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_VdwCSTab_GeomW4W4_VF_avx_128_fma_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwCSTab_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);
104 __m128i ifour = _mm_set1_epi32(4);
105 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
107 __m128 dummy_mask,cutoff_mask;
108 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
109 __m128 one = _mm_set1_ps(1.0);
110 __m128 two = _mm_set1_ps(2.0);
116 jindex = nlist->jindex;
118 shiftidx = nlist->shift;
120 shiftvec = fr->shift_vec[0];
121 fshift = fr->fshift[0];
122 facel = _mm_set1_ps(fr->epsfac);
123 charge = mdatoms->chargeA;
124 krf = _mm_set1_ps(fr->ic->k_rf);
125 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
126 crf = _mm_set1_ps(fr->ic->c_rf);
127 nvdwtype = fr->ntype;
129 vdwtype = mdatoms->typeA;
131 vftab = kernel_data->table_vdw->data;
132 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
134 /* Setup water-specific parameters */
135 inr = nlist->iinr[0];
136 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
137 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
138 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
139 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
141 jq1 = _mm_set1_ps(charge[inr+1]);
142 jq2 = _mm_set1_ps(charge[inr+2]);
143 jq3 = _mm_set1_ps(charge[inr+3]);
144 vdwjidx0A = 2*vdwtype[inr+0];
145 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
146 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
147 qq11 = _mm_mul_ps(iq1,jq1);
148 qq12 = _mm_mul_ps(iq1,jq2);
149 qq13 = _mm_mul_ps(iq1,jq3);
150 qq21 = _mm_mul_ps(iq2,jq1);
151 qq22 = _mm_mul_ps(iq2,jq2);
152 qq23 = _mm_mul_ps(iq2,jq3);
153 qq31 = _mm_mul_ps(iq3,jq1);
154 qq32 = _mm_mul_ps(iq3,jq2);
155 qq33 = _mm_mul_ps(iq3,jq3);
157 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
158 rcutoff_scalar = fr->rcoulomb;
159 rcutoff = _mm_set1_ps(rcutoff_scalar);
160 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
162 /* Avoid stupid compiler warnings */
163 jnrA = jnrB = jnrC = jnrD = 0;
172 for(iidx=0;iidx<4*DIM;iidx++)
177 /* Start outer loop over neighborlists */
178 for(iidx=0; iidx<nri; iidx++)
180 /* Load shift vector for this list */
181 i_shift_offset = DIM*shiftidx[iidx];
183 /* Load limits for loop over neighbors */
184 j_index_start = jindex[iidx];
185 j_index_end = jindex[iidx+1];
187 /* Get outer coordinate index */
189 i_coord_offset = DIM*inr;
191 /* Load i particle coords and add shift vector */
192 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
193 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
195 fix0 = _mm_setzero_ps();
196 fiy0 = _mm_setzero_ps();
197 fiz0 = _mm_setzero_ps();
198 fix1 = _mm_setzero_ps();
199 fiy1 = _mm_setzero_ps();
200 fiz1 = _mm_setzero_ps();
201 fix2 = _mm_setzero_ps();
202 fiy2 = _mm_setzero_ps();
203 fiz2 = _mm_setzero_ps();
204 fix3 = _mm_setzero_ps();
205 fiy3 = _mm_setzero_ps();
206 fiz3 = _mm_setzero_ps();
208 /* Reset potential sums */
209 velecsum = _mm_setzero_ps();
210 vvdwsum = _mm_setzero_ps();
212 /* Start inner kernel loop */
213 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
216 /* Get j neighbor index, and coordinate index */
221 j_coord_offsetA = DIM*jnrA;
222 j_coord_offsetB = DIM*jnrB;
223 j_coord_offsetC = DIM*jnrC;
224 j_coord_offsetD = DIM*jnrD;
226 /* load j atom coordinates */
227 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
228 x+j_coord_offsetC,x+j_coord_offsetD,
229 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
230 &jy2,&jz2,&jx3,&jy3,&jz3);
232 /* Calculate displacement vector */
233 dx00 = _mm_sub_ps(ix0,jx0);
234 dy00 = _mm_sub_ps(iy0,jy0);
235 dz00 = _mm_sub_ps(iz0,jz0);
236 dx11 = _mm_sub_ps(ix1,jx1);
237 dy11 = _mm_sub_ps(iy1,jy1);
238 dz11 = _mm_sub_ps(iz1,jz1);
239 dx12 = _mm_sub_ps(ix1,jx2);
240 dy12 = _mm_sub_ps(iy1,jy2);
241 dz12 = _mm_sub_ps(iz1,jz2);
242 dx13 = _mm_sub_ps(ix1,jx3);
243 dy13 = _mm_sub_ps(iy1,jy3);
244 dz13 = _mm_sub_ps(iz1,jz3);
245 dx21 = _mm_sub_ps(ix2,jx1);
246 dy21 = _mm_sub_ps(iy2,jy1);
247 dz21 = _mm_sub_ps(iz2,jz1);
248 dx22 = _mm_sub_ps(ix2,jx2);
249 dy22 = _mm_sub_ps(iy2,jy2);
250 dz22 = _mm_sub_ps(iz2,jz2);
251 dx23 = _mm_sub_ps(ix2,jx3);
252 dy23 = _mm_sub_ps(iy2,jy3);
253 dz23 = _mm_sub_ps(iz2,jz3);
254 dx31 = _mm_sub_ps(ix3,jx1);
255 dy31 = _mm_sub_ps(iy3,jy1);
256 dz31 = _mm_sub_ps(iz3,jz1);
257 dx32 = _mm_sub_ps(ix3,jx2);
258 dy32 = _mm_sub_ps(iy3,jy2);
259 dz32 = _mm_sub_ps(iz3,jz2);
260 dx33 = _mm_sub_ps(ix3,jx3);
261 dy33 = _mm_sub_ps(iy3,jy3);
262 dz33 = _mm_sub_ps(iz3,jz3);
264 /* Calculate squared distance and things based on it */
265 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
266 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
267 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
268 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
269 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
270 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
271 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
272 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
273 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
274 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
276 rinv00 = gmx_mm_invsqrt_ps(rsq00);
277 rinv11 = gmx_mm_invsqrt_ps(rsq11);
278 rinv12 = gmx_mm_invsqrt_ps(rsq12);
279 rinv13 = gmx_mm_invsqrt_ps(rsq13);
280 rinv21 = gmx_mm_invsqrt_ps(rsq21);
281 rinv22 = gmx_mm_invsqrt_ps(rsq22);
282 rinv23 = gmx_mm_invsqrt_ps(rsq23);
283 rinv31 = gmx_mm_invsqrt_ps(rsq31);
284 rinv32 = gmx_mm_invsqrt_ps(rsq32);
285 rinv33 = gmx_mm_invsqrt_ps(rsq33);
287 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
288 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
289 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
290 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
291 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
292 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
293 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
294 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
295 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
297 fjx0 = _mm_setzero_ps();
298 fjy0 = _mm_setzero_ps();
299 fjz0 = _mm_setzero_ps();
300 fjx1 = _mm_setzero_ps();
301 fjy1 = _mm_setzero_ps();
302 fjz1 = _mm_setzero_ps();
303 fjx2 = _mm_setzero_ps();
304 fjy2 = _mm_setzero_ps();
305 fjz2 = _mm_setzero_ps();
306 fjx3 = _mm_setzero_ps();
307 fjy3 = _mm_setzero_ps();
308 fjz3 = _mm_setzero_ps();
310 /**************************
311 * CALCULATE INTERACTIONS *
312 **************************/
314 if (gmx_mm_any_lt(rsq00,rcutoff2))
317 r00 = _mm_mul_ps(rsq00,rinv00);
319 /* Calculate table index by multiplying r with table scale and truncate to integer */
320 rt = _mm_mul_ps(r00,vftabscale);
321 vfitab = _mm_cvttps_epi32(rt);
323 vfeps = _mm_frcz_ps(rt);
325 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
327 twovfeps = _mm_add_ps(vfeps,vfeps);
328 vfitab = _mm_slli_epi32(vfitab,3);
330 /* CUBIC SPLINE TABLE DISPERSION */
331 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
332 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
333 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
334 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
335 _MM_TRANSPOSE4_PS(Y,F,G,H);
336 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
337 VV = _mm_macc_ps(vfeps,Fp,Y);
338 vvdw6 = _mm_mul_ps(c6_00,VV);
339 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
340 fvdw6 = _mm_mul_ps(c6_00,FF);
342 /* CUBIC SPLINE TABLE REPULSION */
343 vfitab = _mm_add_epi32(vfitab,ifour);
344 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
345 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
346 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
347 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
348 _MM_TRANSPOSE4_PS(Y,F,G,H);
349 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
350 VV = _mm_macc_ps(vfeps,Fp,Y);
351 vvdw12 = _mm_mul_ps(c12_00,VV);
352 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
353 fvdw12 = _mm_mul_ps(c12_00,FF);
354 vvdw = _mm_add_ps(vvdw12,vvdw6);
355 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
357 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 vvdw = _mm_and_ps(vvdw,cutoff_mask);
361 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
365 fscal = _mm_and_ps(fscal,cutoff_mask);
367 /* Update vectorial force */
368 fix0 = _mm_macc_ps(dx00,fscal,fix0);
369 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
370 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
372 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
373 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
374 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
378 /**************************
379 * CALCULATE INTERACTIONS *
380 **************************/
382 if (gmx_mm_any_lt(rsq11,rcutoff2))
385 /* REACTION-FIELD ELECTROSTATICS */
386 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
387 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
389 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
391 /* Update potential sum for this i atom from the interaction with this j atom. */
392 velec = _mm_and_ps(velec,cutoff_mask);
393 velecsum = _mm_add_ps(velecsum,velec);
397 fscal = _mm_and_ps(fscal,cutoff_mask);
399 /* Update vectorial force */
400 fix1 = _mm_macc_ps(dx11,fscal,fix1);
401 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
402 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
404 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
405 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
406 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
410 /**************************
411 * CALCULATE INTERACTIONS *
412 **************************/
414 if (gmx_mm_any_lt(rsq12,rcutoff2))
417 /* REACTION-FIELD ELECTROSTATICS */
418 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
419 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
421 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
423 /* Update potential sum for this i atom from the interaction with this j atom. */
424 velec = _mm_and_ps(velec,cutoff_mask);
425 velecsum = _mm_add_ps(velecsum,velec);
429 fscal = _mm_and_ps(fscal,cutoff_mask);
431 /* Update vectorial force */
432 fix1 = _mm_macc_ps(dx12,fscal,fix1);
433 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
434 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
436 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
437 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
438 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
442 /**************************
443 * CALCULATE INTERACTIONS *
444 **************************/
446 if (gmx_mm_any_lt(rsq13,rcutoff2))
449 /* REACTION-FIELD ELECTROSTATICS */
450 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
451 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
453 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
455 /* Update potential sum for this i atom from the interaction with this j atom. */
456 velec = _mm_and_ps(velec,cutoff_mask);
457 velecsum = _mm_add_ps(velecsum,velec);
461 fscal = _mm_and_ps(fscal,cutoff_mask);
463 /* Update vectorial force */
464 fix1 = _mm_macc_ps(dx13,fscal,fix1);
465 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
466 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
468 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
469 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
470 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
474 /**************************
475 * CALCULATE INTERACTIONS *
476 **************************/
478 if (gmx_mm_any_lt(rsq21,rcutoff2))
481 /* REACTION-FIELD ELECTROSTATICS */
482 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
483 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
485 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
487 /* Update potential sum for this i atom from the interaction with this j atom. */
488 velec = _mm_and_ps(velec,cutoff_mask);
489 velecsum = _mm_add_ps(velecsum,velec);
493 fscal = _mm_and_ps(fscal,cutoff_mask);
495 /* Update vectorial force */
496 fix2 = _mm_macc_ps(dx21,fscal,fix2);
497 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
498 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
500 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
501 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
502 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
506 /**************************
507 * CALCULATE INTERACTIONS *
508 **************************/
510 if (gmx_mm_any_lt(rsq22,rcutoff2))
513 /* REACTION-FIELD ELECTROSTATICS */
514 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
515 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
517 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
519 /* Update potential sum for this i atom from the interaction with this j atom. */
520 velec = _mm_and_ps(velec,cutoff_mask);
521 velecsum = _mm_add_ps(velecsum,velec);
525 fscal = _mm_and_ps(fscal,cutoff_mask);
527 /* Update vectorial force */
528 fix2 = _mm_macc_ps(dx22,fscal,fix2);
529 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
530 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
532 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
533 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
534 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
538 /**************************
539 * CALCULATE INTERACTIONS *
540 **************************/
542 if (gmx_mm_any_lt(rsq23,rcutoff2))
545 /* REACTION-FIELD ELECTROSTATICS */
546 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
547 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
549 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
551 /* Update potential sum for this i atom from the interaction with this j atom. */
552 velec = _mm_and_ps(velec,cutoff_mask);
553 velecsum = _mm_add_ps(velecsum,velec);
557 fscal = _mm_and_ps(fscal,cutoff_mask);
559 /* Update vectorial force */
560 fix2 = _mm_macc_ps(dx23,fscal,fix2);
561 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
562 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
564 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
565 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
566 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
570 /**************************
571 * CALCULATE INTERACTIONS *
572 **************************/
574 if (gmx_mm_any_lt(rsq31,rcutoff2))
577 /* REACTION-FIELD ELECTROSTATICS */
578 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
579 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
581 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
583 /* Update potential sum for this i atom from the interaction with this j atom. */
584 velec = _mm_and_ps(velec,cutoff_mask);
585 velecsum = _mm_add_ps(velecsum,velec);
589 fscal = _mm_and_ps(fscal,cutoff_mask);
591 /* Update vectorial force */
592 fix3 = _mm_macc_ps(dx31,fscal,fix3);
593 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
594 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
596 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
597 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
598 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
602 /**************************
603 * CALCULATE INTERACTIONS *
604 **************************/
606 if (gmx_mm_any_lt(rsq32,rcutoff2))
609 /* REACTION-FIELD ELECTROSTATICS */
610 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
611 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
613 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
615 /* Update potential sum for this i atom from the interaction with this j atom. */
616 velec = _mm_and_ps(velec,cutoff_mask);
617 velecsum = _mm_add_ps(velecsum,velec);
621 fscal = _mm_and_ps(fscal,cutoff_mask);
623 /* Update vectorial force */
624 fix3 = _mm_macc_ps(dx32,fscal,fix3);
625 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
626 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
628 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
629 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
630 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
634 /**************************
635 * CALCULATE INTERACTIONS *
636 **************************/
638 if (gmx_mm_any_lt(rsq33,rcutoff2))
641 /* REACTION-FIELD ELECTROSTATICS */
642 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
643 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
645 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
647 /* Update potential sum for this i atom from the interaction with this j atom. */
648 velec = _mm_and_ps(velec,cutoff_mask);
649 velecsum = _mm_add_ps(velecsum,velec);
653 fscal = _mm_and_ps(fscal,cutoff_mask);
655 /* Update vectorial force */
656 fix3 = _mm_macc_ps(dx33,fscal,fix3);
657 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
658 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
660 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
661 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
662 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
666 fjptrA = f+j_coord_offsetA;
667 fjptrB = f+j_coord_offsetB;
668 fjptrC = f+j_coord_offsetC;
669 fjptrD = f+j_coord_offsetD;
671 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
672 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
673 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
675 /* Inner loop uses 417 flops */
681 /* Get j neighbor index, and coordinate index */
682 jnrlistA = jjnr[jidx];
683 jnrlistB = jjnr[jidx+1];
684 jnrlistC = jjnr[jidx+2];
685 jnrlistD = jjnr[jidx+3];
686 /* Sign of each element will be negative for non-real atoms.
687 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
688 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
690 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
691 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
692 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
693 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
694 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
695 j_coord_offsetA = DIM*jnrA;
696 j_coord_offsetB = DIM*jnrB;
697 j_coord_offsetC = DIM*jnrC;
698 j_coord_offsetD = DIM*jnrD;
700 /* load j atom coordinates */
701 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
702 x+j_coord_offsetC,x+j_coord_offsetD,
703 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
704 &jy2,&jz2,&jx3,&jy3,&jz3);
706 /* Calculate displacement vector */
707 dx00 = _mm_sub_ps(ix0,jx0);
708 dy00 = _mm_sub_ps(iy0,jy0);
709 dz00 = _mm_sub_ps(iz0,jz0);
710 dx11 = _mm_sub_ps(ix1,jx1);
711 dy11 = _mm_sub_ps(iy1,jy1);
712 dz11 = _mm_sub_ps(iz1,jz1);
713 dx12 = _mm_sub_ps(ix1,jx2);
714 dy12 = _mm_sub_ps(iy1,jy2);
715 dz12 = _mm_sub_ps(iz1,jz2);
716 dx13 = _mm_sub_ps(ix1,jx3);
717 dy13 = _mm_sub_ps(iy1,jy3);
718 dz13 = _mm_sub_ps(iz1,jz3);
719 dx21 = _mm_sub_ps(ix2,jx1);
720 dy21 = _mm_sub_ps(iy2,jy1);
721 dz21 = _mm_sub_ps(iz2,jz1);
722 dx22 = _mm_sub_ps(ix2,jx2);
723 dy22 = _mm_sub_ps(iy2,jy2);
724 dz22 = _mm_sub_ps(iz2,jz2);
725 dx23 = _mm_sub_ps(ix2,jx3);
726 dy23 = _mm_sub_ps(iy2,jy3);
727 dz23 = _mm_sub_ps(iz2,jz3);
728 dx31 = _mm_sub_ps(ix3,jx1);
729 dy31 = _mm_sub_ps(iy3,jy1);
730 dz31 = _mm_sub_ps(iz3,jz1);
731 dx32 = _mm_sub_ps(ix3,jx2);
732 dy32 = _mm_sub_ps(iy3,jy2);
733 dz32 = _mm_sub_ps(iz3,jz2);
734 dx33 = _mm_sub_ps(ix3,jx3);
735 dy33 = _mm_sub_ps(iy3,jy3);
736 dz33 = _mm_sub_ps(iz3,jz3);
738 /* Calculate squared distance and things based on it */
739 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
740 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
741 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
742 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
743 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
744 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
745 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
746 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
747 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
748 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
750 rinv00 = gmx_mm_invsqrt_ps(rsq00);
751 rinv11 = gmx_mm_invsqrt_ps(rsq11);
752 rinv12 = gmx_mm_invsqrt_ps(rsq12);
753 rinv13 = gmx_mm_invsqrt_ps(rsq13);
754 rinv21 = gmx_mm_invsqrt_ps(rsq21);
755 rinv22 = gmx_mm_invsqrt_ps(rsq22);
756 rinv23 = gmx_mm_invsqrt_ps(rsq23);
757 rinv31 = gmx_mm_invsqrt_ps(rsq31);
758 rinv32 = gmx_mm_invsqrt_ps(rsq32);
759 rinv33 = gmx_mm_invsqrt_ps(rsq33);
761 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
762 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
763 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
764 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
765 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
766 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
767 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
768 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
769 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
771 fjx0 = _mm_setzero_ps();
772 fjy0 = _mm_setzero_ps();
773 fjz0 = _mm_setzero_ps();
774 fjx1 = _mm_setzero_ps();
775 fjy1 = _mm_setzero_ps();
776 fjz1 = _mm_setzero_ps();
777 fjx2 = _mm_setzero_ps();
778 fjy2 = _mm_setzero_ps();
779 fjz2 = _mm_setzero_ps();
780 fjx3 = _mm_setzero_ps();
781 fjy3 = _mm_setzero_ps();
782 fjz3 = _mm_setzero_ps();
784 /**************************
785 * CALCULATE INTERACTIONS *
786 **************************/
788 if (gmx_mm_any_lt(rsq00,rcutoff2))
791 r00 = _mm_mul_ps(rsq00,rinv00);
792 r00 = _mm_andnot_ps(dummy_mask,r00);
794 /* Calculate table index by multiplying r with table scale and truncate to integer */
795 rt = _mm_mul_ps(r00,vftabscale);
796 vfitab = _mm_cvttps_epi32(rt);
798 vfeps = _mm_frcz_ps(rt);
800 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
802 twovfeps = _mm_add_ps(vfeps,vfeps);
803 vfitab = _mm_slli_epi32(vfitab,3);
805 /* CUBIC SPLINE TABLE DISPERSION */
806 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
807 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
808 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
809 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
810 _MM_TRANSPOSE4_PS(Y,F,G,H);
811 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
812 VV = _mm_macc_ps(vfeps,Fp,Y);
813 vvdw6 = _mm_mul_ps(c6_00,VV);
814 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
815 fvdw6 = _mm_mul_ps(c6_00,FF);
817 /* CUBIC SPLINE TABLE REPULSION */
818 vfitab = _mm_add_epi32(vfitab,ifour);
819 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
820 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
821 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
822 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
823 _MM_TRANSPOSE4_PS(Y,F,G,H);
824 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
825 VV = _mm_macc_ps(vfeps,Fp,Y);
826 vvdw12 = _mm_mul_ps(c12_00,VV);
827 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
828 fvdw12 = _mm_mul_ps(c12_00,FF);
829 vvdw = _mm_add_ps(vvdw12,vvdw6);
830 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
832 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
834 /* Update potential sum for this i atom from the interaction with this j atom. */
835 vvdw = _mm_and_ps(vvdw,cutoff_mask);
836 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
837 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
841 fscal = _mm_and_ps(fscal,cutoff_mask);
843 fscal = _mm_andnot_ps(dummy_mask,fscal);
845 /* Update vectorial force */
846 fix0 = _mm_macc_ps(dx00,fscal,fix0);
847 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
848 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
850 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
851 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
852 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
856 /**************************
857 * CALCULATE INTERACTIONS *
858 **************************/
860 if (gmx_mm_any_lt(rsq11,rcutoff2))
863 /* REACTION-FIELD ELECTROSTATICS */
864 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
865 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
867 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
869 /* Update potential sum for this i atom from the interaction with this j atom. */
870 velec = _mm_and_ps(velec,cutoff_mask);
871 velec = _mm_andnot_ps(dummy_mask,velec);
872 velecsum = _mm_add_ps(velecsum,velec);
876 fscal = _mm_and_ps(fscal,cutoff_mask);
878 fscal = _mm_andnot_ps(dummy_mask,fscal);
880 /* Update vectorial force */
881 fix1 = _mm_macc_ps(dx11,fscal,fix1);
882 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
883 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
885 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
886 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
887 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
891 /**************************
892 * CALCULATE INTERACTIONS *
893 **************************/
895 if (gmx_mm_any_lt(rsq12,rcutoff2))
898 /* REACTION-FIELD ELECTROSTATICS */
899 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
900 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
902 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
904 /* Update potential sum for this i atom from the interaction with this j atom. */
905 velec = _mm_and_ps(velec,cutoff_mask);
906 velec = _mm_andnot_ps(dummy_mask,velec);
907 velecsum = _mm_add_ps(velecsum,velec);
911 fscal = _mm_and_ps(fscal,cutoff_mask);
913 fscal = _mm_andnot_ps(dummy_mask,fscal);
915 /* Update vectorial force */
916 fix1 = _mm_macc_ps(dx12,fscal,fix1);
917 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
918 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
920 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
921 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
922 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
926 /**************************
927 * CALCULATE INTERACTIONS *
928 **************************/
930 if (gmx_mm_any_lt(rsq13,rcutoff2))
933 /* REACTION-FIELD ELECTROSTATICS */
934 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
935 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
937 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
939 /* Update potential sum for this i atom from the interaction with this j atom. */
940 velec = _mm_and_ps(velec,cutoff_mask);
941 velec = _mm_andnot_ps(dummy_mask,velec);
942 velecsum = _mm_add_ps(velecsum,velec);
946 fscal = _mm_and_ps(fscal,cutoff_mask);
948 fscal = _mm_andnot_ps(dummy_mask,fscal);
950 /* Update vectorial force */
951 fix1 = _mm_macc_ps(dx13,fscal,fix1);
952 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
953 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
955 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
956 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
957 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
961 /**************************
962 * CALCULATE INTERACTIONS *
963 **************************/
965 if (gmx_mm_any_lt(rsq21,rcutoff2))
968 /* REACTION-FIELD ELECTROSTATICS */
969 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
970 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
972 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
974 /* Update potential sum for this i atom from the interaction with this j atom. */
975 velec = _mm_and_ps(velec,cutoff_mask);
976 velec = _mm_andnot_ps(dummy_mask,velec);
977 velecsum = _mm_add_ps(velecsum,velec);
981 fscal = _mm_and_ps(fscal,cutoff_mask);
983 fscal = _mm_andnot_ps(dummy_mask,fscal);
985 /* Update vectorial force */
986 fix2 = _mm_macc_ps(dx21,fscal,fix2);
987 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
988 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
990 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
991 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
992 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
996 /**************************
997 * CALCULATE INTERACTIONS *
998 **************************/
1000 if (gmx_mm_any_lt(rsq22,rcutoff2))
1003 /* REACTION-FIELD ELECTROSTATICS */
1004 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
1005 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1007 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1009 /* Update potential sum for this i atom from the interaction with this j atom. */
1010 velec = _mm_and_ps(velec,cutoff_mask);
1011 velec = _mm_andnot_ps(dummy_mask,velec);
1012 velecsum = _mm_add_ps(velecsum,velec);
1016 fscal = _mm_and_ps(fscal,cutoff_mask);
1018 fscal = _mm_andnot_ps(dummy_mask,fscal);
1020 /* Update vectorial force */
1021 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1022 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1023 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1025 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1026 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1027 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1031 /**************************
1032 * CALCULATE INTERACTIONS *
1033 **************************/
1035 if (gmx_mm_any_lt(rsq23,rcutoff2))
1038 /* REACTION-FIELD ELECTROSTATICS */
1039 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
1040 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1042 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1044 /* Update potential sum for this i atom from the interaction with this j atom. */
1045 velec = _mm_and_ps(velec,cutoff_mask);
1046 velec = _mm_andnot_ps(dummy_mask,velec);
1047 velecsum = _mm_add_ps(velecsum,velec);
1051 fscal = _mm_and_ps(fscal,cutoff_mask);
1053 fscal = _mm_andnot_ps(dummy_mask,fscal);
1055 /* Update vectorial force */
1056 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1057 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1058 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1060 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1061 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1062 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1066 /**************************
1067 * CALCULATE INTERACTIONS *
1068 **************************/
1070 if (gmx_mm_any_lt(rsq31,rcutoff2))
1073 /* REACTION-FIELD ELECTROSTATICS */
1074 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
1075 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1077 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1079 /* Update potential sum for this i atom from the interaction with this j atom. */
1080 velec = _mm_and_ps(velec,cutoff_mask);
1081 velec = _mm_andnot_ps(dummy_mask,velec);
1082 velecsum = _mm_add_ps(velecsum,velec);
1086 fscal = _mm_and_ps(fscal,cutoff_mask);
1088 fscal = _mm_andnot_ps(dummy_mask,fscal);
1090 /* Update vectorial force */
1091 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1092 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1093 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1095 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1096 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1097 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1101 /**************************
1102 * CALCULATE INTERACTIONS *
1103 **************************/
1105 if (gmx_mm_any_lt(rsq32,rcutoff2))
1108 /* REACTION-FIELD ELECTROSTATICS */
1109 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
1110 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1112 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1114 /* Update potential sum for this i atom from the interaction with this j atom. */
1115 velec = _mm_and_ps(velec,cutoff_mask);
1116 velec = _mm_andnot_ps(dummy_mask,velec);
1117 velecsum = _mm_add_ps(velecsum,velec);
1121 fscal = _mm_and_ps(fscal,cutoff_mask);
1123 fscal = _mm_andnot_ps(dummy_mask,fscal);
1125 /* Update vectorial force */
1126 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1127 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1128 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1130 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1131 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1132 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1136 /**************************
1137 * CALCULATE INTERACTIONS *
1138 **************************/
1140 if (gmx_mm_any_lt(rsq33,rcutoff2))
1143 /* REACTION-FIELD ELECTROSTATICS */
1144 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
1145 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1147 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1149 /* Update potential sum for this i atom from the interaction with this j atom. */
1150 velec = _mm_and_ps(velec,cutoff_mask);
1151 velec = _mm_andnot_ps(dummy_mask,velec);
1152 velecsum = _mm_add_ps(velecsum,velec);
1156 fscal = _mm_and_ps(fscal,cutoff_mask);
1158 fscal = _mm_andnot_ps(dummy_mask,fscal);
1160 /* Update vectorial force */
1161 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1162 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1163 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1165 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1166 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1167 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1171 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1172 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1173 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1174 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1176 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1177 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1178 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1180 /* Inner loop uses 418 flops */
1183 /* End of innermost loop */
1185 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1186 f+i_coord_offset,fshift+i_shift_offset);
1189 /* Update potential energies */
1190 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1191 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1193 /* Increment number of inner iterations */
1194 inneriter += j_index_end - j_index_start;
1196 /* Outer loop uses 26 flops */
1199 /* Increment number of outer iterations */
1202 /* Update outer/inner flops */
1204 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*418);
1207 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1208 * Electrostatics interaction: ReactionField
1209 * VdW interaction: CubicSplineTable
1210 * Geometry: Water4-Water4
1211 * Calculate force/pot: Force
1214 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1215 (t_nblist * gmx_restrict nlist,
1216 rvec * gmx_restrict xx,
1217 rvec * gmx_restrict ff,
1218 t_forcerec * gmx_restrict fr,
1219 t_mdatoms * gmx_restrict mdatoms,
1220 nb_kernel_data_t * gmx_restrict kernel_data,
1221 t_nrnb * gmx_restrict nrnb)
1223 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1224 * just 0 for non-waters.
1225 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1226 * jnr indices corresponding to data put in the four positions in the SIMD register.
1228 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1229 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1230 int jnrA,jnrB,jnrC,jnrD;
1231 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1232 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1233 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1234 real rcutoff_scalar;
1235 real *shiftvec,*fshift,*x,*f;
1236 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1237 real scratch[4*DIM];
1238 __m128 fscal,rcutoff,rcutoff2,jidxall;
1240 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1242 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1244 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1246 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1247 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1248 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1249 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1250 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1251 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1252 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1253 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1254 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1255 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1256 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1257 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1258 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1259 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1260 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1261 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1262 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1263 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1264 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1265 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1268 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1271 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1272 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1274 __m128i ifour = _mm_set1_epi32(4);
1275 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1277 __m128 dummy_mask,cutoff_mask;
1278 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1279 __m128 one = _mm_set1_ps(1.0);
1280 __m128 two = _mm_set1_ps(2.0);
1286 jindex = nlist->jindex;
1288 shiftidx = nlist->shift;
1290 shiftvec = fr->shift_vec[0];
1291 fshift = fr->fshift[0];
1292 facel = _mm_set1_ps(fr->epsfac);
1293 charge = mdatoms->chargeA;
1294 krf = _mm_set1_ps(fr->ic->k_rf);
1295 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1296 crf = _mm_set1_ps(fr->ic->c_rf);
1297 nvdwtype = fr->ntype;
1298 vdwparam = fr->nbfp;
1299 vdwtype = mdatoms->typeA;
1301 vftab = kernel_data->table_vdw->data;
1302 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1304 /* Setup water-specific parameters */
1305 inr = nlist->iinr[0];
1306 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1307 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1308 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1309 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1311 jq1 = _mm_set1_ps(charge[inr+1]);
1312 jq2 = _mm_set1_ps(charge[inr+2]);
1313 jq3 = _mm_set1_ps(charge[inr+3]);
1314 vdwjidx0A = 2*vdwtype[inr+0];
1315 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1316 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1317 qq11 = _mm_mul_ps(iq1,jq1);
1318 qq12 = _mm_mul_ps(iq1,jq2);
1319 qq13 = _mm_mul_ps(iq1,jq3);
1320 qq21 = _mm_mul_ps(iq2,jq1);
1321 qq22 = _mm_mul_ps(iq2,jq2);
1322 qq23 = _mm_mul_ps(iq2,jq3);
1323 qq31 = _mm_mul_ps(iq3,jq1);
1324 qq32 = _mm_mul_ps(iq3,jq2);
1325 qq33 = _mm_mul_ps(iq3,jq3);
1327 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1328 rcutoff_scalar = fr->rcoulomb;
1329 rcutoff = _mm_set1_ps(rcutoff_scalar);
1330 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1332 /* Avoid stupid compiler warnings */
1333 jnrA = jnrB = jnrC = jnrD = 0;
1334 j_coord_offsetA = 0;
1335 j_coord_offsetB = 0;
1336 j_coord_offsetC = 0;
1337 j_coord_offsetD = 0;
1342 for(iidx=0;iidx<4*DIM;iidx++)
1344 scratch[iidx] = 0.0;
1347 /* Start outer loop over neighborlists */
1348 for(iidx=0; iidx<nri; iidx++)
1350 /* Load shift vector for this list */
1351 i_shift_offset = DIM*shiftidx[iidx];
1353 /* Load limits for loop over neighbors */
1354 j_index_start = jindex[iidx];
1355 j_index_end = jindex[iidx+1];
1357 /* Get outer coordinate index */
1359 i_coord_offset = DIM*inr;
1361 /* Load i particle coords and add shift vector */
1362 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1363 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1365 fix0 = _mm_setzero_ps();
1366 fiy0 = _mm_setzero_ps();
1367 fiz0 = _mm_setzero_ps();
1368 fix1 = _mm_setzero_ps();
1369 fiy1 = _mm_setzero_ps();
1370 fiz1 = _mm_setzero_ps();
1371 fix2 = _mm_setzero_ps();
1372 fiy2 = _mm_setzero_ps();
1373 fiz2 = _mm_setzero_ps();
1374 fix3 = _mm_setzero_ps();
1375 fiy3 = _mm_setzero_ps();
1376 fiz3 = _mm_setzero_ps();
1378 /* Start inner kernel loop */
1379 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1382 /* Get j neighbor index, and coordinate index */
1384 jnrB = jjnr[jidx+1];
1385 jnrC = jjnr[jidx+2];
1386 jnrD = jjnr[jidx+3];
1387 j_coord_offsetA = DIM*jnrA;
1388 j_coord_offsetB = DIM*jnrB;
1389 j_coord_offsetC = DIM*jnrC;
1390 j_coord_offsetD = DIM*jnrD;
1392 /* load j atom coordinates */
1393 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1394 x+j_coord_offsetC,x+j_coord_offsetD,
1395 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1396 &jy2,&jz2,&jx3,&jy3,&jz3);
1398 /* Calculate displacement vector */
1399 dx00 = _mm_sub_ps(ix0,jx0);
1400 dy00 = _mm_sub_ps(iy0,jy0);
1401 dz00 = _mm_sub_ps(iz0,jz0);
1402 dx11 = _mm_sub_ps(ix1,jx1);
1403 dy11 = _mm_sub_ps(iy1,jy1);
1404 dz11 = _mm_sub_ps(iz1,jz1);
1405 dx12 = _mm_sub_ps(ix1,jx2);
1406 dy12 = _mm_sub_ps(iy1,jy2);
1407 dz12 = _mm_sub_ps(iz1,jz2);
1408 dx13 = _mm_sub_ps(ix1,jx3);
1409 dy13 = _mm_sub_ps(iy1,jy3);
1410 dz13 = _mm_sub_ps(iz1,jz3);
1411 dx21 = _mm_sub_ps(ix2,jx1);
1412 dy21 = _mm_sub_ps(iy2,jy1);
1413 dz21 = _mm_sub_ps(iz2,jz1);
1414 dx22 = _mm_sub_ps(ix2,jx2);
1415 dy22 = _mm_sub_ps(iy2,jy2);
1416 dz22 = _mm_sub_ps(iz2,jz2);
1417 dx23 = _mm_sub_ps(ix2,jx3);
1418 dy23 = _mm_sub_ps(iy2,jy3);
1419 dz23 = _mm_sub_ps(iz2,jz3);
1420 dx31 = _mm_sub_ps(ix3,jx1);
1421 dy31 = _mm_sub_ps(iy3,jy1);
1422 dz31 = _mm_sub_ps(iz3,jz1);
1423 dx32 = _mm_sub_ps(ix3,jx2);
1424 dy32 = _mm_sub_ps(iy3,jy2);
1425 dz32 = _mm_sub_ps(iz3,jz2);
1426 dx33 = _mm_sub_ps(ix3,jx3);
1427 dy33 = _mm_sub_ps(iy3,jy3);
1428 dz33 = _mm_sub_ps(iz3,jz3);
1430 /* Calculate squared distance and things based on it */
1431 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1432 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1433 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1434 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1435 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1436 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1437 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1438 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1439 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1440 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1442 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1443 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1444 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1445 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1446 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1447 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1448 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1449 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1450 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1451 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1453 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1454 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1455 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1456 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1457 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1458 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1459 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1460 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1461 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1463 fjx0 = _mm_setzero_ps();
1464 fjy0 = _mm_setzero_ps();
1465 fjz0 = _mm_setzero_ps();
1466 fjx1 = _mm_setzero_ps();
1467 fjy1 = _mm_setzero_ps();
1468 fjz1 = _mm_setzero_ps();
1469 fjx2 = _mm_setzero_ps();
1470 fjy2 = _mm_setzero_ps();
1471 fjz2 = _mm_setzero_ps();
1472 fjx3 = _mm_setzero_ps();
1473 fjy3 = _mm_setzero_ps();
1474 fjz3 = _mm_setzero_ps();
1476 /**************************
1477 * CALCULATE INTERACTIONS *
1478 **************************/
1480 if (gmx_mm_any_lt(rsq00,rcutoff2))
1483 r00 = _mm_mul_ps(rsq00,rinv00);
1485 /* Calculate table index by multiplying r with table scale and truncate to integer */
1486 rt = _mm_mul_ps(r00,vftabscale);
1487 vfitab = _mm_cvttps_epi32(rt);
1489 vfeps = _mm_frcz_ps(rt);
1491 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1493 twovfeps = _mm_add_ps(vfeps,vfeps);
1494 vfitab = _mm_slli_epi32(vfitab,3);
1496 /* CUBIC SPLINE TABLE DISPERSION */
1497 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1498 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1499 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1500 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1501 _MM_TRANSPOSE4_PS(Y,F,G,H);
1502 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1503 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1504 fvdw6 = _mm_mul_ps(c6_00,FF);
1506 /* CUBIC SPLINE TABLE REPULSION */
1507 vfitab = _mm_add_epi32(vfitab,ifour);
1508 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1509 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1510 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1511 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1512 _MM_TRANSPOSE4_PS(Y,F,G,H);
1513 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1514 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1515 fvdw12 = _mm_mul_ps(c12_00,FF);
1516 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1518 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1522 fscal = _mm_and_ps(fscal,cutoff_mask);
1524 /* Update vectorial force */
1525 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1526 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1527 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1529 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1530 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1531 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1535 /**************************
1536 * CALCULATE INTERACTIONS *
1537 **************************/
1539 if (gmx_mm_any_lt(rsq11,rcutoff2))
1542 /* REACTION-FIELD ELECTROSTATICS */
1543 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1545 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1549 fscal = _mm_and_ps(fscal,cutoff_mask);
1551 /* Update vectorial force */
1552 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1553 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1554 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1556 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1557 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1558 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1562 /**************************
1563 * CALCULATE INTERACTIONS *
1564 **************************/
1566 if (gmx_mm_any_lt(rsq12,rcutoff2))
1569 /* REACTION-FIELD ELECTROSTATICS */
1570 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1572 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1576 fscal = _mm_and_ps(fscal,cutoff_mask);
1578 /* Update vectorial force */
1579 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1580 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1581 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1583 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1584 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1585 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1589 /**************************
1590 * CALCULATE INTERACTIONS *
1591 **************************/
1593 if (gmx_mm_any_lt(rsq13,rcutoff2))
1596 /* REACTION-FIELD ELECTROSTATICS */
1597 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1599 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1603 fscal = _mm_and_ps(fscal,cutoff_mask);
1605 /* Update vectorial force */
1606 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1607 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1608 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1610 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1611 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1612 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1616 /**************************
1617 * CALCULATE INTERACTIONS *
1618 **************************/
1620 if (gmx_mm_any_lt(rsq21,rcutoff2))
1623 /* REACTION-FIELD ELECTROSTATICS */
1624 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1626 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1630 fscal = _mm_and_ps(fscal,cutoff_mask);
1632 /* Update vectorial force */
1633 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1634 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1635 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1637 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1638 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1639 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1643 /**************************
1644 * CALCULATE INTERACTIONS *
1645 **************************/
1647 if (gmx_mm_any_lt(rsq22,rcutoff2))
1650 /* REACTION-FIELD ELECTROSTATICS */
1651 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1653 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1657 fscal = _mm_and_ps(fscal,cutoff_mask);
1659 /* Update vectorial force */
1660 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1661 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1662 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1664 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1665 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1666 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1670 /**************************
1671 * CALCULATE INTERACTIONS *
1672 **************************/
1674 if (gmx_mm_any_lt(rsq23,rcutoff2))
1677 /* REACTION-FIELD ELECTROSTATICS */
1678 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1680 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1684 fscal = _mm_and_ps(fscal,cutoff_mask);
1686 /* Update vectorial force */
1687 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1688 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1689 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1691 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1692 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1693 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1697 /**************************
1698 * CALCULATE INTERACTIONS *
1699 **************************/
1701 if (gmx_mm_any_lt(rsq31,rcutoff2))
1704 /* REACTION-FIELD ELECTROSTATICS */
1705 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1707 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1711 fscal = _mm_and_ps(fscal,cutoff_mask);
1713 /* Update vectorial force */
1714 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1715 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1716 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1718 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1719 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1720 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1724 /**************************
1725 * CALCULATE INTERACTIONS *
1726 **************************/
1728 if (gmx_mm_any_lt(rsq32,rcutoff2))
1731 /* REACTION-FIELD ELECTROSTATICS */
1732 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1734 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1738 fscal = _mm_and_ps(fscal,cutoff_mask);
1740 /* Update vectorial force */
1741 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1742 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1743 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1745 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1746 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1747 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1751 /**************************
1752 * CALCULATE INTERACTIONS *
1753 **************************/
1755 if (gmx_mm_any_lt(rsq33,rcutoff2))
1758 /* REACTION-FIELD ELECTROSTATICS */
1759 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1761 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1765 fscal = _mm_and_ps(fscal,cutoff_mask);
1767 /* Update vectorial force */
1768 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1769 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1770 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1772 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1773 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1774 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1778 fjptrA = f+j_coord_offsetA;
1779 fjptrB = f+j_coord_offsetB;
1780 fjptrC = f+j_coord_offsetC;
1781 fjptrD = f+j_coord_offsetD;
1783 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1784 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1785 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1787 /* Inner loop uses 354 flops */
1790 if(jidx<j_index_end)
1793 /* Get j neighbor index, and coordinate index */
1794 jnrlistA = jjnr[jidx];
1795 jnrlistB = jjnr[jidx+1];
1796 jnrlistC = jjnr[jidx+2];
1797 jnrlistD = jjnr[jidx+3];
1798 /* Sign of each element will be negative for non-real atoms.
1799 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1800 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1802 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1803 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1804 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1805 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1806 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1807 j_coord_offsetA = DIM*jnrA;
1808 j_coord_offsetB = DIM*jnrB;
1809 j_coord_offsetC = DIM*jnrC;
1810 j_coord_offsetD = DIM*jnrD;
1812 /* load j atom coordinates */
1813 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1814 x+j_coord_offsetC,x+j_coord_offsetD,
1815 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1816 &jy2,&jz2,&jx3,&jy3,&jz3);
1818 /* Calculate displacement vector */
1819 dx00 = _mm_sub_ps(ix0,jx0);
1820 dy00 = _mm_sub_ps(iy0,jy0);
1821 dz00 = _mm_sub_ps(iz0,jz0);
1822 dx11 = _mm_sub_ps(ix1,jx1);
1823 dy11 = _mm_sub_ps(iy1,jy1);
1824 dz11 = _mm_sub_ps(iz1,jz1);
1825 dx12 = _mm_sub_ps(ix1,jx2);
1826 dy12 = _mm_sub_ps(iy1,jy2);
1827 dz12 = _mm_sub_ps(iz1,jz2);
1828 dx13 = _mm_sub_ps(ix1,jx3);
1829 dy13 = _mm_sub_ps(iy1,jy3);
1830 dz13 = _mm_sub_ps(iz1,jz3);
1831 dx21 = _mm_sub_ps(ix2,jx1);
1832 dy21 = _mm_sub_ps(iy2,jy1);
1833 dz21 = _mm_sub_ps(iz2,jz1);
1834 dx22 = _mm_sub_ps(ix2,jx2);
1835 dy22 = _mm_sub_ps(iy2,jy2);
1836 dz22 = _mm_sub_ps(iz2,jz2);
1837 dx23 = _mm_sub_ps(ix2,jx3);
1838 dy23 = _mm_sub_ps(iy2,jy3);
1839 dz23 = _mm_sub_ps(iz2,jz3);
1840 dx31 = _mm_sub_ps(ix3,jx1);
1841 dy31 = _mm_sub_ps(iy3,jy1);
1842 dz31 = _mm_sub_ps(iz3,jz1);
1843 dx32 = _mm_sub_ps(ix3,jx2);
1844 dy32 = _mm_sub_ps(iy3,jy2);
1845 dz32 = _mm_sub_ps(iz3,jz2);
1846 dx33 = _mm_sub_ps(ix3,jx3);
1847 dy33 = _mm_sub_ps(iy3,jy3);
1848 dz33 = _mm_sub_ps(iz3,jz3);
1850 /* Calculate squared distance and things based on it */
1851 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1852 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1853 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1854 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1855 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1856 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1857 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1858 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1859 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1860 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1862 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1863 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1864 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1865 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1866 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1867 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1868 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1869 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1870 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1871 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1873 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1874 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1875 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1876 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1877 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1878 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1879 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1880 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1881 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1883 fjx0 = _mm_setzero_ps();
1884 fjy0 = _mm_setzero_ps();
1885 fjz0 = _mm_setzero_ps();
1886 fjx1 = _mm_setzero_ps();
1887 fjy1 = _mm_setzero_ps();
1888 fjz1 = _mm_setzero_ps();
1889 fjx2 = _mm_setzero_ps();
1890 fjy2 = _mm_setzero_ps();
1891 fjz2 = _mm_setzero_ps();
1892 fjx3 = _mm_setzero_ps();
1893 fjy3 = _mm_setzero_ps();
1894 fjz3 = _mm_setzero_ps();
1896 /**************************
1897 * CALCULATE INTERACTIONS *
1898 **************************/
1900 if (gmx_mm_any_lt(rsq00,rcutoff2))
1903 r00 = _mm_mul_ps(rsq00,rinv00);
1904 r00 = _mm_andnot_ps(dummy_mask,r00);
1906 /* Calculate table index by multiplying r with table scale and truncate to integer */
1907 rt = _mm_mul_ps(r00,vftabscale);
1908 vfitab = _mm_cvttps_epi32(rt);
1910 vfeps = _mm_frcz_ps(rt);
1912 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1914 twovfeps = _mm_add_ps(vfeps,vfeps);
1915 vfitab = _mm_slli_epi32(vfitab,3);
1917 /* CUBIC SPLINE TABLE DISPERSION */
1918 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1919 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1920 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1921 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1922 _MM_TRANSPOSE4_PS(Y,F,G,H);
1923 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1924 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1925 fvdw6 = _mm_mul_ps(c6_00,FF);
1927 /* CUBIC SPLINE TABLE REPULSION */
1928 vfitab = _mm_add_epi32(vfitab,ifour);
1929 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1930 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1931 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1932 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1933 _MM_TRANSPOSE4_PS(Y,F,G,H);
1934 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1935 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1936 fvdw12 = _mm_mul_ps(c12_00,FF);
1937 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1939 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1943 fscal = _mm_and_ps(fscal,cutoff_mask);
1945 fscal = _mm_andnot_ps(dummy_mask,fscal);
1947 /* Update vectorial force */
1948 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1949 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1950 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1952 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1953 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1954 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1958 /**************************
1959 * CALCULATE INTERACTIONS *
1960 **************************/
1962 if (gmx_mm_any_lt(rsq11,rcutoff2))
1965 /* REACTION-FIELD ELECTROSTATICS */
1966 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1968 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1972 fscal = _mm_and_ps(fscal,cutoff_mask);
1974 fscal = _mm_andnot_ps(dummy_mask,fscal);
1976 /* Update vectorial force */
1977 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1978 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1979 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1981 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1982 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1983 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1987 /**************************
1988 * CALCULATE INTERACTIONS *
1989 **************************/
1991 if (gmx_mm_any_lt(rsq12,rcutoff2))
1994 /* REACTION-FIELD ELECTROSTATICS */
1995 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1997 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2001 fscal = _mm_and_ps(fscal,cutoff_mask);
2003 fscal = _mm_andnot_ps(dummy_mask,fscal);
2005 /* Update vectorial force */
2006 fix1 = _mm_macc_ps(dx12,fscal,fix1);
2007 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
2008 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
2010 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
2011 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
2012 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
2016 /**************************
2017 * CALCULATE INTERACTIONS *
2018 **************************/
2020 if (gmx_mm_any_lt(rsq13,rcutoff2))
2023 /* REACTION-FIELD ELECTROSTATICS */
2024 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
2026 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
2030 fscal = _mm_and_ps(fscal,cutoff_mask);
2032 fscal = _mm_andnot_ps(dummy_mask,fscal);
2034 /* Update vectorial force */
2035 fix1 = _mm_macc_ps(dx13,fscal,fix1);
2036 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
2037 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
2039 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
2040 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
2041 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
2045 /**************************
2046 * CALCULATE INTERACTIONS *
2047 **************************/
2049 if (gmx_mm_any_lt(rsq21,rcutoff2))
2052 /* REACTION-FIELD ELECTROSTATICS */
2053 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
2055 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2059 fscal = _mm_and_ps(fscal,cutoff_mask);
2061 fscal = _mm_andnot_ps(dummy_mask,fscal);
2063 /* Update vectorial force */
2064 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2065 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2066 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2068 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2069 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2070 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2074 /**************************
2075 * CALCULATE INTERACTIONS *
2076 **************************/
2078 if (gmx_mm_any_lt(rsq22,rcutoff2))
2081 /* REACTION-FIELD ELECTROSTATICS */
2082 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
2084 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2088 fscal = _mm_and_ps(fscal,cutoff_mask);
2090 fscal = _mm_andnot_ps(dummy_mask,fscal);
2092 /* Update vectorial force */
2093 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2094 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2095 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2097 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2098 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2099 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2103 /**************************
2104 * CALCULATE INTERACTIONS *
2105 **************************/
2107 if (gmx_mm_any_lt(rsq23,rcutoff2))
2110 /* REACTION-FIELD ELECTROSTATICS */
2111 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
2113 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2117 fscal = _mm_and_ps(fscal,cutoff_mask);
2119 fscal = _mm_andnot_ps(dummy_mask,fscal);
2121 /* Update vectorial force */
2122 fix2 = _mm_macc_ps(dx23,fscal,fix2);
2123 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
2124 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
2126 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
2127 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
2128 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
2132 /**************************
2133 * CALCULATE INTERACTIONS *
2134 **************************/
2136 if (gmx_mm_any_lt(rsq31,rcutoff2))
2139 /* REACTION-FIELD ELECTROSTATICS */
2140 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
2142 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2146 fscal = _mm_and_ps(fscal,cutoff_mask);
2148 fscal = _mm_andnot_ps(dummy_mask,fscal);
2150 /* Update vectorial force */
2151 fix3 = _mm_macc_ps(dx31,fscal,fix3);
2152 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
2153 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
2155 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
2156 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
2157 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
2161 /**************************
2162 * CALCULATE INTERACTIONS *
2163 **************************/
2165 if (gmx_mm_any_lt(rsq32,rcutoff2))
2168 /* REACTION-FIELD ELECTROSTATICS */
2169 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
2171 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2175 fscal = _mm_and_ps(fscal,cutoff_mask);
2177 fscal = _mm_andnot_ps(dummy_mask,fscal);
2179 /* Update vectorial force */
2180 fix3 = _mm_macc_ps(dx32,fscal,fix3);
2181 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
2182 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2184 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2185 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2186 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2190 /**************************
2191 * CALCULATE INTERACTIONS *
2192 **************************/
2194 if (gmx_mm_any_lt(rsq33,rcutoff2))
2197 /* REACTION-FIELD ELECTROSTATICS */
2198 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
2200 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2204 fscal = _mm_and_ps(fscal,cutoff_mask);
2206 fscal = _mm_andnot_ps(dummy_mask,fscal);
2208 /* Update vectorial force */
2209 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2210 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2211 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2213 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2214 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2215 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2219 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2220 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2221 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2222 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2224 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2225 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2226 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2228 /* Inner loop uses 355 flops */
2231 /* End of innermost loop */
2233 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2234 f+i_coord_offset,fshift+i_shift_offset);
2236 /* Increment number of inner iterations */
2237 inneriter += j_index_end - j_index_start;
2239 /* Outer loop uses 24 flops */
2242 /* Increment number of outer iterations */
2245 /* Update outer/inner flops */
2247 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*355);