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_ElecRFCut_VdwLJSh_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_ElecRFCut_VdwLJSh_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 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
151 rcutoff_scalar = fr->rcoulomb;
152 rcutoff = _mm_set1_ps(rcutoff_scalar);
153 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
155 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
156 rvdw = _mm_set1_ps(fr->rvdw);
158 /* Avoid stupid compiler warnings */
159 jnrA = jnrB = jnrC = jnrD = 0;
168 for(iidx=0;iidx<4*DIM;iidx++)
173 /* Start outer loop over neighborlists */
174 for(iidx=0; iidx<nri; iidx++)
176 /* Load shift vector for this list */
177 i_shift_offset = DIM*shiftidx[iidx];
179 /* Load limits for loop over neighbors */
180 j_index_start = jindex[iidx];
181 j_index_end = jindex[iidx+1];
183 /* Get outer coordinate index */
185 i_coord_offset = DIM*inr;
187 /* Load i particle coords and add shift vector */
188 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
189 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
191 fix0 = _mm_setzero_ps();
192 fiy0 = _mm_setzero_ps();
193 fiz0 = _mm_setzero_ps();
194 fix1 = _mm_setzero_ps();
195 fiy1 = _mm_setzero_ps();
196 fiz1 = _mm_setzero_ps();
197 fix2 = _mm_setzero_ps();
198 fiy2 = _mm_setzero_ps();
199 fiz2 = _mm_setzero_ps();
200 fix3 = _mm_setzero_ps();
201 fiy3 = _mm_setzero_ps();
202 fiz3 = _mm_setzero_ps();
204 /* Reset potential sums */
205 velecsum = _mm_setzero_ps();
206 vvdwsum = _mm_setzero_ps();
208 /* Start inner kernel loop */
209 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
212 /* Get j neighbor index, and coordinate index */
217 j_coord_offsetA = DIM*jnrA;
218 j_coord_offsetB = DIM*jnrB;
219 j_coord_offsetC = DIM*jnrC;
220 j_coord_offsetD = DIM*jnrD;
222 /* load j atom coordinates */
223 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
224 x+j_coord_offsetC,x+j_coord_offsetD,
225 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
226 &jy2,&jz2,&jx3,&jy3,&jz3);
228 /* Calculate displacement vector */
229 dx00 = _mm_sub_ps(ix0,jx0);
230 dy00 = _mm_sub_ps(iy0,jy0);
231 dz00 = _mm_sub_ps(iz0,jz0);
232 dx11 = _mm_sub_ps(ix1,jx1);
233 dy11 = _mm_sub_ps(iy1,jy1);
234 dz11 = _mm_sub_ps(iz1,jz1);
235 dx12 = _mm_sub_ps(ix1,jx2);
236 dy12 = _mm_sub_ps(iy1,jy2);
237 dz12 = _mm_sub_ps(iz1,jz2);
238 dx13 = _mm_sub_ps(ix1,jx3);
239 dy13 = _mm_sub_ps(iy1,jy3);
240 dz13 = _mm_sub_ps(iz1,jz3);
241 dx21 = _mm_sub_ps(ix2,jx1);
242 dy21 = _mm_sub_ps(iy2,jy1);
243 dz21 = _mm_sub_ps(iz2,jz1);
244 dx22 = _mm_sub_ps(ix2,jx2);
245 dy22 = _mm_sub_ps(iy2,jy2);
246 dz22 = _mm_sub_ps(iz2,jz2);
247 dx23 = _mm_sub_ps(ix2,jx3);
248 dy23 = _mm_sub_ps(iy2,jy3);
249 dz23 = _mm_sub_ps(iz2,jz3);
250 dx31 = _mm_sub_ps(ix3,jx1);
251 dy31 = _mm_sub_ps(iy3,jy1);
252 dz31 = _mm_sub_ps(iz3,jz1);
253 dx32 = _mm_sub_ps(ix3,jx2);
254 dy32 = _mm_sub_ps(iy3,jy2);
255 dz32 = _mm_sub_ps(iz3,jz2);
256 dx33 = _mm_sub_ps(ix3,jx3);
257 dy33 = _mm_sub_ps(iy3,jy3);
258 dz33 = _mm_sub_ps(iz3,jz3);
260 /* Calculate squared distance and things based on it */
261 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
262 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
263 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
264 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
265 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
266 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
267 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
268 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
269 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
270 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
272 rinv11 = gmx_mm_invsqrt_ps(rsq11);
273 rinv12 = gmx_mm_invsqrt_ps(rsq12);
274 rinv13 = gmx_mm_invsqrt_ps(rsq13);
275 rinv21 = gmx_mm_invsqrt_ps(rsq21);
276 rinv22 = gmx_mm_invsqrt_ps(rsq22);
277 rinv23 = gmx_mm_invsqrt_ps(rsq23);
278 rinv31 = gmx_mm_invsqrt_ps(rsq31);
279 rinv32 = gmx_mm_invsqrt_ps(rsq32);
280 rinv33 = gmx_mm_invsqrt_ps(rsq33);
282 rinvsq00 = gmx_mm_inv_ps(rsq00);
283 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
284 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
285 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
286 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
287 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
288 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
289 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
290 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
291 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
293 fjx0 = _mm_setzero_ps();
294 fjy0 = _mm_setzero_ps();
295 fjz0 = _mm_setzero_ps();
296 fjx1 = _mm_setzero_ps();
297 fjy1 = _mm_setzero_ps();
298 fjz1 = _mm_setzero_ps();
299 fjx2 = _mm_setzero_ps();
300 fjy2 = _mm_setzero_ps();
301 fjz2 = _mm_setzero_ps();
302 fjx3 = _mm_setzero_ps();
303 fjy3 = _mm_setzero_ps();
304 fjz3 = _mm_setzero_ps();
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
310 if (gmx_mm_any_lt(rsq00,rcutoff2))
313 /* LENNARD-JONES DISPERSION/REPULSION */
315 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
316 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
317 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
318 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
319 _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
320 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
322 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
324 /* Update potential sum for this i atom from the interaction with this j atom. */
325 vvdw = _mm_and_ps(vvdw,cutoff_mask);
326 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
330 fscal = _mm_and_ps(fscal,cutoff_mask);
332 /* Update vectorial force */
333 fix0 = _mm_macc_ps(dx00,fscal,fix0);
334 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
335 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
337 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
338 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
339 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
343 /**************************
344 * CALCULATE INTERACTIONS *
345 **************************/
347 if (gmx_mm_any_lt(rsq11,rcutoff2))
350 /* REACTION-FIELD ELECTROSTATICS */
351 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
352 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
354 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
356 /* Update potential sum for this i atom from the interaction with this j atom. */
357 velec = _mm_and_ps(velec,cutoff_mask);
358 velecsum = _mm_add_ps(velecsum,velec);
362 fscal = _mm_and_ps(fscal,cutoff_mask);
364 /* Update vectorial force */
365 fix1 = _mm_macc_ps(dx11,fscal,fix1);
366 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
367 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
369 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
370 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
371 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
375 /**************************
376 * CALCULATE INTERACTIONS *
377 **************************/
379 if (gmx_mm_any_lt(rsq12,rcutoff2))
382 /* REACTION-FIELD ELECTROSTATICS */
383 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
384 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
386 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
388 /* Update potential sum for this i atom from the interaction with this j atom. */
389 velec = _mm_and_ps(velec,cutoff_mask);
390 velecsum = _mm_add_ps(velecsum,velec);
394 fscal = _mm_and_ps(fscal,cutoff_mask);
396 /* Update vectorial force */
397 fix1 = _mm_macc_ps(dx12,fscal,fix1);
398 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
399 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
401 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
402 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
403 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
407 /**************************
408 * CALCULATE INTERACTIONS *
409 **************************/
411 if (gmx_mm_any_lt(rsq13,rcutoff2))
414 /* REACTION-FIELD ELECTROSTATICS */
415 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
416 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
418 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
420 /* Update potential sum for this i atom from the interaction with this j atom. */
421 velec = _mm_and_ps(velec,cutoff_mask);
422 velecsum = _mm_add_ps(velecsum,velec);
426 fscal = _mm_and_ps(fscal,cutoff_mask);
428 /* Update vectorial force */
429 fix1 = _mm_macc_ps(dx13,fscal,fix1);
430 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
431 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
433 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
434 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
435 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
439 /**************************
440 * CALCULATE INTERACTIONS *
441 **************************/
443 if (gmx_mm_any_lt(rsq21,rcutoff2))
446 /* REACTION-FIELD ELECTROSTATICS */
447 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
448 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
450 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
452 /* Update potential sum for this i atom from the interaction with this j atom. */
453 velec = _mm_and_ps(velec,cutoff_mask);
454 velecsum = _mm_add_ps(velecsum,velec);
458 fscal = _mm_and_ps(fscal,cutoff_mask);
460 /* Update vectorial force */
461 fix2 = _mm_macc_ps(dx21,fscal,fix2);
462 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
463 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
465 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
466 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
467 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
471 /**************************
472 * CALCULATE INTERACTIONS *
473 **************************/
475 if (gmx_mm_any_lt(rsq22,rcutoff2))
478 /* REACTION-FIELD ELECTROSTATICS */
479 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
480 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
482 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
484 /* Update potential sum for this i atom from the interaction with this j atom. */
485 velec = _mm_and_ps(velec,cutoff_mask);
486 velecsum = _mm_add_ps(velecsum,velec);
490 fscal = _mm_and_ps(fscal,cutoff_mask);
492 /* Update vectorial force */
493 fix2 = _mm_macc_ps(dx22,fscal,fix2);
494 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
495 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
497 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
498 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
499 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
503 /**************************
504 * CALCULATE INTERACTIONS *
505 **************************/
507 if (gmx_mm_any_lt(rsq23,rcutoff2))
510 /* REACTION-FIELD ELECTROSTATICS */
511 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
512 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
514 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
516 /* Update potential sum for this i atom from the interaction with this j atom. */
517 velec = _mm_and_ps(velec,cutoff_mask);
518 velecsum = _mm_add_ps(velecsum,velec);
522 fscal = _mm_and_ps(fscal,cutoff_mask);
524 /* Update vectorial force */
525 fix2 = _mm_macc_ps(dx23,fscal,fix2);
526 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
527 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
529 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
530 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
531 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
535 /**************************
536 * CALCULATE INTERACTIONS *
537 **************************/
539 if (gmx_mm_any_lt(rsq31,rcutoff2))
542 /* REACTION-FIELD ELECTROSTATICS */
543 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
544 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
546 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
548 /* Update potential sum for this i atom from the interaction with this j atom. */
549 velec = _mm_and_ps(velec,cutoff_mask);
550 velecsum = _mm_add_ps(velecsum,velec);
554 fscal = _mm_and_ps(fscal,cutoff_mask);
556 /* Update vectorial force */
557 fix3 = _mm_macc_ps(dx31,fscal,fix3);
558 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
559 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
561 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
562 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
563 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
567 /**************************
568 * CALCULATE INTERACTIONS *
569 **************************/
571 if (gmx_mm_any_lt(rsq32,rcutoff2))
574 /* REACTION-FIELD ELECTROSTATICS */
575 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
576 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
578 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
580 /* Update potential sum for this i atom from the interaction with this j atom. */
581 velec = _mm_and_ps(velec,cutoff_mask);
582 velecsum = _mm_add_ps(velecsum,velec);
586 fscal = _mm_and_ps(fscal,cutoff_mask);
588 /* Update vectorial force */
589 fix3 = _mm_macc_ps(dx32,fscal,fix3);
590 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
591 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
593 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
594 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
595 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
599 /**************************
600 * CALCULATE INTERACTIONS *
601 **************************/
603 if (gmx_mm_any_lt(rsq33,rcutoff2))
606 /* REACTION-FIELD ELECTROSTATICS */
607 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
608 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
610 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
612 /* Update potential sum for this i atom from the interaction with this j atom. */
613 velec = _mm_and_ps(velec,cutoff_mask);
614 velecsum = _mm_add_ps(velecsum,velec);
618 fscal = _mm_and_ps(fscal,cutoff_mask);
620 /* Update vectorial force */
621 fix3 = _mm_macc_ps(dx33,fscal,fix3);
622 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
623 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
625 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
626 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
627 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
631 fjptrA = f+j_coord_offsetA;
632 fjptrB = f+j_coord_offsetB;
633 fjptrC = f+j_coord_offsetC;
634 fjptrD = f+j_coord_offsetD;
636 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
637 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
638 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
640 /* Inner loop uses 398 flops */
646 /* Get j neighbor index, and coordinate index */
647 jnrlistA = jjnr[jidx];
648 jnrlistB = jjnr[jidx+1];
649 jnrlistC = jjnr[jidx+2];
650 jnrlistD = jjnr[jidx+3];
651 /* Sign of each element will be negative for non-real atoms.
652 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
653 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
655 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
656 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
657 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
658 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
659 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
660 j_coord_offsetA = DIM*jnrA;
661 j_coord_offsetB = DIM*jnrB;
662 j_coord_offsetC = DIM*jnrC;
663 j_coord_offsetD = DIM*jnrD;
665 /* load j atom coordinates */
666 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
667 x+j_coord_offsetC,x+j_coord_offsetD,
668 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
669 &jy2,&jz2,&jx3,&jy3,&jz3);
671 /* Calculate displacement vector */
672 dx00 = _mm_sub_ps(ix0,jx0);
673 dy00 = _mm_sub_ps(iy0,jy0);
674 dz00 = _mm_sub_ps(iz0,jz0);
675 dx11 = _mm_sub_ps(ix1,jx1);
676 dy11 = _mm_sub_ps(iy1,jy1);
677 dz11 = _mm_sub_ps(iz1,jz1);
678 dx12 = _mm_sub_ps(ix1,jx2);
679 dy12 = _mm_sub_ps(iy1,jy2);
680 dz12 = _mm_sub_ps(iz1,jz2);
681 dx13 = _mm_sub_ps(ix1,jx3);
682 dy13 = _mm_sub_ps(iy1,jy3);
683 dz13 = _mm_sub_ps(iz1,jz3);
684 dx21 = _mm_sub_ps(ix2,jx1);
685 dy21 = _mm_sub_ps(iy2,jy1);
686 dz21 = _mm_sub_ps(iz2,jz1);
687 dx22 = _mm_sub_ps(ix2,jx2);
688 dy22 = _mm_sub_ps(iy2,jy2);
689 dz22 = _mm_sub_ps(iz2,jz2);
690 dx23 = _mm_sub_ps(ix2,jx3);
691 dy23 = _mm_sub_ps(iy2,jy3);
692 dz23 = _mm_sub_ps(iz2,jz3);
693 dx31 = _mm_sub_ps(ix3,jx1);
694 dy31 = _mm_sub_ps(iy3,jy1);
695 dz31 = _mm_sub_ps(iz3,jz1);
696 dx32 = _mm_sub_ps(ix3,jx2);
697 dy32 = _mm_sub_ps(iy3,jy2);
698 dz32 = _mm_sub_ps(iz3,jz2);
699 dx33 = _mm_sub_ps(ix3,jx3);
700 dy33 = _mm_sub_ps(iy3,jy3);
701 dz33 = _mm_sub_ps(iz3,jz3);
703 /* Calculate squared distance and things based on it */
704 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
705 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
706 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
707 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
708 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
709 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
710 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
711 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
712 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
713 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
715 rinv11 = gmx_mm_invsqrt_ps(rsq11);
716 rinv12 = gmx_mm_invsqrt_ps(rsq12);
717 rinv13 = gmx_mm_invsqrt_ps(rsq13);
718 rinv21 = gmx_mm_invsqrt_ps(rsq21);
719 rinv22 = gmx_mm_invsqrt_ps(rsq22);
720 rinv23 = gmx_mm_invsqrt_ps(rsq23);
721 rinv31 = gmx_mm_invsqrt_ps(rsq31);
722 rinv32 = gmx_mm_invsqrt_ps(rsq32);
723 rinv33 = gmx_mm_invsqrt_ps(rsq33);
725 rinvsq00 = gmx_mm_inv_ps(rsq00);
726 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
727 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
728 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
729 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
730 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
731 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
732 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
733 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
734 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
736 fjx0 = _mm_setzero_ps();
737 fjy0 = _mm_setzero_ps();
738 fjz0 = _mm_setzero_ps();
739 fjx1 = _mm_setzero_ps();
740 fjy1 = _mm_setzero_ps();
741 fjz1 = _mm_setzero_ps();
742 fjx2 = _mm_setzero_ps();
743 fjy2 = _mm_setzero_ps();
744 fjz2 = _mm_setzero_ps();
745 fjx3 = _mm_setzero_ps();
746 fjy3 = _mm_setzero_ps();
747 fjz3 = _mm_setzero_ps();
749 /**************************
750 * CALCULATE INTERACTIONS *
751 **************************/
753 if (gmx_mm_any_lt(rsq00,rcutoff2))
756 /* LENNARD-JONES DISPERSION/REPULSION */
758 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
759 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
760 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
761 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
762 _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
763 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
765 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
767 /* Update potential sum for this i atom from the interaction with this j atom. */
768 vvdw = _mm_and_ps(vvdw,cutoff_mask);
769 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
770 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
774 fscal = _mm_and_ps(fscal,cutoff_mask);
776 fscal = _mm_andnot_ps(dummy_mask,fscal);
778 /* Update vectorial force */
779 fix0 = _mm_macc_ps(dx00,fscal,fix0);
780 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
781 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
783 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
784 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
785 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
789 /**************************
790 * CALCULATE INTERACTIONS *
791 **************************/
793 if (gmx_mm_any_lt(rsq11,rcutoff2))
796 /* REACTION-FIELD ELECTROSTATICS */
797 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
798 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
800 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
802 /* Update potential sum for this i atom from the interaction with this j atom. */
803 velec = _mm_and_ps(velec,cutoff_mask);
804 velec = _mm_andnot_ps(dummy_mask,velec);
805 velecsum = _mm_add_ps(velecsum,velec);
809 fscal = _mm_and_ps(fscal,cutoff_mask);
811 fscal = _mm_andnot_ps(dummy_mask,fscal);
813 /* Update vectorial force */
814 fix1 = _mm_macc_ps(dx11,fscal,fix1);
815 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
816 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
818 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
819 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
820 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
824 /**************************
825 * CALCULATE INTERACTIONS *
826 **************************/
828 if (gmx_mm_any_lt(rsq12,rcutoff2))
831 /* REACTION-FIELD ELECTROSTATICS */
832 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
833 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
835 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
837 /* Update potential sum for this i atom from the interaction with this j atom. */
838 velec = _mm_and_ps(velec,cutoff_mask);
839 velec = _mm_andnot_ps(dummy_mask,velec);
840 velecsum = _mm_add_ps(velecsum,velec);
844 fscal = _mm_and_ps(fscal,cutoff_mask);
846 fscal = _mm_andnot_ps(dummy_mask,fscal);
848 /* Update vectorial force */
849 fix1 = _mm_macc_ps(dx12,fscal,fix1);
850 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
851 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
853 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
854 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
855 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
859 /**************************
860 * CALCULATE INTERACTIONS *
861 **************************/
863 if (gmx_mm_any_lt(rsq13,rcutoff2))
866 /* REACTION-FIELD ELECTROSTATICS */
867 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
868 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
870 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
872 /* Update potential sum for this i atom from the interaction with this j atom. */
873 velec = _mm_and_ps(velec,cutoff_mask);
874 velec = _mm_andnot_ps(dummy_mask,velec);
875 velecsum = _mm_add_ps(velecsum,velec);
879 fscal = _mm_and_ps(fscal,cutoff_mask);
881 fscal = _mm_andnot_ps(dummy_mask,fscal);
883 /* Update vectorial force */
884 fix1 = _mm_macc_ps(dx13,fscal,fix1);
885 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
886 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
888 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
889 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
890 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
894 /**************************
895 * CALCULATE INTERACTIONS *
896 **************************/
898 if (gmx_mm_any_lt(rsq21,rcutoff2))
901 /* REACTION-FIELD ELECTROSTATICS */
902 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
903 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
905 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
907 /* Update potential sum for this i atom from the interaction with this j atom. */
908 velec = _mm_and_ps(velec,cutoff_mask);
909 velec = _mm_andnot_ps(dummy_mask,velec);
910 velecsum = _mm_add_ps(velecsum,velec);
914 fscal = _mm_and_ps(fscal,cutoff_mask);
916 fscal = _mm_andnot_ps(dummy_mask,fscal);
918 /* Update vectorial force */
919 fix2 = _mm_macc_ps(dx21,fscal,fix2);
920 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
921 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
923 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
924 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
925 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
929 /**************************
930 * CALCULATE INTERACTIONS *
931 **************************/
933 if (gmx_mm_any_lt(rsq22,rcutoff2))
936 /* REACTION-FIELD ELECTROSTATICS */
937 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
938 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
940 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
942 /* Update potential sum for this i atom from the interaction with this j atom. */
943 velec = _mm_and_ps(velec,cutoff_mask);
944 velec = _mm_andnot_ps(dummy_mask,velec);
945 velecsum = _mm_add_ps(velecsum,velec);
949 fscal = _mm_and_ps(fscal,cutoff_mask);
951 fscal = _mm_andnot_ps(dummy_mask,fscal);
953 /* Update vectorial force */
954 fix2 = _mm_macc_ps(dx22,fscal,fix2);
955 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
956 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
958 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
959 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
960 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
964 /**************************
965 * CALCULATE INTERACTIONS *
966 **************************/
968 if (gmx_mm_any_lt(rsq23,rcutoff2))
971 /* REACTION-FIELD ELECTROSTATICS */
972 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
973 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
975 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
977 /* Update potential sum for this i atom from the interaction with this j atom. */
978 velec = _mm_and_ps(velec,cutoff_mask);
979 velec = _mm_andnot_ps(dummy_mask,velec);
980 velecsum = _mm_add_ps(velecsum,velec);
984 fscal = _mm_and_ps(fscal,cutoff_mask);
986 fscal = _mm_andnot_ps(dummy_mask,fscal);
988 /* Update vectorial force */
989 fix2 = _mm_macc_ps(dx23,fscal,fix2);
990 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
991 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
993 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
994 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
995 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
999 /**************************
1000 * CALCULATE INTERACTIONS *
1001 **************************/
1003 if (gmx_mm_any_lt(rsq31,rcutoff2))
1006 /* REACTION-FIELD ELECTROSTATICS */
1007 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
1008 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1010 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1012 /* Update potential sum for this i atom from the interaction with this j atom. */
1013 velec = _mm_and_ps(velec,cutoff_mask);
1014 velec = _mm_andnot_ps(dummy_mask,velec);
1015 velecsum = _mm_add_ps(velecsum,velec);
1019 fscal = _mm_and_ps(fscal,cutoff_mask);
1021 fscal = _mm_andnot_ps(dummy_mask,fscal);
1023 /* Update vectorial force */
1024 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1025 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1026 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1028 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1029 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1030 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1034 /**************************
1035 * CALCULATE INTERACTIONS *
1036 **************************/
1038 if (gmx_mm_any_lt(rsq32,rcutoff2))
1041 /* REACTION-FIELD ELECTROSTATICS */
1042 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
1043 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1045 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1047 /* Update potential sum for this i atom from the interaction with this j atom. */
1048 velec = _mm_and_ps(velec,cutoff_mask);
1049 velec = _mm_andnot_ps(dummy_mask,velec);
1050 velecsum = _mm_add_ps(velecsum,velec);
1054 fscal = _mm_and_ps(fscal,cutoff_mask);
1056 fscal = _mm_andnot_ps(dummy_mask,fscal);
1058 /* Update vectorial force */
1059 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1060 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1061 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1063 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1064 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1065 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1069 /**************************
1070 * CALCULATE INTERACTIONS *
1071 **************************/
1073 if (gmx_mm_any_lt(rsq33,rcutoff2))
1076 /* REACTION-FIELD ELECTROSTATICS */
1077 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
1078 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1080 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1082 /* Update potential sum for this i atom from the interaction with this j atom. */
1083 velec = _mm_and_ps(velec,cutoff_mask);
1084 velec = _mm_andnot_ps(dummy_mask,velec);
1085 velecsum = _mm_add_ps(velecsum,velec);
1089 fscal = _mm_and_ps(fscal,cutoff_mask);
1091 fscal = _mm_andnot_ps(dummy_mask,fscal);
1093 /* Update vectorial force */
1094 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1095 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1096 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1098 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1099 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1100 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1104 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1105 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1106 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1107 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1109 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1110 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1111 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1113 /* Inner loop uses 398 flops */
1116 /* End of innermost loop */
1118 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1119 f+i_coord_offset,fshift+i_shift_offset);
1122 /* Update potential energies */
1123 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1124 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1126 /* Increment number of inner iterations */
1127 inneriter += j_index_end - j_index_start;
1129 /* Outer loop uses 26 flops */
1132 /* Increment number of outer iterations */
1135 /* Update outer/inner flops */
1137 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*398);
1140 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_avx_128_fma_single
1141 * Electrostatics interaction: ReactionField
1142 * VdW interaction: LennardJones
1143 * Geometry: Water4-Water4
1144 * Calculate force/pot: Force
1147 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_avx_128_fma_single
1148 (t_nblist * gmx_restrict nlist,
1149 rvec * gmx_restrict xx,
1150 rvec * gmx_restrict ff,
1151 t_forcerec * gmx_restrict fr,
1152 t_mdatoms * gmx_restrict mdatoms,
1153 nb_kernel_data_t * gmx_restrict kernel_data,
1154 t_nrnb * gmx_restrict nrnb)
1156 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1157 * just 0 for non-waters.
1158 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1159 * jnr indices corresponding to data put in the four positions in the SIMD register.
1161 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1162 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1163 int jnrA,jnrB,jnrC,jnrD;
1164 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1165 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1166 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1167 real rcutoff_scalar;
1168 real *shiftvec,*fshift,*x,*f;
1169 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1170 real scratch[4*DIM];
1171 __m128 fscal,rcutoff,rcutoff2,jidxall;
1173 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1175 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1177 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1179 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1180 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1181 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1182 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1183 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1184 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1185 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1186 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1187 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1188 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1189 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1190 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1191 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1192 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1193 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1194 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1195 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1196 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1197 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1198 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1201 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1204 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1205 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1206 __m128 dummy_mask,cutoff_mask;
1207 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1208 __m128 one = _mm_set1_ps(1.0);
1209 __m128 two = _mm_set1_ps(2.0);
1215 jindex = nlist->jindex;
1217 shiftidx = nlist->shift;
1219 shiftvec = fr->shift_vec[0];
1220 fshift = fr->fshift[0];
1221 facel = _mm_set1_ps(fr->epsfac);
1222 charge = mdatoms->chargeA;
1223 krf = _mm_set1_ps(fr->ic->k_rf);
1224 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1225 crf = _mm_set1_ps(fr->ic->c_rf);
1226 nvdwtype = fr->ntype;
1227 vdwparam = fr->nbfp;
1228 vdwtype = mdatoms->typeA;
1230 /* Setup water-specific parameters */
1231 inr = nlist->iinr[0];
1232 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1233 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1234 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1235 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1237 jq1 = _mm_set1_ps(charge[inr+1]);
1238 jq2 = _mm_set1_ps(charge[inr+2]);
1239 jq3 = _mm_set1_ps(charge[inr+3]);
1240 vdwjidx0A = 2*vdwtype[inr+0];
1241 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1242 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1243 qq11 = _mm_mul_ps(iq1,jq1);
1244 qq12 = _mm_mul_ps(iq1,jq2);
1245 qq13 = _mm_mul_ps(iq1,jq3);
1246 qq21 = _mm_mul_ps(iq2,jq1);
1247 qq22 = _mm_mul_ps(iq2,jq2);
1248 qq23 = _mm_mul_ps(iq2,jq3);
1249 qq31 = _mm_mul_ps(iq3,jq1);
1250 qq32 = _mm_mul_ps(iq3,jq2);
1251 qq33 = _mm_mul_ps(iq3,jq3);
1253 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1254 rcutoff_scalar = fr->rcoulomb;
1255 rcutoff = _mm_set1_ps(rcutoff_scalar);
1256 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1258 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
1259 rvdw = _mm_set1_ps(fr->rvdw);
1261 /* Avoid stupid compiler warnings */
1262 jnrA = jnrB = jnrC = jnrD = 0;
1263 j_coord_offsetA = 0;
1264 j_coord_offsetB = 0;
1265 j_coord_offsetC = 0;
1266 j_coord_offsetD = 0;
1271 for(iidx=0;iidx<4*DIM;iidx++)
1273 scratch[iidx] = 0.0;
1276 /* Start outer loop over neighborlists */
1277 for(iidx=0; iidx<nri; iidx++)
1279 /* Load shift vector for this list */
1280 i_shift_offset = DIM*shiftidx[iidx];
1282 /* Load limits for loop over neighbors */
1283 j_index_start = jindex[iidx];
1284 j_index_end = jindex[iidx+1];
1286 /* Get outer coordinate index */
1288 i_coord_offset = DIM*inr;
1290 /* Load i particle coords and add shift vector */
1291 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1292 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1294 fix0 = _mm_setzero_ps();
1295 fiy0 = _mm_setzero_ps();
1296 fiz0 = _mm_setzero_ps();
1297 fix1 = _mm_setzero_ps();
1298 fiy1 = _mm_setzero_ps();
1299 fiz1 = _mm_setzero_ps();
1300 fix2 = _mm_setzero_ps();
1301 fiy2 = _mm_setzero_ps();
1302 fiz2 = _mm_setzero_ps();
1303 fix3 = _mm_setzero_ps();
1304 fiy3 = _mm_setzero_ps();
1305 fiz3 = _mm_setzero_ps();
1307 /* Start inner kernel loop */
1308 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1311 /* Get j neighbor index, and coordinate index */
1313 jnrB = jjnr[jidx+1];
1314 jnrC = jjnr[jidx+2];
1315 jnrD = jjnr[jidx+3];
1316 j_coord_offsetA = DIM*jnrA;
1317 j_coord_offsetB = DIM*jnrB;
1318 j_coord_offsetC = DIM*jnrC;
1319 j_coord_offsetD = DIM*jnrD;
1321 /* load j atom coordinates */
1322 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1323 x+j_coord_offsetC,x+j_coord_offsetD,
1324 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1325 &jy2,&jz2,&jx3,&jy3,&jz3);
1327 /* Calculate displacement vector */
1328 dx00 = _mm_sub_ps(ix0,jx0);
1329 dy00 = _mm_sub_ps(iy0,jy0);
1330 dz00 = _mm_sub_ps(iz0,jz0);
1331 dx11 = _mm_sub_ps(ix1,jx1);
1332 dy11 = _mm_sub_ps(iy1,jy1);
1333 dz11 = _mm_sub_ps(iz1,jz1);
1334 dx12 = _mm_sub_ps(ix1,jx2);
1335 dy12 = _mm_sub_ps(iy1,jy2);
1336 dz12 = _mm_sub_ps(iz1,jz2);
1337 dx13 = _mm_sub_ps(ix1,jx3);
1338 dy13 = _mm_sub_ps(iy1,jy3);
1339 dz13 = _mm_sub_ps(iz1,jz3);
1340 dx21 = _mm_sub_ps(ix2,jx1);
1341 dy21 = _mm_sub_ps(iy2,jy1);
1342 dz21 = _mm_sub_ps(iz2,jz1);
1343 dx22 = _mm_sub_ps(ix2,jx2);
1344 dy22 = _mm_sub_ps(iy2,jy2);
1345 dz22 = _mm_sub_ps(iz2,jz2);
1346 dx23 = _mm_sub_ps(ix2,jx3);
1347 dy23 = _mm_sub_ps(iy2,jy3);
1348 dz23 = _mm_sub_ps(iz2,jz3);
1349 dx31 = _mm_sub_ps(ix3,jx1);
1350 dy31 = _mm_sub_ps(iy3,jy1);
1351 dz31 = _mm_sub_ps(iz3,jz1);
1352 dx32 = _mm_sub_ps(ix3,jx2);
1353 dy32 = _mm_sub_ps(iy3,jy2);
1354 dz32 = _mm_sub_ps(iz3,jz2);
1355 dx33 = _mm_sub_ps(ix3,jx3);
1356 dy33 = _mm_sub_ps(iy3,jy3);
1357 dz33 = _mm_sub_ps(iz3,jz3);
1359 /* Calculate squared distance and things based on it */
1360 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1361 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1362 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1363 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1364 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1365 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1366 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1367 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1368 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1369 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1371 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1372 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1373 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1374 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1375 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1376 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1377 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1378 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1379 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1381 rinvsq00 = gmx_mm_inv_ps(rsq00);
1382 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1383 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1384 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1385 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1386 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1387 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1388 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1389 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1390 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1392 fjx0 = _mm_setzero_ps();
1393 fjy0 = _mm_setzero_ps();
1394 fjz0 = _mm_setzero_ps();
1395 fjx1 = _mm_setzero_ps();
1396 fjy1 = _mm_setzero_ps();
1397 fjz1 = _mm_setzero_ps();
1398 fjx2 = _mm_setzero_ps();
1399 fjy2 = _mm_setzero_ps();
1400 fjz2 = _mm_setzero_ps();
1401 fjx3 = _mm_setzero_ps();
1402 fjy3 = _mm_setzero_ps();
1403 fjz3 = _mm_setzero_ps();
1405 /**************************
1406 * CALCULATE INTERACTIONS *
1407 **************************/
1409 if (gmx_mm_any_lt(rsq00,rcutoff2))
1412 /* LENNARD-JONES DISPERSION/REPULSION */
1414 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1415 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1417 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1421 fscal = _mm_and_ps(fscal,cutoff_mask);
1423 /* Update vectorial force */
1424 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1425 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1426 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1428 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1429 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1430 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1434 /**************************
1435 * CALCULATE INTERACTIONS *
1436 **************************/
1438 if (gmx_mm_any_lt(rsq11,rcutoff2))
1441 /* REACTION-FIELD ELECTROSTATICS */
1442 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1444 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1448 fscal = _mm_and_ps(fscal,cutoff_mask);
1450 /* Update vectorial force */
1451 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1452 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1453 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1455 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1456 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1457 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1461 /**************************
1462 * CALCULATE INTERACTIONS *
1463 **************************/
1465 if (gmx_mm_any_lt(rsq12,rcutoff2))
1468 /* REACTION-FIELD ELECTROSTATICS */
1469 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1471 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1475 fscal = _mm_and_ps(fscal,cutoff_mask);
1477 /* Update vectorial force */
1478 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1479 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1480 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1482 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1483 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1484 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1488 /**************************
1489 * CALCULATE INTERACTIONS *
1490 **************************/
1492 if (gmx_mm_any_lt(rsq13,rcutoff2))
1495 /* REACTION-FIELD ELECTROSTATICS */
1496 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1498 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1502 fscal = _mm_and_ps(fscal,cutoff_mask);
1504 /* Update vectorial force */
1505 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1506 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1507 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1509 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1510 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1511 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1515 /**************************
1516 * CALCULATE INTERACTIONS *
1517 **************************/
1519 if (gmx_mm_any_lt(rsq21,rcutoff2))
1522 /* REACTION-FIELD ELECTROSTATICS */
1523 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1525 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1529 fscal = _mm_and_ps(fscal,cutoff_mask);
1531 /* Update vectorial force */
1532 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1533 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1534 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1536 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1537 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1538 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1542 /**************************
1543 * CALCULATE INTERACTIONS *
1544 **************************/
1546 if (gmx_mm_any_lt(rsq22,rcutoff2))
1549 /* REACTION-FIELD ELECTROSTATICS */
1550 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1552 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1556 fscal = _mm_and_ps(fscal,cutoff_mask);
1558 /* Update vectorial force */
1559 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1560 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1561 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1563 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1564 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1565 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1569 /**************************
1570 * CALCULATE INTERACTIONS *
1571 **************************/
1573 if (gmx_mm_any_lt(rsq23,rcutoff2))
1576 /* REACTION-FIELD ELECTROSTATICS */
1577 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1579 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1583 fscal = _mm_and_ps(fscal,cutoff_mask);
1585 /* Update vectorial force */
1586 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1587 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1588 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1590 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1591 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1592 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1596 /**************************
1597 * CALCULATE INTERACTIONS *
1598 **************************/
1600 if (gmx_mm_any_lt(rsq31,rcutoff2))
1603 /* REACTION-FIELD ELECTROSTATICS */
1604 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1606 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1610 fscal = _mm_and_ps(fscal,cutoff_mask);
1612 /* Update vectorial force */
1613 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1614 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1615 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1617 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1618 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1619 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1623 /**************************
1624 * CALCULATE INTERACTIONS *
1625 **************************/
1627 if (gmx_mm_any_lt(rsq32,rcutoff2))
1630 /* REACTION-FIELD ELECTROSTATICS */
1631 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1633 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1637 fscal = _mm_and_ps(fscal,cutoff_mask);
1639 /* Update vectorial force */
1640 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1641 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1642 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1644 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1645 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1646 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1650 /**************************
1651 * CALCULATE INTERACTIONS *
1652 **************************/
1654 if (gmx_mm_any_lt(rsq33,rcutoff2))
1657 /* REACTION-FIELD ELECTROSTATICS */
1658 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1660 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1664 fscal = _mm_and_ps(fscal,cutoff_mask);
1666 /* Update vectorial force */
1667 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1668 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1669 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1671 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1672 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1673 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1677 fjptrA = f+j_coord_offsetA;
1678 fjptrB = f+j_coord_offsetB;
1679 fjptrC = f+j_coord_offsetC;
1680 fjptrD = f+j_coord_offsetD;
1682 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1683 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1684 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1686 /* Inner loop uses 333 flops */
1689 if(jidx<j_index_end)
1692 /* Get j neighbor index, and coordinate index */
1693 jnrlistA = jjnr[jidx];
1694 jnrlistB = jjnr[jidx+1];
1695 jnrlistC = jjnr[jidx+2];
1696 jnrlistD = jjnr[jidx+3];
1697 /* Sign of each element will be negative for non-real atoms.
1698 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1699 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1701 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1702 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1703 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1704 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1705 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1706 j_coord_offsetA = DIM*jnrA;
1707 j_coord_offsetB = DIM*jnrB;
1708 j_coord_offsetC = DIM*jnrC;
1709 j_coord_offsetD = DIM*jnrD;
1711 /* load j atom coordinates */
1712 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1713 x+j_coord_offsetC,x+j_coord_offsetD,
1714 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1715 &jy2,&jz2,&jx3,&jy3,&jz3);
1717 /* Calculate displacement vector */
1718 dx00 = _mm_sub_ps(ix0,jx0);
1719 dy00 = _mm_sub_ps(iy0,jy0);
1720 dz00 = _mm_sub_ps(iz0,jz0);
1721 dx11 = _mm_sub_ps(ix1,jx1);
1722 dy11 = _mm_sub_ps(iy1,jy1);
1723 dz11 = _mm_sub_ps(iz1,jz1);
1724 dx12 = _mm_sub_ps(ix1,jx2);
1725 dy12 = _mm_sub_ps(iy1,jy2);
1726 dz12 = _mm_sub_ps(iz1,jz2);
1727 dx13 = _mm_sub_ps(ix1,jx3);
1728 dy13 = _mm_sub_ps(iy1,jy3);
1729 dz13 = _mm_sub_ps(iz1,jz3);
1730 dx21 = _mm_sub_ps(ix2,jx1);
1731 dy21 = _mm_sub_ps(iy2,jy1);
1732 dz21 = _mm_sub_ps(iz2,jz1);
1733 dx22 = _mm_sub_ps(ix2,jx2);
1734 dy22 = _mm_sub_ps(iy2,jy2);
1735 dz22 = _mm_sub_ps(iz2,jz2);
1736 dx23 = _mm_sub_ps(ix2,jx3);
1737 dy23 = _mm_sub_ps(iy2,jy3);
1738 dz23 = _mm_sub_ps(iz2,jz3);
1739 dx31 = _mm_sub_ps(ix3,jx1);
1740 dy31 = _mm_sub_ps(iy3,jy1);
1741 dz31 = _mm_sub_ps(iz3,jz1);
1742 dx32 = _mm_sub_ps(ix3,jx2);
1743 dy32 = _mm_sub_ps(iy3,jy2);
1744 dz32 = _mm_sub_ps(iz3,jz2);
1745 dx33 = _mm_sub_ps(ix3,jx3);
1746 dy33 = _mm_sub_ps(iy3,jy3);
1747 dz33 = _mm_sub_ps(iz3,jz3);
1749 /* Calculate squared distance and things based on it */
1750 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1751 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1752 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1753 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1754 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1755 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1756 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1757 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1758 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1759 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1761 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1762 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1763 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1764 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1765 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1766 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1767 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1768 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1769 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1771 rinvsq00 = gmx_mm_inv_ps(rsq00);
1772 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1773 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1774 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1775 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1776 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1777 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1778 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1779 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1780 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1782 fjx0 = _mm_setzero_ps();
1783 fjy0 = _mm_setzero_ps();
1784 fjz0 = _mm_setzero_ps();
1785 fjx1 = _mm_setzero_ps();
1786 fjy1 = _mm_setzero_ps();
1787 fjz1 = _mm_setzero_ps();
1788 fjx2 = _mm_setzero_ps();
1789 fjy2 = _mm_setzero_ps();
1790 fjz2 = _mm_setzero_ps();
1791 fjx3 = _mm_setzero_ps();
1792 fjy3 = _mm_setzero_ps();
1793 fjz3 = _mm_setzero_ps();
1795 /**************************
1796 * CALCULATE INTERACTIONS *
1797 **************************/
1799 if (gmx_mm_any_lt(rsq00,rcutoff2))
1802 /* LENNARD-JONES DISPERSION/REPULSION */
1804 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1805 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1807 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1811 fscal = _mm_and_ps(fscal,cutoff_mask);
1813 fscal = _mm_andnot_ps(dummy_mask,fscal);
1815 /* Update vectorial force */
1816 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1817 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1818 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1820 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1821 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1822 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1826 /**************************
1827 * CALCULATE INTERACTIONS *
1828 **************************/
1830 if (gmx_mm_any_lt(rsq11,rcutoff2))
1833 /* REACTION-FIELD ELECTROSTATICS */
1834 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1836 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1840 fscal = _mm_and_ps(fscal,cutoff_mask);
1842 fscal = _mm_andnot_ps(dummy_mask,fscal);
1844 /* Update vectorial force */
1845 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1846 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1847 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1849 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1850 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1851 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1855 /**************************
1856 * CALCULATE INTERACTIONS *
1857 **************************/
1859 if (gmx_mm_any_lt(rsq12,rcutoff2))
1862 /* REACTION-FIELD ELECTROSTATICS */
1863 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1865 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1869 fscal = _mm_and_ps(fscal,cutoff_mask);
1871 fscal = _mm_andnot_ps(dummy_mask,fscal);
1873 /* Update vectorial force */
1874 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1875 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1876 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1878 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1879 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1880 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1884 /**************************
1885 * CALCULATE INTERACTIONS *
1886 **************************/
1888 if (gmx_mm_any_lt(rsq13,rcutoff2))
1891 /* REACTION-FIELD ELECTROSTATICS */
1892 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1894 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1898 fscal = _mm_and_ps(fscal,cutoff_mask);
1900 fscal = _mm_andnot_ps(dummy_mask,fscal);
1902 /* Update vectorial force */
1903 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1904 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1905 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1907 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1908 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1909 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1913 /**************************
1914 * CALCULATE INTERACTIONS *
1915 **************************/
1917 if (gmx_mm_any_lt(rsq21,rcutoff2))
1920 /* REACTION-FIELD ELECTROSTATICS */
1921 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1923 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1927 fscal = _mm_and_ps(fscal,cutoff_mask);
1929 fscal = _mm_andnot_ps(dummy_mask,fscal);
1931 /* Update vectorial force */
1932 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1933 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1934 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1936 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1937 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1938 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1942 /**************************
1943 * CALCULATE INTERACTIONS *
1944 **************************/
1946 if (gmx_mm_any_lt(rsq22,rcutoff2))
1949 /* REACTION-FIELD ELECTROSTATICS */
1950 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1952 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1956 fscal = _mm_and_ps(fscal,cutoff_mask);
1958 fscal = _mm_andnot_ps(dummy_mask,fscal);
1960 /* Update vectorial force */
1961 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1962 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1963 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1965 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1966 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1967 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1971 /**************************
1972 * CALCULATE INTERACTIONS *
1973 **************************/
1975 if (gmx_mm_any_lt(rsq23,rcutoff2))
1978 /* REACTION-FIELD ELECTROSTATICS */
1979 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1981 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1985 fscal = _mm_and_ps(fscal,cutoff_mask);
1987 fscal = _mm_andnot_ps(dummy_mask,fscal);
1989 /* Update vectorial force */
1990 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1991 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1992 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1994 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1995 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1996 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
2000 /**************************
2001 * CALCULATE INTERACTIONS *
2002 **************************/
2004 if (gmx_mm_any_lt(rsq31,rcutoff2))
2007 /* REACTION-FIELD ELECTROSTATICS */
2008 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
2010 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2014 fscal = _mm_and_ps(fscal,cutoff_mask);
2016 fscal = _mm_andnot_ps(dummy_mask,fscal);
2018 /* Update vectorial force */
2019 fix3 = _mm_macc_ps(dx31,fscal,fix3);
2020 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
2021 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
2023 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
2024 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
2025 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
2029 /**************************
2030 * CALCULATE INTERACTIONS *
2031 **************************/
2033 if (gmx_mm_any_lt(rsq32,rcutoff2))
2036 /* REACTION-FIELD ELECTROSTATICS */
2037 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
2039 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2043 fscal = _mm_and_ps(fscal,cutoff_mask);
2045 fscal = _mm_andnot_ps(dummy_mask,fscal);
2047 /* Update vectorial force */
2048 fix3 = _mm_macc_ps(dx32,fscal,fix3);
2049 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
2050 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2052 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2053 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2054 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2058 /**************************
2059 * CALCULATE INTERACTIONS *
2060 **************************/
2062 if (gmx_mm_any_lt(rsq33,rcutoff2))
2065 /* REACTION-FIELD ELECTROSTATICS */
2066 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
2068 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2072 fscal = _mm_and_ps(fscal,cutoff_mask);
2074 fscal = _mm_andnot_ps(dummy_mask,fscal);
2076 /* Update vectorial force */
2077 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2078 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2079 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2081 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2082 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2083 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2087 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2088 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2089 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2090 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2092 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2093 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2094 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2096 /* Inner loop uses 333 flops */
2099 /* End of innermost loop */
2101 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2102 f+i_coord_offset,fshift+i_shift_offset);
2104 /* Increment number of inner iterations */
2105 inneriter += j_index_end - j_index_start;
2107 /* Outer loop uses 24 flops */
2110 /* Increment number of outer iterations */
2113 /* Update outer/inner flops */
2115 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*333);