2 * Note: this file was generated by the Gromacs avx_128_fma_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_avx_128_fma_single.h"
34 #include "kernelutil_x86_avx_128_fma_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_avx_128_fma_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_avx_128_fma_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
77 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
78 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
79 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_msub_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 /* Update vectorial force */
316 fix0 = _mm_macc_ps(dx00,fscal,fix0);
317 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
318 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
320 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
321 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
322 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
324 /**************************
325 * CALCULATE INTERACTIONS *
326 **************************/
328 /* REACTION-FIELD ELECTROSTATICS */
329 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
330 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
332 /* Update potential sum for this i atom from the interaction with this j atom. */
333 velecsum = _mm_add_ps(velecsum,velec);
337 /* Update vectorial force */
338 fix1 = _mm_macc_ps(dx11,fscal,fix1);
339 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
340 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
342 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
343 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
344 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
346 /**************************
347 * CALCULATE INTERACTIONS *
348 **************************/
350 /* REACTION-FIELD ELECTROSTATICS */
351 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
352 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
354 /* Update potential sum for this i atom from the interaction with this j atom. */
355 velecsum = _mm_add_ps(velecsum,velec);
359 /* Update vectorial force */
360 fix1 = _mm_macc_ps(dx12,fscal,fix1);
361 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
362 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
364 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
365 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
366 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
368 /**************************
369 * CALCULATE INTERACTIONS *
370 **************************/
372 /* REACTION-FIELD ELECTROSTATICS */
373 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
374 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
376 /* Update potential sum for this i atom from the interaction with this j atom. */
377 velecsum = _mm_add_ps(velecsum,velec);
381 /* Update vectorial force */
382 fix1 = _mm_macc_ps(dx13,fscal,fix1);
383 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
384 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
386 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
387 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
388 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
390 /**************************
391 * CALCULATE INTERACTIONS *
392 **************************/
394 /* REACTION-FIELD ELECTROSTATICS */
395 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
396 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
398 /* Update potential sum for this i atom from the interaction with this j atom. */
399 velecsum = _mm_add_ps(velecsum,velec);
403 /* Update vectorial force */
404 fix2 = _mm_macc_ps(dx21,fscal,fix2);
405 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
406 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
408 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
409 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
410 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
412 /**************************
413 * CALCULATE INTERACTIONS *
414 **************************/
416 /* REACTION-FIELD ELECTROSTATICS */
417 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
418 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
420 /* Update potential sum for this i atom from the interaction with this j atom. */
421 velecsum = _mm_add_ps(velecsum,velec);
425 /* Update vectorial force */
426 fix2 = _mm_macc_ps(dx22,fscal,fix2);
427 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
428 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
430 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
431 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
432 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
434 /**************************
435 * CALCULATE INTERACTIONS *
436 **************************/
438 /* REACTION-FIELD ELECTROSTATICS */
439 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
440 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
442 /* Update potential sum for this i atom from the interaction with this j atom. */
443 velecsum = _mm_add_ps(velecsum,velec);
447 /* Update vectorial force */
448 fix2 = _mm_macc_ps(dx23,fscal,fix2);
449 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
450 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
452 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
453 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
454 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
456 /**************************
457 * CALCULATE INTERACTIONS *
458 **************************/
460 /* REACTION-FIELD ELECTROSTATICS */
461 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
462 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
464 /* Update potential sum for this i atom from the interaction with this j atom. */
465 velecsum = _mm_add_ps(velecsum,velec);
469 /* Update vectorial force */
470 fix3 = _mm_macc_ps(dx31,fscal,fix3);
471 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
472 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
474 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
475 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
476 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
478 /**************************
479 * CALCULATE INTERACTIONS *
480 **************************/
482 /* REACTION-FIELD ELECTROSTATICS */
483 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
484 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
486 /* Update potential sum for this i atom from the interaction with this j atom. */
487 velecsum = _mm_add_ps(velecsum,velec);
491 /* Update vectorial force */
492 fix3 = _mm_macc_ps(dx32,fscal,fix3);
493 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
494 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
496 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
497 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
498 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
500 /**************************
501 * CALCULATE INTERACTIONS *
502 **************************/
504 /* REACTION-FIELD ELECTROSTATICS */
505 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
506 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
508 /* Update potential sum for this i atom from the interaction with this j atom. */
509 velecsum = _mm_add_ps(velecsum,velec);
513 /* Update vectorial force */
514 fix3 = _mm_macc_ps(dx33,fscal,fix3);
515 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
516 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
518 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
519 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
520 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
522 fjptrA = f+j_coord_offsetA;
523 fjptrB = f+j_coord_offsetB;
524 fjptrC = f+j_coord_offsetC;
525 fjptrD = f+j_coord_offsetD;
527 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
528 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
529 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
531 /* Inner loop uses 353 flops */
537 /* Get j neighbor index, and coordinate index */
538 jnrlistA = jjnr[jidx];
539 jnrlistB = jjnr[jidx+1];
540 jnrlistC = jjnr[jidx+2];
541 jnrlistD = jjnr[jidx+3];
542 /* Sign of each element will be negative for non-real atoms.
543 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
544 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
546 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
547 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
548 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
549 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
550 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
551 j_coord_offsetA = DIM*jnrA;
552 j_coord_offsetB = DIM*jnrB;
553 j_coord_offsetC = DIM*jnrC;
554 j_coord_offsetD = DIM*jnrD;
556 /* load j atom coordinates */
557 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
558 x+j_coord_offsetC,x+j_coord_offsetD,
559 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
560 &jy2,&jz2,&jx3,&jy3,&jz3);
562 /* Calculate displacement vector */
563 dx00 = _mm_sub_ps(ix0,jx0);
564 dy00 = _mm_sub_ps(iy0,jy0);
565 dz00 = _mm_sub_ps(iz0,jz0);
566 dx11 = _mm_sub_ps(ix1,jx1);
567 dy11 = _mm_sub_ps(iy1,jy1);
568 dz11 = _mm_sub_ps(iz1,jz1);
569 dx12 = _mm_sub_ps(ix1,jx2);
570 dy12 = _mm_sub_ps(iy1,jy2);
571 dz12 = _mm_sub_ps(iz1,jz2);
572 dx13 = _mm_sub_ps(ix1,jx3);
573 dy13 = _mm_sub_ps(iy1,jy3);
574 dz13 = _mm_sub_ps(iz1,jz3);
575 dx21 = _mm_sub_ps(ix2,jx1);
576 dy21 = _mm_sub_ps(iy2,jy1);
577 dz21 = _mm_sub_ps(iz2,jz1);
578 dx22 = _mm_sub_ps(ix2,jx2);
579 dy22 = _mm_sub_ps(iy2,jy2);
580 dz22 = _mm_sub_ps(iz2,jz2);
581 dx23 = _mm_sub_ps(ix2,jx3);
582 dy23 = _mm_sub_ps(iy2,jy3);
583 dz23 = _mm_sub_ps(iz2,jz3);
584 dx31 = _mm_sub_ps(ix3,jx1);
585 dy31 = _mm_sub_ps(iy3,jy1);
586 dz31 = _mm_sub_ps(iz3,jz1);
587 dx32 = _mm_sub_ps(ix3,jx2);
588 dy32 = _mm_sub_ps(iy3,jy2);
589 dz32 = _mm_sub_ps(iz3,jz2);
590 dx33 = _mm_sub_ps(ix3,jx3);
591 dy33 = _mm_sub_ps(iy3,jy3);
592 dz33 = _mm_sub_ps(iz3,jz3);
594 /* Calculate squared distance and things based on it */
595 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
596 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
597 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
598 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
599 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
600 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
601 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
602 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
603 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
604 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
606 rinv11 = gmx_mm_invsqrt_ps(rsq11);
607 rinv12 = gmx_mm_invsqrt_ps(rsq12);
608 rinv13 = gmx_mm_invsqrt_ps(rsq13);
609 rinv21 = gmx_mm_invsqrt_ps(rsq21);
610 rinv22 = gmx_mm_invsqrt_ps(rsq22);
611 rinv23 = gmx_mm_invsqrt_ps(rsq23);
612 rinv31 = gmx_mm_invsqrt_ps(rsq31);
613 rinv32 = gmx_mm_invsqrt_ps(rsq32);
614 rinv33 = gmx_mm_invsqrt_ps(rsq33);
616 rinvsq00 = gmx_mm_inv_ps(rsq00);
617 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
618 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
619 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
620 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
621 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
622 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
623 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
624 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
625 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
627 fjx0 = _mm_setzero_ps();
628 fjy0 = _mm_setzero_ps();
629 fjz0 = _mm_setzero_ps();
630 fjx1 = _mm_setzero_ps();
631 fjy1 = _mm_setzero_ps();
632 fjz1 = _mm_setzero_ps();
633 fjx2 = _mm_setzero_ps();
634 fjy2 = _mm_setzero_ps();
635 fjz2 = _mm_setzero_ps();
636 fjx3 = _mm_setzero_ps();
637 fjy3 = _mm_setzero_ps();
638 fjz3 = _mm_setzero_ps();
640 /**************************
641 * CALCULATE INTERACTIONS *
642 **************************/
644 /* LENNARD-JONES DISPERSION/REPULSION */
646 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
647 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
648 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
649 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
650 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
652 /* Update potential sum for this i atom from the interaction with this j atom. */
653 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
654 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
658 fscal = _mm_andnot_ps(dummy_mask,fscal);
660 /* Update vectorial force */
661 fix0 = _mm_macc_ps(dx00,fscal,fix0);
662 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
663 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
665 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
666 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
667 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
669 /**************************
670 * CALCULATE INTERACTIONS *
671 **************************/
673 /* REACTION-FIELD ELECTROSTATICS */
674 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
675 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
677 /* Update potential sum for this i atom from the interaction with this j atom. */
678 velec = _mm_andnot_ps(dummy_mask,velec);
679 velecsum = _mm_add_ps(velecsum,velec);
683 fscal = _mm_andnot_ps(dummy_mask,fscal);
685 /* Update vectorial force */
686 fix1 = _mm_macc_ps(dx11,fscal,fix1);
687 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
688 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
690 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
691 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
692 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
694 /**************************
695 * CALCULATE INTERACTIONS *
696 **************************/
698 /* REACTION-FIELD ELECTROSTATICS */
699 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
700 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
702 /* Update potential sum for this i atom from the interaction with this j atom. */
703 velec = _mm_andnot_ps(dummy_mask,velec);
704 velecsum = _mm_add_ps(velecsum,velec);
708 fscal = _mm_andnot_ps(dummy_mask,fscal);
710 /* Update vectorial force */
711 fix1 = _mm_macc_ps(dx12,fscal,fix1);
712 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
713 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
715 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
716 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
717 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
719 /**************************
720 * CALCULATE INTERACTIONS *
721 **************************/
723 /* REACTION-FIELD ELECTROSTATICS */
724 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
725 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
727 /* Update potential sum for this i atom from the interaction with this j atom. */
728 velec = _mm_andnot_ps(dummy_mask,velec);
729 velecsum = _mm_add_ps(velecsum,velec);
733 fscal = _mm_andnot_ps(dummy_mask,fscal);
735 /* Update vectorial force */
736 fix1 = _mm_macc_ps(dx13,fscal,fix1);
737 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
738 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
740 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
741 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
742 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
744 /**************************
745 * CALCULATE INTERACTIONS *
746 **************************/
748 /* REACTION-FIELD ELECTROSTATICS */
749 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
750 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
752 /* Update potential sum for this i atom from the interaction with this j atom. */
753 velec = _mm_andnot_ps(dummy_mask,velec);
754 velecsum = _mm_add_ps(velecsum,velec);
758 fscal = _mm_andnot_ps(dummy_mask,fscal);
760 /* Update vectorial force */
761 fix2 = _mm_macc_ps(dx21,fscal,fix2);
762 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
763 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
765 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
766 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
767 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
769 /**************************
770 * CALCULATE INTERACTIONS *
771 **************************/
773 /* REACTION-FIELD ELECTROSTATICS */
774 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
775 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
777 /* Update potential sum for this i atom from the interaction with this j atom. */
778 velec = _mm_andnot_ps(dummy_mask,velec);
779 velecsum = _mm_add_ps(velecsum,velec);
783 fscal = _mm_andnot_ps(dummy_mask,fscal);
785 /* Update vectorial force */
786 fix2 = _mm_macc_ps(dx22,fscal,fix2);
787 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
788 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
790 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
791 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
792 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
794 /**************************
795 * CALCULATE INTERACTIONS *
796 **************************/
798 /* REACTION-FIELD ELECTROSTATICS */
799 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
800 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
802 /* Update potential sum for this i atom from the interaction with this j atom. */
803 velec = _mm_andnot_ps(dummy_mask,velec);
804 velecsum = _mm_add_ps(velecsum,velec);
808 fscal = _mm_andnot_ps(dummy_mask,fscal);
810 /* Update vectorial force */
811 fix2 = _mm_macc_ps(dx23,fscal,fix2);
812 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
813 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
815 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
816 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
817 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
819 /**************************
820 * CALCULATE INTERACTIONS *
821 **************************/
823 /* REACTION-FIELD ELECTROSTATICS */
824 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
825 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
827 /* Update potential sum for this i atom from the interaction with this j atom. */
828 velec = _mm_andnot_ps(dummy_mask,velec);
829 velecsum = _mm_add_ps(velecsum,velec);
833 fscal = _mm_andnot_ps(dummy_mask,fscal);
835 /* Update vectorial force */
836 fix3 = _mm_macc_ps(dx31,fscal,fix3);
837 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
838 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
840 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
841 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
842 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
844 /**************************
845 * CALCULATE INTERACTIONS *
846 **************************/
848 /* REACTION-FIELD ELECTROSTATICS */
849 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
850 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,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 /* Update vectorial force */
861 fix3 = _mm_macc_ps(dx32,fscal,fix3);
862 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
863 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
865 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
866 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
867 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
869 /**************************
870 * CALCULATE INTERACTIONS *
871 **************************/
873 /* REACTION-FIELD ELECTROSTATICS */
874 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
875 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
877 /* Update potential sum for this i atom from the interaction with this j atom. */
878 velec = _mm_andnot_ps(dummy_mask,velec);
879 velecsum = _mm_add_ps(velecsum,velec);
883 fscal = _mm_andnot_ps(dummy_mask,fscal);
885 /* Update vectorial force */
886 fix3 = _mm_macc_ps(dx33,fscal,fix3);
887 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
888 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
890 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
891 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
892 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
894 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
895 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
896 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
897 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
899 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
900 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
901 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
903 /* Inner loop uses 353 flops */
906 /* End of innermost loop */
908 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
909 f+i_coord_offset,fshift+i_shift_offset);
912 /* Update potential energies */
913 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
914 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
916 /* Increment number of inner iterations */
917 inneriter += j_index_end - j_index_start;
919 /* Outer loop uses 26 flops */
922 /* Increment number of outer iterations */
925 /* Update outer/inner flops */
927 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*353);
930 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_avx_128_fma_single
931 * Electrostatics interaction: ReactionField
932 * VdW interaction: LennardJones
933 * Geometry: Water4-Water4
934 * Calculate force/pot: Force
937 nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_avx_128_fma_single
938 (t_nblist * gmx_restrict nlist,
939 rvec * gmx_restrict xx,
940 rvec * gmx_restrict ff,
941 t_forcerec * gmx_restrict fr,
942 t_mdatoms * gmx_restrict mdatoms,
943 nb_kernel_data_t * gmx_restrict kernel_data,
944 t_nrnb * gmx_restrict nrnb)
946 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
947 * just 0 for non-waters.
948 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
949 * jnr indices corresponding to data put in the four positions in the SIMD register.
951 int i_shift_offset,i_coord_offset,outeriter,inneriter;
952 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
953 int jnrA,jnrB,jnrC,jnrD;
954 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
955 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
956 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
958 real *shiftvec,*fshift,*x,*f;
959 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
961 __m128 fscal,rcutoff,rcutoff2,jidxall;
963 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
965 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
967 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
969 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
970 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
971 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
972 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
973 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
974 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
975 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
976 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
977 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
978 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
979 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
980 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
981 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
982 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
983 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
984 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
985 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
986 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
987 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
988 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
991 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
994 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
995 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
996 __m128 dummy_mask,cutoff_mask;
997 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
998 __m128 one = _mm_set1_ps(1.0);
999 __m128 two = _mm_set1_ps(2.0);
1005 jindex = nlist->jindex;
1007 shiftidx = nlist->shift;
1009 shiftvec = fr->shift_vec[0];
1010 fshift = fr->fshift[0];
1011 facel = _mm_set1_ps(fr->epsfac);
1012 charge = mdatoms->chargeA;
1013 krf = _mm_set1_ps(fr->ic->k_rf);
1014 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1015 crf = _mm_set1_ps(fr->ic->c_rf);
1016 nvdwtype = fr->ntype;
1017 vdwparam = fr->nbfp;
1018 vdwtype = mdatoms->typeA;
1020 /* Setup water-specific parameters */
1021 inr = nlist->iinr[0];
1022 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1023 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1024 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1025 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1027 jq1 = _mm_set1_ps(charge[inr+1]);
1028 jq2 = _mm_set1_ps(charge[inr+2]);
1029 jq3 = _mm_set1_ps(charge[inr+3]);
1030 vdwjidx0A = 2*vdwtype[inr+0];
1031 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1032 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1033 qq11 = _mm_mul_ps(iq1,jq1);
1034 qq12 = _mm_mul_ps(iq1,jq2);
1035 qq13 = _mm_mul_ps(iq1,jq3);
1036 qq21 = _mm_mul_ps(iq2,jq1);
1037 qq22 = _mm_mul_ps(iq2,jq2);
1038 qq23 = _mm_mul_ps(iq2,jq3);
1039 qq31 = _mm_mul_ps(iq3,jq1);
1040 qq32 = _mm_mul_ps(iq3,jq2);
1041 qq33 = _mm_mul_ps(iq3,jq3);
1043 /* Avoid stupid compiler warnings */
1044 jnrA = jnrB = jnrC = jnrD = 0;
1045 j_coord_offsetA = 0;
1046 j_coord_offsetB = 0;
1047 j_coord_offsetC = 0;
1048 j_coord_offsetD = 0;
1053 for(iidx=0;iidx<4*DIM;iidx++)
1055 scratch[iidx] = 0.0;
1058 /* Start outer loop over neighborlists */
1059 for(iidx=0; iidx<nri; iidx++)
1061 /* Load shift vector for this list */
1062 i_shift_offset = DIM*shiftidx[iidx];
1064 /* Load limits for loop over neighbors */
1065 j_index_start = jindex[iidx];
1066 j_index_end = jindex[iidx+1];
1068 /* Get outer coordinate index */
1070 i_coord_offset = DIM*inr;
1072 /* Load i particle coords and add shift vector */
1073 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1074 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1076 fix0 = _mm_setzero_ps();
1077 fiy0 = _mm_setzero_ps();
1078 fiz0 = _mm_setzero_ps();
1079 fix1 = _mm_setzero_ps();
1080 fiy1 = _mm_setzero_ps();
1081 fiz1 = _mm_setzero_ps();
1082 fix2 = _mm_setzero_ps();
1083 fiy2 = _mm_setzero_ps();
1084 fiz2 = _mm_setzero_ps();
1085 fix3 = _mm_setzero_ps();
1086 fiy3 = _mm_setzero_ps();
1087 fiz3 = _mm_setzero_ps();
1089 /* Start inner kernel loop */
1090 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1093 /* Get j neighbor index, and coordinate index */
1095 jnrB = jjnr[jidx+1];
1096 jnrC = jjnr[jidx+2];
1097 jnrD = jjnr[jidx+3];
1098 j_coord_offsetA = DIM*jnrA;
1099 j_coord_offsetB = DIM*jnrB;
1100 j_coord_offsetC = DIM*jnrC;
1101 j_coord_offsetD = DIM*jnrD;
1103 /* load j atom coordinates */
1104 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1105 x+j_coord_offsetC,x+j_coord_offsetD,
1106 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1107 &jy2,&jz2,&jx3,&jy3,&jz3);
1109 /* Calculate displacement vector */
1110 dx00 = _mm_sub_ps(ix0,jx0);
1111 dy00 = _mm_sub_ps(iy0,jy0);
1112 dz00 = _mm_sub_ps(iz0,jz0);
1113 dx11 = _mm_sub_ps(ix1,jx1);
1114 dy11 = _mm_sub_ps(iy1,jy1);
1115 dz11 = _mm_sub_ps(iz1,jz1);
1116 dx12 = _mm_sub_ps(ix1,jx2);
1117 dy12 = _mm_sub_ps(iy1,jy2);
1118 dz12 = _mm_sub_ps(iz1,jz2);
1119 dx13 = _mm_sub_ps(ix1,jx3);
1120 dy13 = _mm_sub_ps(iy1,jy3);
1121 dz13 = _mm_sub_ps(iz1,jz3);
1122 dx21 = _mm_sub_ps(ix2,jx1);
1123 dy21 = _mm_sub_ps(iy2,jy1);
1124 dz21 = _mm_sub_ps(iz2,jz1);
1125 dx22 = _mm_sub_ps(ix2,jx2);
1126 dy22 = _mm_sub_ps(iy2,jy2);
1127 dz22 = _mm_sub_ps(iz2,jz2);
1128 dx23 = _mm_sub_ps(ix2,jx3);
1129 dy23 = _mm_sub_ps(iy2,jy3);
1130 dz23 = _mm_sub_ps(iz2,jz3);
1131 dx31 = _mm_sub_ps(ix3,jx1);
1132 dy31 = _mm_sub_ps(iy3,jy1);
1133 dz31 = _mm_sub_ps(iz3,jz1);
1134 dx32 = _mm_sub_ps(ix3,jx2);
1135 dy32 = _mm_sub_ps(iy3,jy2);
1136 dz32 = _mm_sub_ps(iz3,jz2);
1137 dx33 = _mm_sub_ps(ix3,jx3);
1138 dy33 = _mm_sub_ps(iy3,jy3);
1139 dz33 = _mm_sub_ps(iz3,jz3);
1141 /* Calculate squared distance and things based on it */
1142 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1143 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1144 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1145 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1146 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1147 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1148 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1149 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1150 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1151 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1153 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1154 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1155 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1156 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1157 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1158 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1159 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1160 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1161 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1163 rinvsq00 = gmx_mm_inv_ps(rsq00);
1164 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1165 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1166 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1167 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1168 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1169 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1170 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1171 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1172 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1174 fjx0 = _mm_setzero_ps();
1175 fjy0 = _mm_setzero_ps();
1176 fjz0 = _mm_setzero_ps();
1177 fjx1 = _mm_setzero_ps();
1178 fjy1 = _mm_setzero_ps();
1179 fjz1 = _mm_setzero_ps();
1180 fjx2 = _mm_setzero_ps();
1181 fjy2 = _mm_setzero_ps();
1182 fjz2 = _mm_setzero_ps();
1183 fjx3 = _mm_setzero_ps();
1184 fjy3 = _mm_setzero_ps();
1185 fjz3 = _mm_setzero_ps();
1187 /**************************
1188 * CALCULATE INTERACTIONS *
1189 **************************/
1191 /* LENNARD-JONES DISPERSION/REPULSION */
1193 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1194 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1198 /* Update vectorial force */
1199 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1200 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1201 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1203 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1204 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1205 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1207 /**************************
1208 * CALCULATE INTERACTIONS *
1209 **************************/
1211 /* REACTION-FIELD ELECTROSTATICS */
1212 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1216 /* Update vectorial force */
1217 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1218 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1219 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1221 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1222 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1223 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1225 /**************************
1226 * CALCULATE INTERACTIONS *
1227 **************************/
1229 /* REACTION-FIELD ELECTROSTATICS */
1230 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1234 /* Update vectorial force */
1235 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1236 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1237 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1239 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1240 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1241 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1243 /**************************
1244 * CALCULATE INTERACTIONS *
1245 **************************/
1247 /* REACTION-FIELD ELECTROSTATICS */
1248 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1252 /* Update vectorial force */
1253 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1254 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1255 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1257 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1258 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1259 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1261 /**************************
1262 * CALCULATE INTERACTIONS *
1263 **************************/
1265 /* REACTION-FIELD ELECTROSTATICS */
1266 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1270 /* Update vectorial force */
1271 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1272 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1273 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1275 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1276 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1277 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1279 /**************************
1280 * CALCULATE INTERACTIONS *
1281 **************************/
1283 /* REACTION-FIELD ELECTROSTATICS */
1284 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1288 /* Update vectorial force */
1289 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1290 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1291 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1293 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1294 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1295 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1297 /**************************
1298 * CALCULATE INTERACTIONS *
1299 **************************/
1301 /* REACTION-FIELD ELECTROSTATICS */
1302 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1306 /* Update vectorial force */
1307 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1308 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1309 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1311 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1312 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1313 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1315 /**************************
1316 * CALCULATE INTERACTIONS *
1317 **************************/
1319 /* REACTION-FIELD ELECTROSTATICS */
1320 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1324 /* Update vectorial force */
1325 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1326 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1327 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1329 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1330 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1331 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1333 /**************************
1334 * CALCULATE INTERACTIONS *
1335 **************************/
1337 /* REACTION-FIELD ELECTROSTATICS */
1338 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1342 /* Update vectorial force */
1343 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1344 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1345 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1347 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1348 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1349 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1351 /**************************
1352 * CALCULATE INTERACTIONS *
1353 **************************/
1355 /* REACTION-FIELD ELECTROSTATICS */
1356 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1360 /* Update vectorial force */
1361 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1362 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1363 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1365 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1366 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1367 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1369 fjptrA = f+j_coord_offsetA;
1370 fjptrB = f+j_coord_offsetB;
1371 fjptrC = f+j_coord_offsetC;
1372 fjptrD = f+j_coord_offsetD;
1374 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1375 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1376 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1378 /* Inner loop uses 303 flops */
1381 if(jidx<j_index_end)
1384 /* Get j neighbor index, and coordinate index */
1385 jnrlistA = jjnr[jidx];
1386 jnrlistB = jjnr[jidx+1];
1387 jnrlistC = jjnr[jidx+2];
1388 jnrlistD = jjnr[jidx+3];
1389 /* Sign of each element will be negative for non-real atoms.
1390 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1391 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1393 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1394 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1395 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1396 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1397 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1398 j_coord_offsetA = DIM*jnrA;
1399 j_coord_offsetB = DIM*jnrB;
1400 j_coord_offsetC = DIM*jnrC;
1401 j_coord_offsetD = DIM*jnrD;
1403 /* load j atom coordinates */
1404 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1405 x+j_coord_offsetC,x+j_coord_offsetD,
1406 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1407 &jy2,&jz2,&jx3,&jy3,&jz3);
1409 /* Calculate displacement vector */
1410 dx00 = _mm_sub_ps(ix0,jx0);
1411 dy00 = _mm_sub_ps(iy0,jy0);
1412 dz00 = _mm_sub_ps(iz0,jz0);
1413 dx11 = _mm_sub_ps(ix1,jx1);
1414 dy11 = _mm_sub_ps(iy1,jy1);
1415 dz11 = _mm_sub_ps(iz1,jz1);
1416 dx12 = _mm_sub_ps(ix1,jx2);
1417 dy12 = _mm_sub_ps(iy1,jy2);
1418 dz12 = _mm_sub_ps(iz1,jz2);
1419 dx13 = _mm_sub_ps(ix1,jx3);
1420 dy13 = _mm_sub_ps(iy1,jy3);
1421 dz13 = _mm_sub_ps(iz1,jz3);
1422 dx21 = _mm_sub_ps(ix2,jx1);
1423 dy21 = _mm_sub_ps(iy2,jy1);
1424 dz21 = _mm_sub_ps(iz2,jz1);
1425 dx22 = _mm_sub_ps(ix2,jx2);
1426 dy22 = _mm_sub_ps(iy2,jy2);
1427 dz22 = _mm_sub_ps(iz2,jz2);
1428 dx23 = _mm_sub_ps(ix2,jx3);
1429 dy23 = _mm_sub_ps(iy2,jy3);
1430 dz23 = _mm_sub_ps(iz2,jz3);
1431 dx31 = _mm_sub_ps(ix3,jx1);
1432 dy31 = _mm_sub_ps(iy3,jy1);
1433 dz31 = _mm_sub_ps(iz3,jz1);
1434 dx32 = _mm_sub_ps(ix3,jx2);
1435 dy32 = _mm_sub_ps(iy3,jy2);
1436 dz32 = _mm_sub_ps(iz3,jz2);
1437 dx33 = _mm_sub_ps(ix3,jx3);
1438 dy33 = _mm_sub_ps(iy3,jy3);
1439 dz33 = _mm_sub_ps(iz3,jz3);
1441 /* Calculate squared distance and things based on it */
1442 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1443 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1444 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1445 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1446 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1447 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1448 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1449 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1450 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1451 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1453 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1454 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1455 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1456 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1457 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1458 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1459 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1460 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1461 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1463 rinvsq00 = gmx_mm_inv_ps(rsq00);
1464 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1465 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1466 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1467 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1468 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1469 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1470 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1471 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1472 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1474 fjx0 = _mm_setzero_ps();
1475 fjy0 = _mm_setzero_ps();
1476 fjz0 = _mm_setzero_ps();
1477 fjx1 = _mm_setzero_ps();
1478 fjy1 = _mm_setzero_ps();
1479 fjz1 = _mm_setzero_ps();
1480 fjx2 = _mm_setzero_ps();
1481 fjy2 = _mm_setzero_ps();
1482 fjz2 = _mm_setzero_ps();
1483 fjx3 = _mm_setzero_ps();
1484 fjy3 = _mm_setzero_ps();
1485 fjz3 = _mm_setzero_ps();
1487 /**************************
1488 * CALCULATE INTERACTIONS *
1489 **************************/
1491 /* LENNARD-JONES DISPERSION/REPULSION */
1493 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1494 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1498 fscal = _mm_andnot_ps(dummy_mask,fscal);
1500 /* Update vectorial force */
1501 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1502 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1503 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1505 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1506 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1507 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1509 /**************************
1510 * CALCULATE INTERACTIONS *
1511 **************************/
1513 /* REACTION-FIELD ELECTROSTATICS */
1514 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1518 fscal = _mm_andnot_ps(dummy_mask,fscal);
1520 /* Update vectorial force */
1521 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1522 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1523 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1525 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1526 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1527 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1529 /**************************
1530 * CALCULATE INTERACTIONS *
1531 **************************/
1533 /* REACTION-FIELD ELECTROSTATICS */
1534 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1538 fscal = _mm_andnot_ps(dummy_mask,fscal);
1540 /* Update vectorial force */
1541 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1542 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1543 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1545 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1546 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1547 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1549 /**************************
1550 * CALCULATE INTERACTIONS *
1551 **************************/
1553 /* REACTION-FIELD ELECTROSTATICS */
1554 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1558 fscal = _mm_andnot_ps(dummy_mask,fscal);
1560 /* Update vectorial force */
1561 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1562 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1563 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1565 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1566 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1567 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1569 /**************************
1570 * CALCULATE INTERACTIONS *
1571 **************************/
1573 /* REACTION-FIELD ELECTROSTATICS */
1574 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1578 fscal = _mm_andnot_ps(dummy_mask,fscal);
1580 /* Update vectorial force */
1581 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1582 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1583 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1585 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1586 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1587 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1589 /**************************
1590 * CALCULATE INTERACTIONS *
1591 **************************/
1593 /* REACTION-FIELD ELECTROSTATICS */
1594 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1598 fscal = _mm_andnot_ps(dummy_mask,fscal);
1600 /* Update vectorial force */
1601 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1602 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1603 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1605 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1606 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1607 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1609 /**************************
1610 * CALCULATE INTERACTIONS *
1611 **************************/
1613 /* REACTION-FIELD ELECTROSTATICS */
1614 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1618 fscal = _mm_andnot_ps(dummy_mask,fscal);
1620 /* Update vectorial force */
1621 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1622 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1623 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1625 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1626 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1627 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1629 /**************************
1630 * CALCULATE INTERACTIONS *
1631 **************************/
1633 /* REACTION-FIELD ELECTROSTATICS */
1634 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1638 fscal = _mm_andnot_ps(dummy_mask,fscal);
1640 /* Update vectorial force */
1641 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1642 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1643 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1645 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1646 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1647 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1649 /**************************
1650 * CALCULATE INTERACTIONS *
1651 **************************/
1653 /* REACTION-FIELD ELECTROSTATICS */
1654 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1658 fscal = _mm_andnot_ps(dummy_mask,fscal);
1660 /* Update vectorial force */
1661 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1662 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1663 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1665 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1666 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1667 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1669 /**************************
1670 * CALCULATE INTERACTIONS *
1671 **************************/
1673 /* REACTION-FIELD ELECTROSTATICS */
1674 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1678 fscal = _mm_andnot_ps(dummy_mask,fscal);
1680 /* Update vectorial force */
1681 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1682 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1683 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1685 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1686 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1687 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1689 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1690 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1691 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1692 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1694 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1695 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1696 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1698 /* Inner loop uses 303 flops */
1701 /* End of innermost loop */
1703 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1704 f+i_coord_offset,fshift+i_shift_offset);
1706 /* Increment number of inner iterations */
1707 inneriter += j_index_end - j_index_start;
1709 /* Outer loop uses 24 flops */
1712 /* Increment number of outer iterations */
1715 /* Update outer/inner flops */
1717 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);