = _mm_sub_ps(ix2,jx3);
629 dy23 = _mm_sub_ps(iy2,jy3);
630 dz23 = _mm_sub_ps(iz2,jz3);
631 dx31 = _mm_sub_ps(ix3,jx1);
632 dy31 = _mm_sub_ps(iy3,jy1);
633 dz31 = _mm_sub_ps(iz3,jz1);
634 dx32 = _mm_sub_ps(ix3,jx2);
635 dy32 = _mm_sub_ps(iy3,jy2);
636 dz32 = _mm_sub_ps(iz3,jz2);
637 dx33 = _mm_sub_ps(ix3,jx3);
638 dy33 = _mm_sub_ps(iy3,jy3);
639 dz33 = _mm_sub_ps(iz3,jz3);
641 /* Calculate squared distance and things based on it */
642 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
643 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
644 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
645 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
646 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
647 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
648 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
649 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
650 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
651 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
653 rinv11 = gmx_mm_invsqrt_ps(rsq11);
654 rinv12 = gmx_mm_invsqrt_ps(rsq12);
655 rinv13 = gmx_mm_invsqrt_ps(rsq13);
656 rinv21 = gmx_mm_invsqrt_ps(rsq21);
657 rinv22 = gmx_mm_invsqrt_ps(rsq22);
658 rinv23 = gmx_mm_invsqrt_ps(rsq23);
659 rinv31 = gmx_mm_invsqrt_ps(rsq31);
660 rinv32 = gmx_mm_invsqrt_ps(rsq32);
661 rinv33 = gmx_mm_invsqrt_ps(rsq33);
663 rinvsq00 = gmx_mm_inv_ps(rsq00);
664 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
665 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
666 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
667 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
668 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
669 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
670 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
671 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
672 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
674 fjx0 = _mm_setzero_ps();
675 fjy0 = _mm_setzero_ps();
676 fjz0 = _mm_setzero_ps();
677 fjx1 = _mm_setzero_ps();
678 fjy1 = _mm_setzero_ps();
679 fjz1 = _mm_setzero_ps();
680 fjx2 = _mm_setzero_ps();
681 fjy2 = _mm_setzero_ps();
682 fjz2 = _mm_setzero_ps();
683 fjx3 = _mm_setzero_ps();
684 fjy3 = _mm_setzero_ps();
685 fjz3 = _mm_setzero_ps();
687 /**************************
688 * CALCULATE INTERACTIONS *
689 **************************/
691 /* LENNARD-JONES DISPERSION/REPULSION */
693 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
694 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
695 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
696 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
697 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
699 /* Update potential sum for this i atom from the interaction with this j atom. */
700 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
701 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
705 fscal = _mm_andnot_ps(dummy_mask,fscal);
707 /* Calculate temporary vectorial force */
708 tx = _mm_mul_ps(fscal,dx00);
709 ty = _mm_mul_ps(fscal,dy00);
710 tz = _mm_mul_ps(fscal,dz00);
712 /* Update vectorial force */
713 fix0 = _mm_add_ps(fix0,tx);
714 fiy0 = _mm_add_ps(fiy0,ty);
715 fiz0 = _mm_add_ps(fiz0,tz);
717 fjx0 = _mm_add_ps(fjx0,tx);
718 fjy0 = _mm_add_ps(fjy0,ty);
719 fjz0 = _mm_add_ps(fjz0,tz);
721 /**************************
722 * CALCULATE INTERACTIONS *
723 **************************/
725 /* COULOMB ELECTROSTATICS */
726 velec = _mm_mul_ps(qq11,rinv11);
727 felec = _mm_mul_ps(velec,rinvsq11);
729 /* Update potential sum for this i atom from the interaction with this j atom. */
730 velec = _mm_andnot_ps(dummy_mask,velec);
731 velecsum = _mm_add_ps(velecsum,velec);
735 fscal = _mm_andnot_ps(dummy_mask,fscal);
737 /* Calculate temporary vectorial force */
738 tx = _mm_mul_ps(fscal,dx11);
739 ty = _mm_mul_ps(fscal,dy11);
740 tz = _mm_mul_ps(fscal,dz11);
742 /* Update vectorial force */
743 fix1 = _mm_add_ps(fix1,tx);
744 fiy1 = _mm_add_ps(fiy1,ty);
745 fiz1 = _mm_add_ps(fiz1,tz);
747 fjx1 = _mm_add_ps(fjx1,tx);
748 fjy1 = _mm_add_ps(fjy1,ty);
749 fjz1 = _mm_add_ps(fjz1,tz);
751 /**************************
752 * CALCULATE INTERACTIONS *
753 **************************/
755 /* COULOMB ELECTROSTATICS */
756 velec = _mm_mul_ps(qq12,rinv12);
757 felec = _mm_mul_ps(velec,rinvsq12);
759 /* Update potential sum for this i atom from the interaction with this j atom. */
760 velec = _mm_andnot_ps(dummy_mask,velec);
761 velecsum = _mm_add_ps(velecsum,velec);
765 fscal = _mm_andnot_ps(dummy_mask,fscal);
767 /* Calculate temporary vectorial force */
768 tx = _mm_mul_ps(fscal,dx12);
769 ty = _mm_mul_ps(fscal,dy12);
770 tz = _mm_mul_ps(fscal,dz12);
772 /* Update vectorial force */
773 fix1 = _mm_add_ps(fix1,tx);
774 fiy1 = _mm_add_ps(fiy1,ty);
775 fiz1 = _mm_add_ps(fiz1,tz);
777 fjx2 = _mm_add_ps(fjx2,tx);
778 fjy2 = _mm_add_ps(fjy2,ty);
779 fjz2 = _mm_add_ps(fjz2,tz);
781 /**************************
782 * CALCULATE INTERACTIONS *
783 **************************/
785 /* COULOMB ELECTROSTATICS */
786 velec = _mm_mul_ps(qq13,rinv13);
787 felec = _mm_mul_ps(velec,rinvsq13);
789 /* Update potential sum for this i atom from the interaction with this j atom. */
790 velec = _mm_andnot_ps(dummy_mask,velec);
791 velecsum = _mm_add_ps(velecsum,velec);
795 fscal = _mm_andnot_ps(dummy_mask,fscal);
797 /* Calculate temporary vectorial force */
798 tx = _mm_mul_ps(fscal,dx13);
799 ty = _mm_mul_ps(fscal,dy13);
800 tz = _mm_mul_ps(fscal,dz13);
802 /* Update vectorial force */
803 fix1 = _mm_add_ps(fix1,tx);
804 fiy1 = _mm_add_ps(fiy1,ty);
805 fiz1 = _mm_add_ps(fiz1,tz);
807 fjx3 = _mm_add_ps(fjx3,tx);
808 fjy3 = _mm_add_ps(fjy3,ty);
809 fjz3 = _mm_add_ps(fjz3,tz);
811 /**************************
812 * CALCULATE INTERACTIONS *
813 **************************/
815 /* COULOMB ELECTROSTATICS */
816 velec = _mm_mul_ps(qq21,rinv21);
817 felec = _mm_mul_ps(velec,rinvsq21);
819 /* Update potential sum for this i atom from the interaction with this j atom. */
820 velec = _mm_andnot_ps(dummy_mask,velec);
821 velecsum = _mm_add_ps(velecsum,velec);
825 fscal = _mm_andnot_ps(dummy_mask,fscal);
827 /* Calculate temporary vectorial force */
828 tx = _mm_mul_ps(fscal,dx21);
829 ty = _mm_mul_ps(fscal,dy21);
830 tz = _mm_mul_ps(fscal,dz21);
832 /* Update vectorial force */
833 fix2 = _mm_add_ps(fix2,tx);
834 fiy2 = _mm_add_ps(fiy2,ty);
835 fiz2 = _mm_add_ps(fiz2,tz);
837 fjx1 = _mm_add_ps(fjx1,tx);
838 fjy1 = _mm_add_ps(fjy1,ty);
839 fjz1 = _mm_add_ps(fjz1,tz);
841 /**************************
842 * CALCULATE INTERACTIONS *
843 **************************/
845 /* COULOMB ELECTROSTATICS */
846 velec = _mm_mul_ps(qq22,rinv22);
847 felec = _mm_mul_ps(velec,rinvsq22);
849 /* Update potential sum for this i atom from the interaction with this j atom. */
850 velec = _mm_andnot_ps(dummy_mask,velec);
851 velecsum = _mm_add_ps(velecsum,velec);
855 fscal = _mm_andnot_ps(dummy_mask,fscal);
857 /* Calculate temporary vectorial force */
858 tx = _mm_mul_ps(fscal,dx22);
859 ty = _mm_mul_ps(fscal,dy22);
860 tz = _mm_mul_ps(fscal,dz22);
862 /* Update vectorial force */
863 fix2 = _mm_add_ps(fix2,tx);
864 fiy2 = _mm_add_ps(fiy2,ty);
865 fiz2 = _mm_add_ps(fiz2,tz);
867 fjx2 = _mm_add_ps(fjx2,tx);
868 fjy2 = _mm_add_ps(fjy2,ty);
869 fjz2 = _mm_add_ps(fjz2,tz);
871 /**************************
872 * CALCULATE INTERACTIONS *
873 **************************/
875 /* COULOMB ELECTROSTATICS */
876 velec = _mm_mul_ps(qq23,rinv23);
877 felec = _mm_mul_ps(velec,rinvsq23);
879 /* Update potential sum for this i atom from the interaction with this j atom. */
880 velec = _mm_andnot_ps(dummy_mask,velec);
881 velecsum = _mm_add_ps(velecsum,velec);
885 fscal = _mm_andnot_ps(dummy_mask,fscal);
887 /* Calculate temporary vectorial force */
888 tx = _mm_mul_ps(fscal,dx23);
889 ty = _mm_mul_ps(fscal,dy23);
890 tz = _mm_mul_ps(fscal,dz23);
892 /* Update vectorial force */
893 fix2 = _mm_add_ps(fix2,tx);
894 fiy2 = _mm_add_ps(fiy2,ty);
895 fiz2 = _mm_add_ps(fiz2,tz);
897 fjx3 = _mm_add_ps(fjx3,tx);
898 fjy3 = _mm_add_ps(fjy3,ty);
899 fjz3 = _mm_add_ps(fjz3,tz);
901 /**************************
902 * CALCULATE INTERACTIONS *
903 **************************/
905 /* COULOMB ELECTROSTATICS */
906 velec = _mm_mul_ps(qq31,rinv31);
907 felec = _mm_mul_ps(velec,rinvsq31);
909 /* Update potential sum for this i atom from the interaction with this j atom. */
910 velec = _mm_andnot_ps(dummy_mask,velec);
911 velecsum = _mm_add_ps(velecsum,velec);
915 fscal = _mm_andnot_ps(dummy_mask,fscal);
917 /* Calculate temporary vectorial force */
918 tx = _mm_mul_ps(fscal,dx31);
919 ty = _mm_mul_ps(fscal,dy31);
920 tz = _mm_mul_ps(fscal,dz31);
922 /* Update vectorial force */
923 fix3 = _mm_add_ps(fix3,tx);
924 fiy3 = _mm_add_ps(fiy3,ty);
925 fiz3 = _mm_add_ps(fiz3,tz);
927 fjx1 = _mm_add_ps(fjx1,tx);
928 fjy1 = _mm_add_ps(fjy1,ty);
929 fjz1 = _mm_add_ps(fjz1,tz);
931 /**************************
932 * CALCULATE INTERACTIONS *
933 **************************/
935 /* COULOMB ELECTROSTATICS */
936 velec = _mm_mul_ps(qq32,rinv32);
937 felec = _mm_mul_ps(velec,rinvsq32);
939 /* Update potential sum for this i atom from the interaction with this j atom. */
940 velec = _mm_andnot_ps(dummy_mask,velec);
941 velecsum = _mm_add_ps(velecsum,velec);
945 fscal = _mm_andnot_ps(dummy_mask,fscal);
947 /* Calculate temporary vectorial force */
948 tx = _mm_mul_ps(fscal,dx32);
949 ty = _mm_mul_ps(fscal,dy32);
950 tz = _mm_mul_ps(fscal,dz32);
952 /* Update vectorial force */
953 fix3 = _mm_add_ps(fix3,tx);
954 fiy3 = _mm_add_ps(fiy3,ty);
955 fiz3 = _mm_add_ps(fiz3,tz);
957 fjx2 = _mm_add_ps(fjx2,tx);
958 fjy2 = _mm_add_ps(fjy2,ty);
959 fjz2 = _mm_add_ps(fjz2,tz);
961 /**************************
962 * CALCULATE INTERACTIONS *
963 **************************/
965 /* COULOMB ELECTROSTATICS */
966 velec = _mm_mul_ps(qq33,rinv33);
967 felec = _mm_mul_ps(velec,rinvsq33);
969 /* Update potential sum for this i atom from the interaction with this j atom. */
970 velec = _mm_andnot_ps(dummy_mask,velec);
971 velecsum = _mm_add_ps(velecsum,velec);
975 fscal = _mm_andnot_ps(dummy_mask,fscal);
977 /* Calculate temporary vectorial force */
978 tx = _mm_mul_ps(fscal,dx33);
979 ty = _mm_mul_ps(fscal,dy33);
980 tz = _mm_mul_ps(fscal,dz33);
982 /* Update vectorial force */
983 fix3 = _mm_add_ps(fix3,tx);
984 fiy3 = _mm_add_ps(fiy3,ty);
985 fiz3 = _mm_add_ps(fiz3,tz);
987 fjx3 = _mm_add_ps(fjx3,tx);
988 fjy3 = _mm_add_ps(fjy3,ty);
989 fjz3 = _mm_add_ps(fjz3,tz);
991 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
992 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
993 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
994 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
996 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
997 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
998 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1000 /* Inner loop uses 287 flops */
1003 /* End of innermost loop */
1005 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1006 f+i_coord_offset,fshift+i_shift_offset);
1009 /* Update potential energies */
1010 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1011 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1013 /* Increment number of inner iterations */
1014 inneriter += j_index_end - j_index_start;
1016 /* Outer loop uses 26 flops */
1019 /* Increment number of outer iterations */
1022 /* Update outer/inner flops */
1024 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*287);
1027 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_sse4_1_single
1028 * Electrostatics interaction: Coulomb
1029 * VdW interaction: LennardJones
1030 * Geometry: Water4-Water4
1031 * Calculate force/pot: Force
1034 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_sse4_1_single
1035 (t_nblist * gmx_restrict nlist,
1036 rvec * gmx_restrict xx,
1037 rvec * gmx_restrict ff,
1038 t_forcerec * gmx_restrict fr,
1039 t_mdatoms * gmx_restrict mdatoms,
1040 nb_kernel_data_t * gmx_restrict kernel_data,
1041 t_nrnb * gmx_restrict nrnb)
1043 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1044 * just 0 for non-waters.
1045 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1046 * jnr indices corresponding to data put in the four positions in the SIMD register.
1048 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1049 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1050 int jnrA,jnrB,jnrC,jnrD;
1051 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1052 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1053 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1054 real rcutoff_scalar;
1055 real *shiftvec,*fshift,*x,*f;
1056 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1057 real scratch[4*DIM];
1058 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1060 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1062 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1064 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1066 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1067 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1068 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1069 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1070 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1071 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1072 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1073 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1074 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1075 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1076 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1077 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1078 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1079 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1080 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1081 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1082 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1083 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1084 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1085 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1088 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1091 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1092 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1093 __m128 dummy_mask,cutoff_mask;
1094 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1095 __m128 one = _mm_set1_ps(1.0);
1096 __m128 two = _mm_set1_ps(2.0);
1102 jindex = nlist->jindex;
1104 shiftidx = nlist->shift;
1106 shiftvec = fr->shift_vec[0];
1107 fshift = fr->fshift[0];
1108 facel = _mm_set1_ps(fr->epsfac);
1109 charge = mdatoms->chargeA;
1110 nvdwtype = fr->ntype;
1111 vdwparam = fr->nbfp;
1112 vdwtype = mdatoms->typeA;
1114 /* Setup water-specific parameters */
1115 inr = nlist->iinr[0];
1116 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1117 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1118 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1119 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1121 jq1 = _mm_set1_ps(charge[inr+1]);
1122 jq2 = _mm_set1_ps(charge[inr+2]);
1123 jq3 = _mm_set1_ps(charge[inr+3]);
1124 vdwjidx0A = 2*vdwtype[inr+0];
1125 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1126 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1127 qq11 = _mm_mul_ps(iq1,jq1);
1128 qq12 = _mm_mul_ps(iq1,jq2);
1129 qq13 = _mm_mul_ps(iq1,jq3);
1130 qq21 = _mm_mul_ps(iq2,jq1);
1131 qq22 = _mm_mul_ps(iq2,jq2);
1132 qq23 = _mm_mul_ps(iq2,jq3);
1133 qq31 = _mm_mul_ps(iq3,jq1);
1134 qq32 = _mm_mul_ps(iq3,jq2);
1135 qq33 = _mm_mul_ps(iq3,jq3);
1137 /* Avoid stupid compiler warnings */
1138 jnrA = jnrB = jnrC = jnrD = 0;
1139 j_coord_offsetA = 0;
1140 j_coord_offsetB = 0;
1141 j_coord_offsetC = 0;
1142 j_coord_offsetD = 0;
1147 for(iidx=0;iidx<4*DIM;iidx++)
1149 scratch[iidx] = 0.0;
1152 /* Start outer loop over neighborlists */
1153 for(iidx=0; iidx<nri; iidx++)
1155 /* Load shift vector for this list */
1156 i_shift_offset = DIM*shiftidx[iidx];
1158 /* Load limits for loop over neighbors */
1159 j_index_start = jindex[iidx];
1160 j_index_end = jindex[iidx+1];
1162 /* Get outer coordinate index */
1164 i_coord_offset = DIM*inr;
1166 /* Load i particle coords and add shift vector */
1167 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1168 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1170 fix0 = _mm_setzero_ps();
1171 fiy0 = _mm_setzero_ps();
1172 fiz0 = _mm_setzero_ps();
1173 fix1 = _mm_setzero_ps();
1174 fiy1 = _mm_setzero_ps();
1175 fiz1 = _mm_setzero_ps();
1176 fix2 = _mm_setzero_ps();
1177 fiy2 = _mm_setzero_ps();
1178 fiz2 = _mm_setzero_ps();
1179 fix3 = _mm_setzero_ps();
1180 fiy3 = _mm_setzero_ps();
1181 fiz3 = _mm_setzero_ps();
1183 /* Start inner kernel loop */
1184 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1187 /* Get j neighbor index, and coordinate index */
1189 jnrB = jjnr[jidx+1];
1190 jnrC = jjnr[jidx+2];
1191 jnrD = jjnr[jidx+3];
1192 j_coord_offsetA = DIM*jnrA;
1193 j_coord_offsetB = DIM*jnrB;
1194 j_coord_offsetC = DIM*jnrC;
1195 j_coord_offsetD = DIM*jnrD;
1197 /* load j atom coordinates */
1198 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1199 x+j_coord_offsetC,x+j_coord_offsetD,
1200 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1201 &jy2,&jz2,&jx3,&jy3,&jz3);
1203 /* Calculate displacement vector */
1204 dx00 = _mm_sub_ps(ix0,jx0);
1205 dy00 = _mm_sub_ps(iy0,jy0);
1206 dz00 = _mm_sub_ps(iz0,jz0);
1207 dx11 = _mm_sub_ps(ix1,jx1);
1208 dy11 = _mm_sub_ps(iy1,jy1);
1209 dz11 = _mm_sub_ps(iz1,jz1);
1210 dx12 = _mm_sub_ps(ix1,jx2);
1211 dy12 = _mm_sub_ps(iy1,jy2);
1212 dz12 = _mm_sub_ps(iz1,jz2);
1213 dx13 = _mm_sub_ps(ix1,jx3);
1214 dy13 = _mm_sub_ps(iy1,jy3);
1215 dz13 = _mm_sub_ps(iz1,jz3);
1216 dx21 = _mm_sub_ps(ix2,jx1);
1217 dy21 = _mm_sub_ps(iy2,jy1);
1218 dz21 = _mm_sub_ps(iz2,jz1);
1219 dx22 = _mm_sub_ps(ix2,jx2);
1220 dy22 = _mm_sub_ps(iy2,jy2);
1221 dz22 = _mm_sub_ps(iz2,jz2);
1222 dx23 = _mm_sub_ps(ix2,jx3);
1223 dy23 = _mm_sub_ps(iy2,jy3);
1224 dz23 = _mm_sub_ps(iz2,jz3);
1225 dx31 = _mm_sub_ps(ix3,jx1);
1226 dy31 = _mm_sub_ps(iy3,jy1);
1227 dz31 = _mm_sub_ps(iz3,jz1);
1228 dx32 = _mm_sub_ps(ix3,jx2);
1229 dy32 = _mm_sub_ps(iy3,jy2);
1230 dz32 = _mm_sub_ps(iz3,jz2);
1231 dx33 = _mm_sub_ps(ix3,jx3);
1232 dy33 = _mm_sub_ps(iy3,jy3);
1233 dz33 = _mm_sub_ps(iz3,jz3);
1235 /* Calculate squared distance and things based on it */
1236 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1237 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1238 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1239 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1240 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1241 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1242 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1243 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1244 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1245 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1247 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1248 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1249 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1250 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1251 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1252 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1253 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1254 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1255 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1257 rinvsq00 = gmx_mm_inv_ps(rsq00);
1258 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1259 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1260 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1261 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1262 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1263 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1264 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1265 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1266 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1268 fjx0 = _mm_setzero_ps();
1269 fjy0 = _mm_setzero_ps();
1270 fjz0 = _mm_setzero_ps();
1271 fjx1 = _mm_setzero_ps();
1272 fjy1 = _mm_setzero_ps();
1273 fjz1 = _mm_setzero_ps();
1274 fjx2 = _mm_setzero_ps();
1275 fjy2 = _mm_setzero_ps();
1276 fjz2 = _mm_setzero_ps();
1277 fjx3 = _mm_setzero_ps();
1278 fjy3 = _mm_setzero_ps();
1279 fjz3 = _mm_setzero_ps();
1281 /**************************
1282 * CALCULATE INTERACTIONS *
1283 **************************/
1285 /* LENNARD-JONES DISPERSION/REPULSION */
1287 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1288 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1292 /* Calculate temporary vectorial force */
1293 tx = _mm_mul_ps(fscal,dx00);
1294 ty = _mm_mul_ps(fscal,dy00);
1295 tz = _mm_mul_ps(fscal,dz00);
1297 /* Update vectorial force */
1298 fix0 = _mm_add_ps(fix0,tx);
1299 fiy0 = _mm_add_ps(fiy0,ty);
1300 fiz0 = _mm_add_ps(fiz0,tz);
1302 fjx0 = _mm_add_ps(fjx0,tx);
1303 fjy0 = _mm_add_ps(fjy0,ty);
1304 fjz0 = _mm_add_ps(fjz0,tz);
1306 /**************************
1307 * CALCULATE INTERACTIONS *
1308 **************************/
1310 /* COULOMB ELECTROSTATICS */
1311 velec = _mm_mul_ps(qq11,rinv11);
1312 felec = _mm_mul_ps(velec,rinvsq11);
1316 /* Calculate temporary vectorial force */
1317 tx = _mm_mul_ps(fscal,dx11);
1318 ty = _mm_mul_ps(fscal,dy11);
1319 tz = _mm_mul_ps(fscal,dz11);
1321 /* Update vectorial force */
1322 fix1 = _mm_add_ps(fix1,tx);
1323 fiy1 = _mm_add_ps(fiy1,ty);
1324 fiz1 = _mm_add_ps(fiz1,tz);
1326 fjx1 = _mm_add_ps(fjx1,tx);
1327 fjy1 = _mm_add_ps(fjy1,ty);
1328 fjz1 = _mm_add_ps(fjz1,tz);
1330 /**************************
1331 * CALCULATE INTERACTIONS *
1332 **************************/
1334 /* COULOMB ELECTROSTATICS */
1335 velec = _mm_mul_ps(qq12,rinv12);
1336 felec = _mm_mul_ps(velec,rinvsq12);
1340 /* Calculate temporary vectorial force */
1341 tx = _mm_mul_ps(fscal,dx12);
1342 ty = _mm_mul_ps(fscal,dy12);
1343 tz = _mm_mul_ps(fscal,dz12);
1345 /* Update vectorial force */
1346 fix1 = _mm_add_ps(fix1,tx);
1347 fiy1 = _mm_add_ps(fiy1,ty);
1348 fiz1 = _mm_add_ps(fiz1,tz);
1350 fjx2 = _mm_add_ps(fjx2,tx);
1351 fjy2 = _mm_add_ps(fjy2,ty);
1352 fjz2 = _mm_add_ps(fjz2,tz);
1354 /**************************
1355 * CALCULATE INTERACTIONS *
1356 **************************/
1358 /* COULOMB ELECTROSTATICS */
1359 velec = _mm_mul_ps(qq13,rinv13);
1360 felec = _mm_mul_ps(velec,rinvsq13);
1364 /* Calculate temporary vectorial force */
1365 tx = _mm_mul_ps(fscal,dx13);
1366 ty = _mm_mul_ps(fscal,dy13);
1367 tz = _mm_mul_ps(fscal,dz13);
1369 /* Update vectorial force */
1370 fix1 = _mm_add_ps(fix1,tx);
1371 fiy1 = _mm_add_ps(fiy1,ty);
1372 fiz1 = _mm_add_ps(fiz1,tz);
1374 fjx3 = _mm_add_ps(fjx3,tx);
1375 fjy3 = _mm_add_ps(fjy3,ty);
1376 fjz3 = _mm_add_ps(fjz3,tz);
1378 /**************************
1379 * CALCULATE INTERACTIONS *
1380 **************************/
1382 /* COULOMB ELECTROSTATICS */
1383 velec = _mm_mul_ps(qq21,rinv21);
1384 felec = _mm_mul_ps(velec,rinvsq21);
1388 /* Calculate temporary vectorial force */
1389 tx = _mm_mul_ps(fscal,dx21);
1390 ty = _mm_mul_ps(fscal,dy21);
1391 tz = _mm_mul_ps(fscal,dz21);
1393 /* Update vectorial force */
1394 fix2 = _mm_add_ps(fix2,tx);
1395 fiy2 = _mm_add_ps(fiy2,ty);
1396 fiz2 = _mm_add_ps(fiz2,tz);
1398 fjx1 = _mm_add_ps(fjx1,tx);
1399 fjy1 = _mm_add_ps(fjy1,ty);
1400 fjz1 = _mm_add_ps(fjz1,tz);
1402 /**************************
1403 * CALCULATE INTERACTIONS *
1404 **************************/
1406 /* COULOMB ELECTROSTATICS */
1407 velec = _mm_mul_ps(qq22,rinv22);
1408 felec = _mm_mul_ps(velec,rinvsq22);
1412 /* Calculate temporary vectorial force */
1413 tx = _mm_mul_ps(fscal,dx22);
1414 ty = _mm_mul_ps(fscal,dy22);
1415 tz = _mm_mul_ps(fscal,dz22);
1417 /* Update vectorial force */
1418 fix2 = _mm_add_ps(fix2,tx);
1419 fiy2 = _mm_add_ps(fiy2,ty);
1420 fiz2 = _mm_add_ps(fiz2,tz);
1422 fjx2 = _mm_add_ps(fjx2,tx);
1423 fjy2 = _mm_add_ps(fjy2,ty);
1424 fjz2 = _mm_add_ps(fjz2,tz);
1426 /**************************
1427 * CALCULATE INTERACTIONS *
1428 **************************/
1430 /* COULOMB ELECTROSTATICS */
1431 velec = _mm_mul_ps(qq23,rinv23);
1432 felec = _mm_mul_ps(velec,rinvsq23);
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 /* COULOMB ELECTROSTATICS */
1455 velec = _mm_mul_ps(qq31,rinv31);
1456 felec = _mm_mul_ps(velec,rinvsq31);
1460 /* Calculate temporary vectorial force */
1461 tx = _mm_mul_ps(fscal,dx31);
1462 ty = _mm_mul_ps(fscal,dy31);
1463 tz = _mm_mul_ps(fscal,dz31);
1465 /* Update vectorial force */
1466 fix3 = _mm_add_ps(fix3,tx);
1467 fiy3 = _mm_add_ps(fiy3,ty);
1468 fiz3 = _mm_add_ps(fiz3,tz);
1470 fjx1 = _mm_add_ps(fjx1,tx);
1471 fjy1 = _mm_add_ps(fjy1,ty);
1472 fjz1 = _mm_add_ps(fjz1,tz);
1474 /**************************
1475 * CALCULATE INTERACTIONS *
1476 **************************/
1478 /* COULOMB ELECTROSTATICS */
1479 velec = _mm_mul_ps(qq32,rinv32);
1480 felec = _mm_mul_ps(velec,rinvsq32);
1484 /* Calculate temporary vectorial force */
1485 tx = _mm_mul_ps(fscal,dx32);
1486 ty = _mm_mul_ps(fscal,dy32);
1487 tz = _mm_mul_ps(fscal,dz32);
1489 /* Update vectorial force */
1490 fix3 = _mm_add_ps(fix3,tx);
1491 fiy3 = _mm_add_ps(fiy3,ty);
1492 fiz3 = _mm_add_ps(fiz3,tz);
1494 fjx2 = _mm_add_ps(fjx2,tx);
1495 fjy2 = _mm_add_ps(fjy2,ty);
1496 fjz2 = _mm_add_ps(fjz2,tz);
1498 /**************************
1499 * CALCULATE INTERACTIONS *
1500 **************************/
1502 /* COULOMB ELECTROSTATICS */
1503 velec = _mm_mul_ps(qq33,rinv33);
1504 felec = _mm_mul_ps(velec,rinvsq33);
1508 /* Calculate temporary vectorial force */
1509 tx = _mm_mul_ps(fscal,dx33);
1510 ty = _mm_mul_ps(fscal,dy33);
1511 tz = _mm_mul_ps(fscal,dz33);
1513 /* Update vectorial force */
1514 fix3 = _mm_add_ps(fix3,tx);
1515 fiy3 = _mm_add_ps(fiy3,ty);
1516 fiz3 = _mm_add_ps(fiz3,tz);
1518 fjx3 = _mm_add_ps(fjx3,tx);
1519 fjy3 = _mm_add_ps(fjy3,ty);
1520 fjz3 = _mm_add_ps(fjz3,tz);
1522 fjptrA = f+j_coord_offsetA;
1523 fjptrB = f+j_coord_offsetB;
1524 fjptrC = f+j_coord_offsetC;
1525 fjptrD = f+j_coord_offsetD;
1527 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1528 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1529 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1531 /* Inner loop uses 273 flops */
1534 if(jidx<j_index_end)
1537 /* Get j neighbor index, and coordinate index */
1538 jnrlistA = jjnr[jidx];
1539 jnrlistB = jjnr[jidx+1];
1540 jnrlistC = jjnr[jidx+2];
1541 jnrlistD = jjnr[jidx+3];
1542 /* Sign of each element will be negative for non-real atoms.
1543 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1544 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1546 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1547 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1548 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1549 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1550 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1551 j_coord_offsetA = DIM*jnrA;
1552 j_coord_offsetB = DIM*jnrB;
1553 j_coord_offsetC = DIM*jnrC;
1554 j_coord_offsetD = DIM*jnrD;
1556 /* load j atom coordinates */
1557 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1558 x+j_coord_offsetC,x+j_coord_offsetD,
1559 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1560 &jy2,&jz2,&jx3,&jy3,&jz3);
1562 /* Calculate displacement vector */
1563 dx00 = _mm_sub_ps(ix0,jx0);
1564 dy00 = _mm_sub_ps(iy0,jy0);
1565 dz00 = _mm_sub_ps(iz0,jz0);
1566 dx11 = _mm_sub_ps(ix1,jx1);
1567 dy11 = _mm_sub_ps(iy1,jy1);
1568 dz11 = _mm_sub_ps(iz1,jz1);
1569 dx12 = _mm_sub_ps(ix1,jx2);
1570 dy12 = _mm_sub_ps(iy1,jy2);
1571 dz12 = _mm_sub_ps(iz1,jz2);
1572 dx13 = _mm_sub_ps(ix1,jx3);
1573 dy13 = _mm_sub_ps(iy1,jy3);
1574 dz13 = _mm_sub_ps(iz1,jz3);
1575 dx21 = _mm_sub_ps(ix2,jx1);
1576 dy21 = _mm_sub_ps(iy2,jy1);
1577 dz21 = _mm_sub_ps(iz2,jz1);
1578 dx22 = _mm_sub_ps(ix2,jx2);
1579 dy22 = _mm_sub_ps(iy2,jy2);
1580 dz22 = _mm_sub_ps(iz2,jz2);
1581 dx23 = _mm_sub_ps(ix2,jx3);
1582 dy23 = _mm_sub_ps(iy2,jy3);
1583 dz23 = _mm_sub_ps(iz2,jz3);
1584 dx31 = _mm_sub_ps(ix3,jx1);
1585 dy31 = _mm_sub_ps(iy3,jy1);
1586 dz31 = _mm_sub_ps(iz3,jz1);
1587 dx32 = _mm_sub_ps(ix3,jx2);
1588 dy32 = _mm_sub_ps(iy3,jy2);
1589 dz32 = _mm_sub_ps(iz3,jz2);
1590 dx33 = _mm_sub_ps(ix3,jx3);
1591 dy33 = _mm_sub_ps(iy3,jy3);
1592 dz33 = _mm_sub_ps(iz3,jz3);
1594 /* Calculate squared distance and things based on it */
1595 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1596 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1597 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1598 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1599 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1600 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1601 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1602 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1603 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1604 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1606 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1607 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1608 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1609 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1610 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1611 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1612 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1613 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1614 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1616 rinvsq00 = gmx_mm_inv_ps(rsq00);
1617 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1618 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1619 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1620 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1621 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1622 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1623 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1624 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1625 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1627 fjx0 = _mm_setzero_ps();
1628 fjy0 = _mm_setzero_ps();
1629 fjz0 = _mm_setzero_ps();
1630 fjx1 = _mm_setzero_ps();
1631 fjy1 = _mm_setzero_ps();
1632 fjz1 = _mm_setzero_ps();
1633 fjx2 = _mm_setzero_ps();
1634 fjy2 = _mm_setzero_ps();
1635 fjz2 = _mm_setzero_ps();
1636 fjx3 = _mm_setzero_ps();
1637 fjy3 = _mm_setzero_ps();
1638 fjz3 = _mm_setzero_ps();
1640 /**************************
1641 * CALCULATE INTERACTIONS *
1642 **************************/
1644 /* LENNARD-JONES DISPERSION/REPULSION */
1646 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1647 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1651 fscal = _mm_andnot_ps(dummy_mask,fscal);
1653 /* Calculate temporary vectorial force */
1654 tx = _mm_mul_ps(fscal,dx00);
1655 ty = _mm_mul_ps(fscal,dy00);
1656 tz = _mm_mul_ps(fscal,dz00);
1658 /* Update vectorial force */
1659 fix0 = _mm_add_ps(fix0,tx);
1660 fiy0 = _mm_add_ps(fiy0,ty);
1661 fiz0 = _mm_add_ps(fiz0,tz);
1663 fjx0 = _mm_add_ps(fjx0,tx);
1664 fjy0 = _mm_add_ps(fjy0,ty);
1665 fjz0 = _mm_add_ps(fjz0,tz);
1667 /**************************
1668 * CALCULATE INTERACTIONS *
1669 **************************/
1671 /* COULOMB ELECTROSTATICS */
1672 velec = _mm_mul_ps(qq11,rinv11);
1673 felec = _mm_mul_ps(velec,rinvsq11);
1677 fscal = _mm_andnot_ps(dummy_mask,fscal);
1679 /* Calculate temporary vectorial force */
1680 tx = _mm_mul_ps(fscal,dx11);
1681 ty = _mm_mul_ps(fscal,dy11);
1682 tz = _mm_mul_ps(fscal,dz11);
1684 /* Update vectorial force */
1685 fix1 = _mm_add_ps(fix1,tx);
1686 fiy1 = _mm_add_ps(fiy1,ty);
1687 fiz1 = _mm_add_ps(fiz1,tz);
1689 fjx1 = _mm_add_ps(fjx1,tx);
1690 fjy1 = _mm_add_ps(fjy1,ty);
1691 fjz1 = _mm_add_ps(fjz1,tz);
1693 /**************************
1694 * CALCULATE INTERACTIONS *
1695 **************************/
1697 /* COULOMB ELECTROSTATICS */
1698 velec = _mm_mul_ps(qq12,rinv12);
1699 felec = _mm_mul_ps(velec,rinvsq12);
1703 fscal = _mm_andnot_ps(dummy_mask,fscal);
1705 /* Calculate temporary vectorial force */
1706 tx = _mm_mul_ps(fscal,dx12);
1707 ty = _mm_mul_ps(fscal,dy12);
1708 tz = _mm_mul_ps(fscal,dz12);
1710 /* Update vectorial force */
1711 fix1 = _mm_add_ps(fix1,tx);
1712 fiy1 = _mm_add_ps(fiy1,ty);
1713 fiz1 = _mm_add_ps(fiz1,tz);
1715 fjx2 = _mm_add_ps(fjx2,tx);
1716 fjy2 = _mm_add_ps(fjy2,ty);
1717 fjz2 = _mm_add_ps(fjz2,tz);
1719 /**************************
1720 * CALCULATE INTERACTIONS *
1721 **************************/
1723 /* COULOMB ELECTROSTATICS */
1724 velec = _mm_mul_ps(qq13,rinv13);
1725 felec = _mm_mul_ps(velec,rinvsq13);
1729 fscal = _mm_andnot_ps(dummy_mask,fscal);
1731 /* Calculate temporary vectorial force */
1732 tx = _mm_mul_ps(fscal,dx13);
1733 ty = _mm_mul_ps(fscal,dy13);
1734 tz = _mm_mul_ps(fscal,dz13);
1736 /* Update vectorial force */
1737 fix1 = _mm_add_ps(fix1,tx);
1738 fiy1 = _mm_add_ps(fiy1,ty);
1739 fiz1 = _mm_add_ps(fiz1,tz);
1741 fjx3 = _mm_add_ps(fjx3,tx);
1742 fjy3 = _mm_add_ps(fjy3,ty);
1743 fjz3 = _mm_add_ps(fjz3,tz);
1745 /**************************
1746 * CALCULATE INTERACTIONS *
1747 **************************/
1749 /* COULOMB ELECTROSTATICS */
1750 velec = _mm_mul_ps(qq21,rinv21);
1751 felec = _mm_mul_ps(velec,rinvsq21);
1755 fscal = _mm_andnot_ps(dummy_mask,fscal);
1757 /* Calculate temporary vectorial force */
1758 tx = _mm_mul_ps(fscal,dx21);
1759 ty = _mm_mul_ps(fscal,dy21);
1760 tz = _mm_mul_ps(fscal,dz21);
1762 /* Update vectorial force */
1763 fix2 = _mm_add_ps(fix2,tx);
1764 fiy2 = _mm_add_ps(fiy2,ty);
1765 fiz2 = _mm_add_ps(fiz2,tz);
1767 fjx1 = _mm_add_ps(fjx1,tx);
1768 fjy1 = _mm_add_ps(fjy1,ty);
1769 fjz1 = _mm_add_ps(fjz1,tz);
1771 /**************************
1772 * CALCULATE INTERACTIONS *
1773 **************************/
1775 /* COULOMB ELECTROSTATICS */
1776 velec = _mm_mul_ps(qq22,rinv22);
1777 felec = _mm_mul_ps(velec,rinvsq22);
1781 fscal = _mm_andnot_ps(dummy_mask,fscal);
1783 /* Calculate temporary vectorial force */
1784 tx = _mm_mul_ps(fscal,dx22);
1785 ty = _mm_mul_ps(fscal,dy22);
1786 tz = _mm_mul_ps(fscal,dz22);
1788 /* Update vectorial force */
1789 fix2 = _mm_add_ps(fix2,tx);
1790 fiy2 = _mm_add_ps(fiy2,ty);
1791 fiz2 = _mm_add_ps(fiz2,tz);
1793 fjx2 = _mm_add_ps(fjx2,tx);
1794 fjy2 = _mm_add_ps(fjy2,ty);
1795 fjz2 = _mm_add_ps(fjz2,tz);
1797 /**************************
1798 * CALCULATE INTERACTIONS *
1799 **************************/
1801 /* COULOMB ELECTROSTATICS */
1802 velec = _mm_mul_ps(qq23,rinv23);
1803 felec = _mm_mul_ps(velec,rinvsq23);
1807 fscal = _mm_andnot_ps(dummy_mask,fscal);
1809 /* Calculate temporary vectorial force */
1810 tx = _mm_mul_ps(fscal,dx23);
1811 ty = _mm_mul_ps(fscal,dy23);
1812 tz = _mm_mul_ps(fscal,dz23);
1814 /* Update vectorial force */
1815 fix2 = _mm_add_ps(fix2,tx);
1816 fiy2 = _mm_add_ps(fiy2,ty);
1817 fiz2 = _mm_add_ps(fiz2,tz);
1819 fjx3 = _mm_add_ps(fjx3,tx);
1820 fjy3 = _mm_add_ps(fjy3,ty);
1821 fjz3 = _mm_add_ps(fjz3,tz);
1823 /**************************
1824 * CALCULATE INTERACTIONS *
1825 **************************/
1827 /* COULOMB ELECTROSTATICS */
1828 velec = _mm_mul_ps(qq31,rinv31);
1829 felec = _mm_mul_ps(velec,rinvsq31);
1833 fscal = _mm_andnot_ps(dummy_mask,fscal);
1835 /* Calculate temporary vectorial force */
1836 tx = _mm_mul_ps(fscal,dx31);
1837 ty = _mm_mul_ps(fscal,dy31);
1838 tz = _mm_mul_ps(fscal,dz31);
1840 /* Update vectorial force */
1841 fix3 = _mm_add_ps(fix3,tx);
1842 fiy3 = _mm_add_ps(fiy3,ty);
1843 fiz3 = _mm_add_ps(fiz3,tz);
1845 fjx1 = _mm_add_ps(fjx1,tx);
1846 fjy1 = _mm_add_ps(fjy1,ty);
1847 fjz1 = _mm_add_ps(fjz1,tz);
1849 /**************************
1850 * CALCULATE INTERACTIONS *
1851 **************************/
1853 /* COULOMB ELECTROSTATICS */
1854 velec = _mm_mul_ps(qq32,rinv32);
1855 felec = _mm_mul_ps(velec,rinvsq32);
1859 fscal = _mm_andnot_ps(dummy_mask,fscal);
1861 /* Calculate temporary vectorial force */
1862 tx = _mm_mul_ps(fscal,dx32);
1863 ty = _mm_mul_ps(fscal,dy32);
1864 tz = _mm_mul_ps(fscal,dz32);
1866 /* Update vectorial force */
1867 fix3 = _mm_add_ps(fix3,tx);
1868 fiy3 = _mm_add_ps(fiy3,ty);
1869 fiz3 = _mm_add_ps(fiz3,tz);
1871 fjx2 = _mm_add_ps(fjx2,tx);
1872 fjy2 = _mm_add_ps(fjy2,ty);
1873 fjz2 = _mm_add_ps(fjz2,tz);
1875 /**************************
1876 * CALCULATE INTERACTIONS *
1877 **************************/
1879 /* COULOMB ELECTROSTATICS */
1880 velec = _mm_mul_ps(qq33,rinv33);
1881 felec = _mm_mul_ps(velec,rinvsq33);
1885 fscal = _mm_andnot_ps(dummy_mask,fscal);
1887 /* Calculate temporary vectorial force */
1888 tx = _mm_mul_ps(fscal,dx33);
1889 ty = _mm_mul_ps(fscal,dy33);
1890 tz = _mm_mul_ps(fscal,dz33);
1892 /* Update vectorial force */
1893 fix3 = _mm_add_ps(fix3,tx);
1894 fiy3 = _mm_add_ps(fiy3,ty);
1895 fiz3 = _mm_add_ps(fiz3,tz);
1897 fjx3 = _mm_add_ps(fjx3,tx);
1898 fjy3 = _mm_add_ps(fjy3,ty);
1899 fjz3 = _mm_add_ps(fjz3,tz);
1901 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1902 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1903 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1904 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1906 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1907 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1908 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1910 /* Inner loop uses 273 flops */
1913 /* End of innermost loop */
1915 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1916 f+i_coord_offset,fshift+i_shift_offset);
1918 /* Increment number of inner iterations */
1919 inneriter += j_index_end - j_index_start;
1921 /* Outer loop uses 24 flops */
1924 /* Increment number of outer iterations */
1927 /* Update outer/inner flops */
1929 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*273);