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_ElecEwSh_VdwLJSh_GeomW4W4_VF_avx_128_fma_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEwSh_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);
104 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
105 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
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 nvdwtype = fr->ntype;
126 vdwtype = mdatoms->typeA;
128 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
129 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
130 beta2 = _mm_mul_ps(beta,beta);
131 beta3 = _mm_mul_ps(beta,beta2);
132 ewtab = fr->ic->tabq_coul_FDV0;
133 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
134 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
136 /* Setup water-specific parameters */
137 inr = nlist->iinr[0];
138 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
139 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
140 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
141 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
143 jq1 = _mm_set1_ps(charge[inr+1]);
144 jq2 = _mm_set1_ps(charge[inr+2]);
145 jq3 = _mm_set1_ps(charge[inr+3]);
146 vdwjidx0A = 2*vdwtype[inr+0];
147 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
148 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
149 qq11 = _mm_mul_ps(iq1,jq1);
150 qq12 = _mm_mul_ps(iq1,jq2);
151 qq13 = _mm_mul_ps(iq1,jq3);
152 qq21 = _mm_mul_ps(iq2,jq1);
153 qq22 = _mm_mul_ps(iq2,jq2);
154 qq23 = _mm_mul_ps(iq2,jq3);
155 qq31 = _mm_mul_ps(iq3,jq1);
156 qq32 = _mm_mul_ps(iq3,jq2);
157 qq33 = _mm_mul_ps(iq3,jq3);
159 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
160 rcutoff_scalar = fr->rcoulomb;
161 rcutoff = _mm_set1_ps(rcutoff_scalar);
162 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
164 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
165 rvdw = _mm_set1_ps(fr->rvdw);
167 /* Avoid stupid compiler warnings */
168 jnrA = jnrB = jnrC = jnrD = 0;
177 for(iidx=0;iidx<4*DIM;iidx++)
182 /* Start outer loop over neighborlists */
183 for(iidx=0; iidx<nri; iidx++)
185 /* Load shift vector for this list */
186 i_shift_offset = DIM*shiftidx[iidx];
188 /* Load limits for loop over neighbors */
189 j_index_start = jindex[iidx];
190 j_index_end = jindex[iidx+1];
192 /* Get outer coordinate index */
194 i_coord_offset = DIM*inr;
196 /* Load i particle coords and add shift vector */
197 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
198 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
200 fix0 = _mm_setzero_ps();
201 fiy0 = _mm_setzero_ps();
202 fiz0 = _mm_setzero_ps();
203 fix1 = _mm_setzero_ps();
204 fiy1 = _mm_setzero_ps();
205 fiz1 = _mm_setzero_ps();
206 fix2 = _mm_setzero_ps();
207 fiy2 = _mm_setzero_ps();
208 fiz2 = _mm_setzero_ps();
209 fix3 = _mm_setzero_ps();
210 fiy3 = _mm_setzero_ps();
211 fiz3 = _mm_setzero_ps();
213 /* Reset potential sums */
214 velecsum = _mm_setzero_ps();
215 vvdwsum = _mm_setzero_ps();
217 /* Start inner kernel loop */
218 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
221 /* Get j neighbor index, and coordinate index */
226 j_coord_offsetA = DIM*jnrA;
227 j_coord_offsetB = DIM*jnrB;
228 j_coord_offsetC = DIM*jnrC;
229 j_coord_offsetD = DIM*jnrD;
231 /* load j atom coordinates */
232 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
233 x+j_coord_offsetC,x+j_coord_offsetD,
234 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
235 &jy2,&jz2,&jx3,&jy3,&jz3);
237 /* Calculate displacement vector */
238 dx00 = _mm_sub_ps(ix0,jx0);
239 dy00 = _mm_sub_ps(iy0,jy0);
240 dz00 = _mm_sub_ps(iz0,jz0);
241 dx11 = _mm_sub_ps(ix1,jx1);
242 dy11 = _mm_sub_ps(iy1,jy1);
243 dz11 = _mm_sub_ps(iz1,jz1);
244 dx12 = _mm_sub_ps(ix1,jx2);
245 dy12 = _mm_sub_ps(iy1,jy2);
246 dz12 = _mm_sub_ps(iz1,jz2);
247 dx13 = _mm_sub_ps(ix1,jx3);
248 dy13 = _mm_sub_ps(iy1,jy3);
249 dz13 = _mm_sub_ps(iz1,jz3);
250 dx21 = _mm_sub_ps(ix2,jx1);
251 dy21 = _mm_sub_ps(iy2,jy1);
252 dz21 = _mm_sub_ps(iz2,jz1);
253 dx22 = _mm_sub_ps(ix2,jx2);
254 dy22 = _mm_sub_ps(iy2,jy2);
255 dz22 = _mm_sub_ps(iz2,jz2);
256 dx23 = _mm_sub_ps(ix2,jx3);
257 dy23 = _mm_sub_ps(iy2,jy3);
258 dz23 = _mm_sub_ps(iz2,jz3);
259 dx31 = _mm_sub_ps(ix3,jx1);
260 dy31 = _mm_sub_ps(iy3,jy1);
261 dz31 = _mm_sub_ps(iz3,jz1);
262 dx32 = _mm_sub_ps(ix3,jx2);
263 dy32 = _mm_sub_ps(iy3,jy2);
264 dz32 = _mm_sub_ps(iz3,jz2);
265 dx33 = _mm_sub_ps(ix3,jx3);
266 dy33 = _mm_sub_ps(iy3,jy3);
267 dz33 = _mm_sub_ps(iz3,jz3);
269 /* Calculate squared distance and things based on it */
270 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
271 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
272 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
273 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
274 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
275 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
276 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
277 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
278 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
279 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
281 rinv11 = gmx_mm_invsqrt_ps(rsq11);
282 rinv12 = gmx_mm_invsqrt_ps(rsq12);
283 rinv13 = gmx_mm_invsqrt_ps(rsq13);
284 rinv21 = gmx_mm_invsqrt_ps(rsq21);
285 rinv22 = gmx_mm_invsqrt_ps(rsq22);
286 rinv23 = gmx_mm_invsqrt_ps(rsq23);
287 rinv31 = gmx_mm_invsqrt_ps(rsq31);
288 rinv32 = gmx_mm_invsqrt_ps(rsq32);
289 rinv33 = gmx_mm_invsqrt_ps(rsq33);
291 rinvsq00 = gmx_mm_inv_ps(rsq00);
292 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
293 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
294 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
295 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
296 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
297 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
298 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
299 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
300 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
302 fjx0 = _mm_setzero_ps();
303 fjy0 = _mm_setzero_ps();
304 fjz0 = _mm_setzero_ps();
305 fjx1 = _mm_setzero_ps();
306 fjy1 = _mm_setzero_ps();
307 fjz1 = _mm_setzero_ps();
308 fjx2 = _mm_setzero_ps();
309 fjy2 = _mm_setzero_ps();
310 fjz2 = _mm_setzero_ps();
311 fjx3 = _mm_setzero_ps();
312 fjy3 = _mm_setzero_ps();
313 fjz3 = _mm_setzero_ps();
315 /**************************
316 * CALCULATE INTERACTIONS *
317 **************************/
319 if (gmx_mm_any_lt(rsq00,rcutoff2))
322 /* LENNARD-JONES DISPERSION/REPULSION */
324 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
325 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
326 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
327 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
328 _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
329 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
331 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 vvdw = _mm_and_ps(vvdw,cutoff_mask);
335 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
339 fscal = _mm_and_ps(fscal,cutoff_mask);
341 /* Update vectorial force */
342 fix0 = _mm_macc_ps(dx00,fscal,fix0);
343 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
344 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
346 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
347 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
348 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
352 /**************************
353 * CALCULATE INTERACTIONS *
354 **************************/
356 if (gmx_mm_any_lt(rsq11,rcutoff2))
359 r11 = _mm_mul_ps(rsq11,rinv11);
361 /* EWALD ELECTROSTATICS */
363 /* Analytical PME correction */
364 zeta2 = _mm_mul_ps(beta2,rsq11);
365 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
366 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
367 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
368 felec = _mm_mul_ps(qq11,felec);
369 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
370 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv11,sh_ewald));
371 velec = _mm_mul_ps(qq11,velec);
373 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
375 /* Update potential sum for this i atom from the interaction with this j atom. */
376 velec = _mm_and_ps(velec,cutoff_mask);
377 velecsum = _mm_add_ps(velecsum,velec);
381 fscal = _mm_and_ps(fscal,cutoff_mask);
383 /* Update vectorial force */
384 fix1 = _mm_macc_ps(dx11,fscal,fix1);
385 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
386 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
388 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
389 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
390 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
394 /**************************
395 * CALCULATE INTERACTIONS *
396 **************************/
398 if (gmx_mm_any_lt(rsq12,rcutoff2))
401 r12 = _mm_mul_ps(rsq12,rinv12);
403 /* EWALD ELECTROSTATICS */
405 /* Analytical PME correction */
406 zeta2 = _mm_mul_ps(beta2,rsq12);
407 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
408 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
409 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
410 felec = _mm_mul_ps(qq12,felec);
411 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
412 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv12,sh_ewald));
413 velec = _mm_mul_ps(qq12,velec);
415 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
417 /* Update potential sum for this i atom from the interaction with this j atom. */
418 velec = _mm_and_ps(velec,cutoff_mask);
419 velecsum = _mm_add_ps(velecsum,velec);
423 fscal = _mm_and_ps(fscal,cutoff_mask);
425 /* Update vectorial force */
426 fix1 = _mm_macc_ps(dx12,fscal,fix1);
427 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
428 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
430 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
431 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
432 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
436 /**************************
437 * CALCULATE INTERACTIONS *
438 **************************/
440 if (gmx_mm_any_lt(rsq13,rcutoff2))
443 r13 = _mm_mul_ps(rsq13,rinv13);
445 /* EWALD ELECTROSTATICS */
447 /* Analytical PME correction */
448 zeta2 = _mm_mul_ps(beta2,rsq13);
449 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
450 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
451 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
452 felec = _mm_mul_ps(qq13,felec);
453 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
454 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv13,sh_ewald));
455 velec = _mm_mul_ps(qq13,velec);
457 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
459 /* Update potential sum for this i atom from the interaction with this j atom. */
460 velec = _mm_and_ps(velec,cutoff_mask);
461 velecsum = _mm_add_ps(velecsum,velec);
465 fscal = _mm_and_ps(fscal,cutoff_mask);
467 /* Update vectorial force */
468 fix1 = _mm_macc_ps(dx13,fscal,fix1);
469 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
470 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
472 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
473 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
474 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
478 /**************************
479 * CALCULATE INTERACTIONS *
480 **************************/
482 if (gmx_mm_any_lt(rsq21,rcutoff2))
485 r21 = _mm_mul_ps(rsq21,rinv21);
487 /* EWALD ELECTROSTATICS */
489 /* Analytical PME correction */
490 zeta2 = _mm_mul_ps(beta2,rsq21);
491 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
492 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
493 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
494 felec = _mm_mul_ps(qq21,felec);
495 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
496 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv21,sh_ewald));
497 velec = _mm_mul_ps(qq21,velec);
499 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
501 /* Update potential sum for this i atom from the interaction with this j atom. */
502 velec = _mm_and_ps(velec,cutoff_mask);
503 velecsum = _mm_add_ps(velecsum,velec);
507 fscal = _mm_and_ps(fscal,cutoff_mask);
509 /* Update vectorial force */
510 fix2 = _mm_macc_ps(dx21,fscal,fix2);
511 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
512 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
514 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
515 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
516 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
520 /**************************
521 * CALCULATE INTERACTIONS *
522 **************************/
524 if (gmx_mm_any_lt(rsq22,rcutoff2))
527 r22 = _mm_mul_ps(rsq22,rinv22);
529 /* EWALD ELECTROSTATICS */
531 /* Analytical PME correction */
532 zeta2 = _mm_mul_ps(beta2,rsq22);
533 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
534 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
535 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
536 felec = _mm_mul_ps(qq22,felec);
537 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
538 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv22,sh_ewald));
539 velec = _mm_mul_ps(qq22,velec);
541 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
543 /* Update potential sum for this i atom from the interaction with this j atom. */
544 velec = _mm_and_ps(velec,cutoff_mask);
545 velecsum = _mm_add_ps(velecsum,velec);
549 fscal = _mm_and_ps(fscal,cutoff_mask);
551 /* Update vectorial force */
552 fix2 = _mm_macc_ps(dx22,fscal,fix2);
553 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
554 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
556 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
557 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
558 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
562 /**************************
563 * CALCULATE INTERACTIONS *
564 **************************/
566 if (gmx_mm_any_lt(rsq23,rcutoff2))
569 r23 = _mm_mul_ps(rsq23,rinv23);
571 /* EWALD ELECTROSTATICS */
573 /* Analytical PME correction */
574 zeta2 = _mm_mul_ps(beta2,rsq23);
575 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
576 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
577 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
578 felec = _mm_mul_ps(qq23,felec);
579 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
580 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv23,sh_ewald));
581 velec = _mm_mul_ps(qq23,velec);
583 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
585 /* Update potential sum for this i atom from the interaction with this j atom. */
586 velec = _mm_and_ps(velec,cutoff_mask);
587 velecsum = _mm_add_ps(velecsum,velec);
591 fscal = _mm_and_ps(fscal,cutoff_mask);
593 /* Update vectorial force */
594 fix2 = _mm_macc_ps(dx23,fscal,fix2);
595 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
596 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
598 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
599 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
600 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
604 /**************************
605 * CALCULATE INTERACTIONS *
606 **************************/
608 if (gmx_mm_any_lt(rsq31,rcutoff2))
611 r31 = _mm_mul_ps(rsq31,rinv31);
613 /* EWALD ELECTROSTATICS */
615 /* Analytical PME correction */
616 zeta2 = _mm_mul_ps(beta2,rsq31);
617 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
618 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
619 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
620 felec = _mm_mul_ps(qq31,felec);
621 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
622 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv31,sh_ewald));
623 velec = _mm_mul_ps(qq31,velec);
625 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
627 /* Update potential sum for this i atom from the interaction with this j atom. */
628 velec = _mm_and_ps(velec,cutoff_mask);
629 velecsum = _mm_add_ps(velecsum,velec);
633 fscal = _mm_and_ps(fscal,cutoff_mask);
635 /* Update vectorial force */
636 fix3 = _mm_macc_ps(dx31,fscal,fix3);
637 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
638 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
640 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
641 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
642 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
646 /**************************
647 * CALCULATE INTERACTIONS *
648 **************************/
650 if (gmx_mm_any_lt(rsq32,rcutoff2))
653 r32 = _mm_mul_ps(rsq32,rinv32);
655 /* EWALD ELECTROSTATICS */
657 /* Analytical PME correction */
658 zeta2 = _mm_mul_ps(beta2,rsq32);
659 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
660 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
661 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
662 felec = _mm_mul_ps(qq32,felec);
663 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
664 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv32,sh_ewald));
665 velec = _mm_mul_ps(qq32,velec);
667 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
669 /* Update potential sum for this i atom from the interaction with this j atom. */
670 velec = _mm_and_ps(velec,cutoff_mask);
671 velecsum = _mm_add_ps(velecsum,velec);
675 fscal = _mm_and_ps(fscal,cutoff_mask);
677 /* Update vectorial force */
678 fix3 = _mm_macc_ps(dx32,fscal,fix3);
679 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
680 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
682 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
683 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
684 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
688 /**************************
689 * CALCULATE INTERACTIONS *
690 **************************/
692 if (gmx_mm_any_lt(rsq33,rcutoff2))
695 r33 = _mm_mul_ps(rsq33,rinv33);
697 /* EWALD ELECTROSTATICS */
699 /* Analytical PME correction */
700 zeta2 = _mm_mul_ps(beta2,rsq33);
701 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
702 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
703 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
704 felec = _mm_mul_ps(qq33,felec);
705 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
706 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv33,sh_ewald));
707 velec = _mm_mul_ps(qq33,velec);
709 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
711 /* Update potential sum for this i atom from the interaction with this j atom. */
712 velec = _mm_and_ps(velec,cutoff_mask);
713 velecsum = _mm_add_ps(velecsum,velec);
717 fscal = _mm_and_ps(fscal,cutoff_mask);
719 /* Update vectorial force */
720 fix3 = _mm_macc_ps(dx33,fscal,fix3);
721 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
722 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
724 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
725 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
726 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
730 fjptrA = f+j_coord_offsetA;
731 fjptrB = f+j_coord_offsetB;
732 fjptrC = f+j_coord_offsetC;
733 fjptrD = f+j_coord_offsetD;
735 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
736 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
737 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
739 /* Inner loop uses 344 flops */
745 /* Get j neighbor index, and coordinate index */
746 jnrlistA = jjnr[jidx];
747 jnrlistB = jjnr[jidx+1];
748 jnrlistC = jjnr[jidx+2];
749 jnrlistD = jjnr[jidx+3];
750 /* Sign of each element will be negative for non-real atoms.
751 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
752 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
754 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
755 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
756 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
757 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
758 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
759 j_coord_offsetA = DIM*jnrA;
760 j_coord_offsetB = DIM*jnrB;
761 j_coord_offsetC = DIM*jnrC;
762 j_coord_offsetD = DIM*jnrD;
764 /* load j atom coordinates */
765 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
766 x+j_coord_offsetC,x+j_coord_offsetD,
767 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
768 &jy2,&jz2,&jx3,&jy3,&jz3);
770 /* Calculate displacement vector */
771 dx00 = _mm_sub_ps(ix0,jx0);
772 dy00 = _mm_sub_ps(iy0,jy0);
773 dz00 = _mm_sub_ps(iz0,jz0);
774 dx11 = _mm_sub_ps(ix1,jx1);
775 dy11 = _mm_sub_ps(iy1,jy1);
776 dz11 = _mm_sub_ps(iz1,jz1);
777 dx12 = _mm_sub_ps(ix1,jx2);
778 dy12 = _mm_sub_ps(iy1,jy2);
779 dz12 = _mm_sub_ps(iz1,jz2);
780 dx13 = _mm_sub_ps(ix1,jx3);
781 dy13 = _mm_sub_ps(iy1,jy3);
782 dz13 = _mm_sub_ps(iz1,jz3);
783 dx21 = _mm_sub_ps(ix2,jx1);
784 dy21 = _mm_sub_ps(iy2,jy1);
785 dz21 = _mm_sub_ps(iz2,jz1);
786 dx22 = _mm_sub_ps(ix2,jx2);
787 dy22 = _mm_sub_ps(iy2,jy2);
788 dz22 = _mm_sub_ps(iz2,jz2);
789 dx23 = _mm_sub_ps(ix2,jx3);
790 dy23 = _mm_sub_ps(iy2,jy3);
791 dz23 = _mm_sub_ps(iz2,jz3);
792 dx31 = _mm_sub_ps(ix3,jx1);
793 dy31 = _mm_sub_ps(iy3,jy1);
794 dz31 = _mm_sub_ps(iz3,jz1);
795 dx32 = _mm_sub_ps(ix3,jx2);
796 dy32 = _mm_sub_ps(iy3,jy2);
797 dz32 = _mm_sub_ps(iz3,jz2);
798 dx33 = _mm_sub_ps(ix3,jx3);
799 dy33 = _mm_sub_ps(iy3,jy3);
800 dz33 = _mm_sub_ps(iz3,jz3);
802 /* Calculate squared distance and things based on it */
803 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
804 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
805 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
806 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
807 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
808 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
809 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
810 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
811 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
812 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
814 rinv11 = gmx_mm_invsqrt_ps(rsq11);
815 rinv12 = gmx_mm_invsqrt_ps(rsq12);
816 rinv13 = gmx_mm_invsqrt_ps(rsq13);
817 rinv21 = gmx_mm_invsqrt_ps(rsq21);
818 rinv22 = gmx_mm_invsqrt_ps(rsq22);
819 rinv23 = gmx_mm_invsqrt_ps(rsq23);
820 rinv31 = gmx_mm_invsqrt_ps(rsq31);
821 rinv32 = gmx_mm_invsqrt_ps(rsq32);
822 rinv33 = gmx_mm_invsqrt_ps(rsq33);
824 rinvsq00 = gmx_mm_inv_ps(rsq00);
825 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
826 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
827 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
828 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
829 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
830 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
831 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
832 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
833 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
835 fjx0 = _mm_setzero_ps();
836 fjy0 = _mm_setzero_ps();
837 fjz0 = _mm_setzero_ps();
838 fjx1 = _mm_setzero_ps();
839 fjy1 = _mm_setzero_ps();
840 fjz1 = _mm_setzero_ps();
841 fjx2 = _mm_setzero_ps();
842 fjy2 = _mm_setzero_ps();
843 fjz2 = _mm_setzero_ps();
844 fjx3 = _mm_setzero_ps();
845 fjy3 = _mm_setzero_ps();
846 fjz3 = _mm_setzero_ps();
848 /**************************
849 * CALCULATE INTERACTIONS *
850 **************************/
852 if (gmx_mm_any_lt(rsq00,rcutoff2))
855 /* LENNARD-JONES DISPERSION/REPULSION */
857 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
858 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
859 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
860 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
861 _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
862 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
864 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
866 /* Update potential sum for this i atom from the interaction with this j atom. */
867 vvdw = _mm_and_ps(vvdw,cutoff_mask);
868 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
869 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
873 fscal = _mm_and_ps(fscal,cutoff_mask);
875 fscal = _mm_andnot_ps(dummy_mask,fscal);
877 /* Update vectorial force */
878 fix0 = _mm_macc_ps(dx00,fscal,fix0);
879 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
880 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
882 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
883 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
884 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
888 /**************************
889 * CALCULATE INTERACTIONS *
890 **************************/
892 if (gmx_mm_any_lt(rsq11,rcutoff2))
895 r11 = _mm_mul_ps(rsq11,rinv11);
896 r11 = _mm_andnot_ps(dummy_mask,r11);
898 /* EWALD ELECTROSTATICS */
900 /* Analytical PME correction */
901 zeta2 = _mm_mul_ps(beta2,rsq11);
902 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
903 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
904 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
905 felec = _mm_mul_ps(qq11,felec);
906 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
907 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv11,sh_ewald));
908 velec = _mm_mul_ps(qq11,velec);
910 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
912 /* Update potential sum for this i atom from the interaction with this j atom. */
913 velec = _mm_and_ps(velec,cutoff_mask);
914 velec = _mm_andnot_ps(dummy_mask,velec);
915 velecsum = _mm_add_ps(velecsum,velec);
919 fscal = _mm_and_ps(fscal,cutoff_mask);
921 fscal = _mm_andnot_ps(dummy_mask,fscal);
923 /* Update vectorial force */
924 fix1 = _mm_macc_ps(dx11,fscal,fix1);
925 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
926 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
928 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
929 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
930 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
934 /**************************
935 * CALCULATE INTERACTIONS *
936 **************************/
938 if (gmx_mm_any_lt(rsq12,rcutoff2))
941 r12 = _mm_mul_ps(rsq12,rinv12);
942 r12 = _mm_andnot_ps(dummy_mask,r12);
944 /* EWALD ELECTROSTATICS */
946 /* Analytical PME correction */
947 zeta2 = _mm_mul_ps(beta2,rsq12);
948 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
949 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
950 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
951 felec = _mm_mul_ps(qq12,felec);
952 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
953 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv12,sh_ewald));
954 velec = _mm_mul_ps(qq12,velec);
956 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
958 /* Update potential sum for this i atom from the interaction with this j atom. */
959 velec = _mm_and_ps(velec,cutoff_mask);
960 velec = _mm_andnot_ps(dummy_mask,velec);
961 velecsum = _mm_add_ps(velecsum,velec);
965 fscal = _mm_and_ps(fscal,cutoff_mask);
967 fscal = _mm_andnot_ps(dummy_mask,fscal);
969 /* Update vectorial force */
970 fix1 = _mm_macc_ps(dx12,fscal,fix1);
971 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
972 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
974 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
975 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
976 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
980 /**************************
981 * CALCULATE INTERACTIONS *
982 **************************/
984 if (gmx_mm_any_lt(rsq13,rcutoff2))
987 r13 = _mm_mul_ps(rsq13,rinv13);
988 r13 = _mm_andnot_ps(dummy_mask,r13);
990 /* EWALD ELECTROSTATICS */
992 /* Analytical PME correction */
993 zeta2 = _mm_mul_ps(beta2,rsq13);
994 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
995 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
996 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
997 felec = _mm_mul_ps(qq13,felec);
998 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
999 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv13,sh_ewald));
1000 velec = _mm_mul_ps(qq13,velec);
1002 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1004 /* Update potential sum for this i atom from the interaction with this j atom. */
1005 velec = _mm_and_ps(velec,cutoff_mask);
1006 velec = _mm_andnot_ps(dummy_mask,velec);
1007 velecsum = _mm_add_ps(velecsum,velec);
1011 fscal = _mm_and_ps(fscal,cutoff_mask);
1013 fscal = _mm_andnot_ps(dummy_mask,fscal);
1015 /* Update vectorial force */
1016 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1017 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1018 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1020 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1021 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1022 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1026 /**************************
1027 * CALCULATE INTERACTIONS *
1028 **************************/
1030 if (gmx_mm_any_lt(rsq21,rcutoff2))
1033 r21 = _mm_mul_ps(rsq21,rinv21);
1034 r21 = _mm_andnot_ps(dummy_mask,r21);
1036 /* EWALD ELECTROSTATICS */
1038 /* Analytical PME correction */
1039 zeta2 = _mm_mul_ps(beta2,rsq21);
1040 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1041 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1042 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1043 felec = _mm_mul_ps(qq21,felec);
1044 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1045 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv21,sh_ewald));
1046 velec = _mm_mul_ps(qq21,velec);
1048 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1050 /* Update potential sum for this i atom from the interaction with this j atom. */
1051 velec = _mm_and_ps(velec,cutoff_mask);
1052 velec = _mm_andnot_ps(dummy_mask,velec);
1053 velecsum = _mm_add_ps(velecsum,velec);
1057 fscal = _mm_and_ps(fscal,cutoff_mask);
1059 fscal = _mm_andnot_ps(dummy_mask,fscal);
1061 /* Update vectorial force */
1062 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1063 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1064 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1066 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1067 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1068 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1072 /**************************
1073 * CALCULATE INTERACTIONS *
1074 **************************/
1076 if (gmx_mm_any_lt(rsq22,rcutoff2))
1079 r22 = _mm_mul_ps(rsq22,rinv22);
1080 r22 = _mm_andnot_ps(dummy_mask,r22);
1082 /* EWALD ELECTROSTATICS */
1084 /* Analytical PME correction */
1085 zeta2 = _mm_mul_ps(beta2,rsq22);
1086 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1087 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1088 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1089 felec = _mm_mul_ps(qq22,felec);
1090 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1091 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv22,sh_ewald));
1092 velec = _mm_mul_ps(qq22,velec);
1094 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1096 /* Update potential sum for this i atom from the interaction with this j atom. */
1097 velec = _mm_and_ps(velec,cutoff_mask);
1098 velec = _mm_andnot_ps(dummy_mask,velec);
1099 velecsum = _mm_add_ps(velecsum,velec);
1103 fscal = _mm_and_ps(fscal,cutoff_mask);
1105 fscal = _mm_andnot_ps(dummy_mask,fscal);
1107 /* Update vectorial force */
1108 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1109 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1110 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1112 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1113 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1114 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1118 /**************************
1119 * CALCULATE INTERACTIONS *
1120 **************************/
1122 if (gmx_mm_any_lt(rsq23,rcutoff2))
1125 r23 = _mm_mul_ps(rsq23,rinv23);
1126 r23 = _mm_andnot_ps(dummy_mask,r23);
1128 /* EWALD ELECTROSTATICS */
1130 /* Analytical PME correction */
1131 zeta2 = _mm_mul_ps(beta2,rsq23);
1132 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1133 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1134 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1135 felec = _mm_mul_ps(qq23,felec);
1136 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1137 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv23,sh_ewald));
1138 velec = _mm_mul_ps(qq23,velec);
1140 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1142 /* Update potential sum for this i atom from the interaction with this j atom. */
1143 velec = _mm_and_ps(velec,cutoff_mask);
1144 velec = _mm_andnot_ps(dummy_mask,velec);
1145 velecsum = _mm_add_ps(velecsum,velec);
1149 fscal = _mm_and_ps(fscal,cutoff_mask);
1151 fscal = _mm_andnot_ps(dummy_mask,fscal);
1153 /* Update vectorial force */
1154 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1155 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1156 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1158 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1159 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1160 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1164 /**************************
1165 * CALCULATE INTERACTIONS *
1166 **************************/
1168 if (gmx_mm_any_lt(rsq31,rcutoff2))
1171 r31 = _mm_mul_ps(rsq31,rinv31);
1172 r31 = _mm_andnot_ps(dummy_mask,r31);
1174 /* EWALD ELECTROSTATICS */
1176 /* Analytical PME correction */
1177 zeta2 = _mm_mul_ps(beta2,rsq31);
1178 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1179 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1180 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1181 felec = _mm_mul_ps(qq31,felec);
1182 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1183 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv31,sh_ewald));
1184 velec = _mm_mul_ps(qq31,velec);
1186 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1188 /* Update potential sum for this i atom from the interaction with this j atom. */
1189 velec = _mm_and_ps(velec,cutoff_mask);
1190 velec = _mm_andnot_ps(dummy_mask,velec);
1191 velecsum = _mm_add_ps(velecsum,velec);
1195 fscal = _mm_and_ps(fscal,cutoff_mask);
1197 fscal = _mm_andnot_ps(dummy_mask,fscal);
1199 /* Update vectorial force */
1200 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1201 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1202 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1204 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1205 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1206 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1210 /**************************
1211 * CALCULATE INTERACTIONS *
1212 **************************/
1214 if (gmx_mm_any_lt(rsq32,rcutoff2))
1217 r32 = _mm_mul_ps(rsq32,rinv32);
1218 r32 = _mm_andnot_ps(dummy_mask,r32);
1220 /* EWALD ELECTROSTATICS */
1222 /* Analytical PME correction */
1223 zeta2 = _mm_mul_ps(beta2,rsq32);
1224 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1225 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1226 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1227 felec = _mm_mul_ps(qq32,felec);
1228 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1229 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv32,sh_ewald));
1230 velec = _mm_mul_ps(qq32,velec);
1232 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1234 /* Update potential sum for this i atom from the interaction with this j atom. */
1235 velec = _mm_and_ps(velec,cutoff_mask);
1236 velec = _mm_andnot_ps(dummy_mask,velec);
1237 velecsum = _mm_add_ps(velecsum,velec);
1241 fscal = _mm_and_ps(fscal,cutoff_mask);
1243 fscal = _mm_andnot_ps(dummy_mask,fscal);
1245 /* Update vectorial force */
1246 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1247 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1248 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1250 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1251 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1252 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1256 /**************************
1257 * CALCULATE INTERACTIONS *
1258 **************************/
1260 if (gmx_mm_any_lt(rsq33,rcutoff2))
1263 r33 = _mm_mul_ps(rsq33,rinv33);
1264 r33 = _mm_andnot_ps(dummy_mask,r33);
1266 /* EWALD ELECTROSTATICS */
1268 /* Analytical PME correction */
1269 zeta2 = _mm_mul_ps(beta2,rsq33);
1270 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1271 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1272 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1273 felec = _mm_mul_ps(qq33,felec);
1274 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1275 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv33,sh_ewald));
1276 velec = _mm_mul_ps(qq33,velec);
1278 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1280 /* Update potential sum for this i atom from the interaction with this j atom. */
1281 velec = _mm_and_ps(velec,cutoff_mask);
1282 velec = _mm_andnot_ps(dummy_mask,velec);
1283 velecsum = _mm_add_ps(velecsum,velec);
1287 fscal = _mm_and_ps(fscal,cutoff_mask);
1289 fscal = _mm_andnot_ps(dummy_mask,fscal);
1291 /* Update vectorial force */
1292 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1293 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1294 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1296 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1297 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1298 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1302 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1303 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1304 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1305 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1307 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1308 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1309 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1311 /* Inner loop uses 353 flops */
1314 /* End of innermost loop */
1316 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1317 f+i_coord_offset,fshift+i_shift_offset);
1320 /* Update potential energies */
1321 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1322 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1324 /* Increment number of inner iterations */
1325 inneriter += j_index_end - j_index_start;
1327 /* Outer loop uses 26 flops */
1330 /* Increment number of outer iterations */
1333 /* Update outer/inner flops */
1335 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*353);
1338 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_avx_128_fma_single
1339 * Electrostatics interaction: Ewald
1340 * VdW interaction: LennardJones
1341 * Geometry: Water4-Water4
1342 * Calculate force/pot: Force
1345 nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_avx_128_fma_single
1346 (t_nblist * gmx_restrict nlist,
1347 rvec * gmx_restrict xx,
1348 rvec * gmx_restrict ff,
1349 t_forcerec * gmx_restrict fr,
1350 t_mdatoms * gmx_restrict mdatoms,
1351 nb_kernel_data_t * gmx_restrict kernel_data,
1352 t_nrnb * gmx_restrict nrnb)
1354 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1355 * just 0 for non-waters.
1356 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1357 * jnr indices corresponding to data put in the four positions in the SIMD register.
1359 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1360 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1361 int jnrA,jnrB,jnrC,jnrD;
1362 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1363 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1364 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1365 real rcutoff_scalar;
1366 real *shiftvec,*fshift,*x,*f;
1367 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1368 real scratch[4*DIM];
1369 __m128 fscal,rcutoff,rcutoff2,jidxall;
1371 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1373 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1375 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1377 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1378 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1379 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1380 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1381 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1382 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1383 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1384 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1385 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1386 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1387 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1388 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1389 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1390 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1391 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1392 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1393 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1394 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1395 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1396 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1399 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1402 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1403 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1405 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1406 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1408 __m128 dummy_mask,cutoff_mask;
1409 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1410 __m128 one = _mm_set1_ps(1.0);
1411 __m128 two = _mm_set1_ps(2.0);
1417 jindex = nlist->jindex;
1419 shiftidx = nlist->shift;
1421 shiftvec = fr->shift_vec[0];
1422 fshift = fr->fshift[0];
1423 facel = _mm_set1_ps(fr->epsfac);
1424 charge = mdatoms->chargeA;
1425 nvdwtype = fr->ntype;
1426 vdwparam = fr->nbfp;
1427 vdwtype = mdatoms->typeA;
1429 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1430 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
1431 beta2 = _mm_mul_ps(beta,beta);
1432 beta3 = _mm_mul_ps(beta,beta2);
1433 ewtab = fr->ic->tabq_coul_F;
1434 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1435 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1437 /* Setup water-specific parameters */
1438 inr = nlist->iinr[0];
1439 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1440 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1441 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1442 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1444 jq1 = _mm_set1_ps(charge[inr+1]);
1445 jq2 = _mm_set1_ps(charge[inr+2]);
1446 jq3 = _mm_set1_ps(charge[inr+3]);
1447 vdwjidx0A = 2*vdwtype[inr+0];
1448 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1449 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1450 qq11 = _mm_mul_ps(iq1,jq1);
1451 qq12 = _mm_mul_ps(iq1,jq2);
1452 qq13 = _mm_mul_ps(iq1,jq3);
1453 qq21 = _mm_mul_ps(iq2,jq1);
1454 qq22 = _mm_mul_ps(iq2,jq2);
1455 qq23 = _mm_mul_ps(iq2,jq3);
1456 qq31 = _mm_mul_ps(iq3,jq1);
1457 qq32 = _mm_mul_ps(iq3,jq2);
1458 qq33 = _mm_mul_ps(iq3,jq3);
1460 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1461 rcutoff_scalar = fr->rcoulomb;
1462 rcutoff = _mm_set1_ps(rcutoff_scalar);
1463 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1465 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
1466 rvdw = _mm_set1_ps(fr->rvdw);
1468 /* Avoid stupid compiler warnings */
1469 jnrA = jnrB = jnrC = jnrD = 0;
1470 j_coord_offsetA = 0;
1471 j_coord_offsetB = 0;
1472 j_coord_offsetC = 0;
1473 j_coord_offsetD = 0;
1478 for(iidx=0;iidx<4*DIM;iidx++)
1480 scratch[iidx] = 0.0;
1483 /* Start outer loop over neighborlists */
1484 for(iidx=0; iidx<nri; iidx++)
1486 /* Load shift vector for this list */
1487 i_shift_offset = DIM*shiftidx[iidx];
1489 /* Load limits for loop over neighbors */
1490 j_index_start = jindex[iidx];
1491 j_index_end = jindex[iidx+1];
1493 /* Get outer coordinate index */
1495 i_coord_offset = DIM*inr;
1497 /* Load i particle coords and add shift vector */
1498 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1499 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1501 fix0 = _mm_setzero_ps();
1502 fiy0 = _mm_setzero_ps();
1503 fiz0 = _mm_setzero_ps();
1504 fix1 = _mm_setzero_ps();
1505 fiy1 = _mm_setzero_ps();
1506 fiz1 = _mm_setzero_ps();
1507 fix2 = _mm_setzero_ps();
1508 fiy2 = _mm_setzero_ps();
1509 fiz2 = _mm_setzero_ps();
1510 fix3 = _mm_setzero_ps();
1511 fiy3 = _mm_setzero_ps();
1512 fiz3 = _mm_setzero_ps();
1514 /* Start inner kernel loop */
1515 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1518 /* Get j neighbor index, and coordinate index */
1520 jnrB = jjnr[jidx+1];
1521 jnrC = jjnr[jidx+2];
1522 jnrD = jjnr[jidx+3];
1523 j_coord_offsetA = DIM*jnrA;
1524 j_coord_offsetB = DIM*jnrB;
1525 j_coord_offsetC = DIM*jnrC;
1526 j_coord_offsetD = DIM*jnrD;
1528 /* load j atom coordinates */
1529 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1530 x+j_coord_offsetC,x+j_coord_offsetD,
1531 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1532 &jy2,&jz2,&jx3,&jy3,&jz3);
1534 /* Calculate displacement vector */
1535 dx00 = _mm_sub_ps(ix0,jx0);
1536 dy00 = _mm_sub_ps(iy0,jy0);
1537 dz00 = _mm_sub_ps(iz0,jz0);
1538 dx11 = _mm_sub_ps(ix1,jx1);
1539 dy11 = _mm_sub_ps(iy1,jy1);
1540 dz11 = _mm_sub_ps(iz1,jz1);
1541 dx12 = _mm_sub_ps(ix1,jx2);
1542 dy12 = _mm_sub_ps(iy1,jy2);
1543 dz12 = _mm_sub_ps(iz1,jz2);
1544 dx13 = _mm_sub_ps(ix1,jx3);
1545 dy13 = _mm_sub_ps(iy1,jy3);
1546 dz13 = _mm_sub_ps(iz1,jz3);
1547 dx21 = _mm_sub_ps(ix2,jx1);
1548 dy21 = _mm_sub_ps(iy2,jy1);
1549 dz21 = _mm_sub_ps(iz2,jz1);
1550 dx22 = _mm_sub_ps(ix2,jx2);
1551 dy22 = _mm_sub_ps(iy2,jy2);
1552 dz22 = _mm_sub_ps(iz2,jz2);
1553 dx23 = _mm_sub_ps(ix2,jx3);
1554 dy23 = _mm_sub_ps(iy2,jy3);
1555 dz23 = _mm_sub_ps(iz2,jz3);
1556 dx31 = _mm_sub_ps(ix3,jx1);
1557 dy31 = _mm_sub_ps(iy3,jy1);
1558 dz31 = _mm_sub_ps(iz3,jz1);
1559 dx32 = _mm_sub_ps(ix3,jx2);
1560 dy32 = _mm_sub_ps(iy3,jy2);
1561 dz32 = _mm_sub_ps(iz3,jz2);
1562 dx33 = _mm_sub_ps(ix3,jx3);
1563 dy33 = _mm_sub_ps(iy3,jy3);
1564 dz33 = _mm_sub_ps(iz3,jz3);
1566 /* Calculate squared distance and things based on it */
1567 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1568 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1569 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1570 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1571 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1572 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1573 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1574 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1575 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1576 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1578 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1579 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1580 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1581 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1582 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1583 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1584 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1585 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1586 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1588 rinvsq00 = gmx_mm_inv_ps(rsq00);
1589 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1590 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1591 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1592 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1593 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1594 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1595 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1596 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1597 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1599 fjx0 = _mm_setzero_ps();
1600 fjy0 = _mm_setzero_ps();
1601 fjz0 = _mm_setzero_ps();
1602 fjx1 = _mm_setzero_ps();
1603 fjy1 = _mm_setzero_ps();
1604 fjz1 = _mm_setzero_ps();
1605 fjx2 = _mm_setzero_ps();
1606 fjy2 = _mm_setzero_ps();
1607 fjz2 = _mm_setzero_ps();
1608 fjx3 = _mm_setzero_ps();
1609 fjy3 = _mm_setzero_ps();
1610 fjz3 = _mm_setzero_ps();
1612 /**************************
1613 * CALCULATE INTERACTIONS *
1614 **************************/
1616 if (gmx_mm_any_lt(rsq00,rcutoff2))
1619 /* LENNARD-JONES DISPERSION/REPULSION */
1621 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1622 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1624 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1628 fscal = _mm_and_ps(fscal,cutoff_mask);
1630 /* Update vectorial force */
1631 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1632 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1633 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1635 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1636 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1637 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1641 /**************************
1642 * CALCULATE INTERACTIONS *
1643 **************************/
1645 if (gmx_mm_any_lt(rsq11,rcutoff2))
1648 r11 = _mm_mul_ps(rsq11,rinv11);
1650 /* EWALD ELECTROSTATICS */
1652 /* Analytical PME correction */
1653 zeta2 = _mm_mul_ps(beta2,rsq11);
1654 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1655 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1656 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1657 felec = _mm_mul_ps(qq11,felec);
1659 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1663 fscal = _mm_and_ps(fscal,cutoff_mask);
1665 /* Update vectorial force */
1666 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1667 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1668 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1670 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1671 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1672 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1676 /**************************
1677 * CALCULATE INTERACTIONS *
1678 **************************/
1680 if (gmx_mm_any_lt(rsq12,rcutoff2))
1683 r12 = _mm_mul_ps(rsq12,rinv12);
1685 /* EWALD ELECTROSTATICS */
1687 /* Analytical PME correction */
1688 zeta2 = _mm_mul_ps(beta2,rsq12);
1689 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1690 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1691 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1692 felec = _mm_mul_ps(qq12,felec);
1694 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1698 fscal = _mm_and_ps(fscal,cutoff_mask);
1700 /* Update vectorial force */
1701 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1702 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1703 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1705 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1706 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1707 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1711 /**************************
1712 * CALCULATE INTERACTIONS *
1713 **************************/
1715 if (gmx_mm_any_lt(rsq13,rcutoff2))
1718 r13 = _mm_mul_ps(rsq13,rinv13);
1720 /* EWALD ELECTROSTATICS */
1722 /* Analytical PME correction */
1723 zeta2 = _mm_mul_ps(beta2,rsq13);
1724 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1725 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1726 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1727 felec = _mm_mul_ps(qq13,felec);
1729 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1733 fscal = _mm_and_ps(fscal,cutoff_mask);
1735 /* Update vectorial force */
1736 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1737 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1738 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1740 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1741 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1742 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1746 /**************************
1747 * CALCULATE INTERACTIONS *
1748 **************************/
1750 if (gmx_mm_any_lt(rsq21,rcutoff2))
1753 r21 = _mm_mul_ps(rsq21,rinv21);
1755 /* EWALD ELECTROSTATICS */
1757 /* Analytical PME correction */
1758 zeta2 = _mm_mul_ps(beta2,rsq21);
1759 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1760 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1761 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1762 felec = _mm_mul_ps(qq21,felec);
1764 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1768 fscal = _mm_and_ps(fscal,cutoff_mask);
1770 /* Update vectorial force */
1771 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1772 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1773 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1775 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1776 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1777 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1781 /**************************
1782 * CALCULATE INTERACTIONS *
1783 **************************/
1785 if (gmx_mm_any_lt(rsq22,rcutoff2))
1788 r22 = _mm_mul_ps(rsq22,rinv22);
1790 /* EWALD ELECTROSTATICS */
1792 /* Analytical PME correction */
1793 zeta2 = _mm_mul_ps(beta2,rsq22);
1794 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1795 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1796 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1797 felec = _mm_mul_ps(qq22,felec);
1799 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1803 fscal = _mm_and_ps(fscal,cutoff_mask);
1805 /* Update vectorial force */
1806 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1807 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1808 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1810 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1811 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1812 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1816 /**************************
1817 * CALCULATE INTERACTIONS *
1818 **************************/
1820 if (gmx_mm_any_lt(rsq23,rcutoff2))
1823 r23 = _mm_mul_ps(rsq23,rinv23);
1825 /* EWALD ELECTROSTATICS */
1827 /* Analytical PME correction */
1828 zeta2 = _mm_mul_ps(beta2,rsq23);
1829 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1830 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1831 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1832 felec = _mm_mul_ps(qq23,felec);
1834 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1838 fscal = _mm_and_ps(fscal,cutoff_mask);
1840 /* Update vectorial force */
1841 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1842 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1843 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1845 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1846 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1847 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1851 /**************************
1852 * CALCULATE INTERACTIONS *
1853 **************************/
1855 if (gmx_mm_any_lt(rsq31,rcutoff2))
1858 r31 = _mm_mul_ps(rsq31,rinv31);
1860 /* EWALD ELECTROSTATICS */
1862 /* Analytical PME correction */
1863 zeta2 = _mm_mul_ps(beta2,rsq31);
1864 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1865 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1866 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1867 felec = _mm_mul_ps(qq31,felec);
1869 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1873 fscal = _mm_and_ps(fscal,cutoff_mask);
1875 /* Update vectorial force */
1876 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1877 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1878 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1880 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1881 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1882 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1886 /**************************
1887 * CALCULATE INTERACTIONS *
1888 **************************/
1890 if (gmx_mm_any_lt(rsq32,rcutoff2))
1893 r32 = _mm_mul_ps(rsq32,rinv32);
1895 /* EWALD ELECTROSTATICS */
1897 /* Analytical PME correction */
1898 zeta2 = _mm_mul_ps(beta2,rsq32);
1899 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1900 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1901 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1902 felec = _mm_mul_ps(qq32,felec);
1904 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1908 fscal = _mm_and_ps(fscal,cutoff_mask);
1910 /* Update vectorial force */
1911 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1912 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1913 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1915 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1916 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1917 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1921 /**************************
1922 * CALCULATE INTERACTIONS *
1923 **************************/
1925 if (gmx_mm_any_lt(rsq33,rcutoff2))
1928 r33 = _mm_mul_ps(rsq33,rinv33);
1930 /* EWALD ELECTROSTATICS */
1932 /* Analytical PME correction */
1933 zeta2 = _mm_mul_ps(beta2,rsq33);
1934 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1935 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1936 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1937 felec = _mm_mul_ps(qq33,felec);
1939 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1943 fscal = _mm_and_ps(fscal,cutoff_mask);
1945 /* Update vectorial force */
1946 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1947 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1948 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1950 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1951 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1952 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1956 fjptrA = f+j_coord_offsetA;
1957 fjptrB = f+j_coord_offsetB;
1958 fjptrC = f+j_coord_offsetC;
1959 fjptrD = f+j_coord_offsetD;
1961 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1962 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1963 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1965 /* Inner loop uses 315 flops */
1968 if(jidx<j_index_end)
1971 /* Get j neighbor index, and coordinate index */
1972 jnrlistA = jjnr[jidx];
1973 jnrlistB = jjnr[jidx+1];
1974 jnrlistC = jjnr[jidx+2];
1975 jnrlistD = jjnr[jidx+3];
1976 /* Sign of each element will be negative for non-real atoms.
1977 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1978 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1980 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1981 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1982 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1983 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1984 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1985 j_coord_offsetA = DIM*jnrA;
1986 j_coord_offsetB = DIM*jnrB;
1987 j_coord_offsetC = DIM*jnrC;
1988 j_coord_offsetD = DIM*jnrD;
1990 /* load j atom coordinates */
1991 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1992 x+j_coord_offsetC,x+j_coord_offsetD,
1993 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1994 &jy2,&jz2,&jx3,&jy3,&jz3);
1996 /* Calculate displacement vector */
1997 dx00 = _mm_sub_ps(ix0,jx0);
1998 dy00 = _mm_sub_ps(iy0,jy0);
1999 dz00 = _mm_sub_ps(iz0,jz0);
2000 dx11 = _mm_sub_ps(ix1,jx1);
2001 dy11 = _mm_sub_ps(iy1,jy1);
2002 dz11 = _mm_sub_ps(iz1,jz1);
2003 dx12 = _mm_sub_ps(ix1,jx2);
2004 dy12 = _mm_sub_ps(iy1,jy2);
2005 dz12 = _mm_sub_ps(iz1,jz2);
2006 dx13 = _mm_sub_ps(ix1,jx3);
2007 dy13 = _mm_sub_ps(iy1,jy3);
2008 dz13 = _mm_sub_ps(iz1,jz3);
2009 dx21 = _mm_sub_ps(ix2,jx1);
2010 dy21 = _mm_sub_ps(iy2,jy1);
2011 dz21 = _mm_sub_ps(iz2,jz1);
2012 dx22 = _mm_sub_ps(ix2,jx2);
2013 dy22 = _mm_sub_ps(iy2,jy2);
2014 dz22 = _mm_sub_ps(iz2,jz2);
2015 dx23 = _mm_sub_ps(ix2,jx3);
2016 dy23 = _mm_sub_ps(iy2,jy3);
2017 dz23 = _mm_sub_ps(iz2,jz3);
2018 dx31 = _mm_sub_ps(ix3,jx1);
2019 dy31 = _mm_sub_ps(iy3,jy1);
2020 dz31 = _mm_sub_ps(iz3,jz1);
2021 dx32 = _mm_sub_ps(ix3,jx2);
2022 dy32 = _mm_sub_ps(iy3,jy2);
2023 dz32 = _mm_sub_ps(iz3,jz2);
2024 dx33 = _mm_sub_ps(ix3,jx3);
2025 dy33 = _mm_sub_ps(iy3,jy3);
2026 dz33 = _mm_sub_ps(iz3,jz3);
2028 /* Calculate squared distance and things based on it */
2029 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2030 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2031 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2032 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2033 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2034 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2035 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2036 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2037 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2038 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2040 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2041 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2042 rinv13 = gmx_mm_invsqrt_ps(rsq13);
2043 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2044 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2045 rinv23 = gmx_mm_invsqrt_ps(rsq23);
2046 rinv31 = gmx_mm_invsqrt_ps(rsq31);
2047 rinv32 = gmx_mm_invsqrt_ps(rsq32);
2048 rinv33 = gmx_mm_invsqrt_ps(rsq33);
2050 rinvsq00 = gmx_mm_inv_ps(rsq00);
2051 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
2052 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2053 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
2054 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2055 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2056 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
2057 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
2058 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
2059 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
2061 fjx0 = _mm_setzero_ps();
2062 fjy0 = _mm_setzero_ps();
2063 fjz0 = _mm_setzero_ps();
2064 fjx1 = _mm_setzero_ps();
2065 fjy1 = _mm_setzero_ps();
2066 fjz1 = _mm_setzero_ps();
2067 fjx2 = _mm_setzero_ps();
2068 fjy2 = _mm_setzero_ps();
2069 fjz2 = _mm_setzero_ps();
2070 fjx3 = _mm_setzero_ps();
2071 fjy3 = _mm_setzero_ps();
2072 fjz3 = _mm_setzero_ps();
2074 /**************************
2075 * CALCULATE INTERACTIONS *
2076 **************************/
2078 if (gmx_mm_any_lt(rsq00,rcutoff2))
2081 /* LENNARD-JONES DISPERSION/REPULSION */
2083 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2084 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
2086 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
2090 fscal = _mm_and_ps(fscal,cutoff_mask);
2092 fscal = _mm_andnot_ps(dummy_mask,fscal);
2094 /* Update vectorial force */
2095 fix0 = _mm_macc_ps(dx00,fscal,fix0);
2096 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
2097 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
2099 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
2100 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
2101 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
2105 /**************************
2106 * CALCULATE INTERACTIONS *
2107 **************************/
2109 if (gmx_mm_any_lt(rsq11,rcutoff2))
2112 r11 = _mm_mul_ps(rsq11,rinv11);
2113 r11 = _mm_andnot_ps(dummy_mask,r11);
2115 /* EWALD ELECTROSTATICS */
2117 /* Analytical PME correction */
2118 zeta2 = _mm_mul_ps(beta2,rsq11);
2119 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
2120 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2121 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2122 felec = _mm_mul_ps(qq11,felec);
2124 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2128 fscal = _mm_and_ps(fscal,cutoff_mask);
2130 fscal = _mm_andnot_ps(dummy_mask,fscal);
2132 /* Update vectorial force */
2133 fix1 = _mm_macc_ps(dx11,fscal,fix1);
2134 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
2135 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
2137 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
2138 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
2139 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
2143 /**************************
2144 * CALCULATE INTERACTIONS *
2145 **************************/
2147 if (gmx_mm_any_lt(rsq12,rcutoff2))
2150 r12 = _mm_mul_ps(rsq12,rinv12);
2151 r12 = _mm_andnot_ps(dummy_mask,r12);
2153 /* EWALD ELECTROSTATICS */
2155 /* Analytical PME correction */
2156 zeta2 = _mm_mul_ps(beta2,rsq12);
2157 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
2158 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2159 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2160 felec = _mm_mul_ps(qq12,felec);
2162 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2166 fscal = _mm_and_ps(fscal,cutoff_mask);
2168 fscal = _mm_andnot_ps(dummy_mask,fscal);
2170 /* Update vectorial force */
2171 fix1 = _mm_macc_ps(dx12,fscal,fix1);
2172 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
2173 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
2175 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
2176 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
2177 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
2181 /**************************
2182 * CALCULATE INTERACTIONS *
2183 **************************/
2185 if (gmx_mm_any_lt(rsq13,rcutoff2))
2188 r13 = _mm_mul_ps(rsq13,rinv13);
2189 r13 = _mm_andnot_ps(dummy_mask,r13);
2191 /* EWALD ELECTROSTATICS */
2193 /* Analytical PME correction */
2194 zeta2 = _mm_mul_ps(beta2,rsq13);
2195 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
2196 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2197 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2198 felec = _mm_mul_ps(qq13,felec);
2200 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
2204 fscal = _mm_and_ps(fscal,cutoff_mask);
2206 fscal = _mm_andnot_ps(dummy_mask,fscal);
2208 /* Update vectorial force */
2209 fix1 = _mm_macc_ps(dx13,fscal,fix1);
2210 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
2211 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
2213 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
2214 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
2215 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
2219 /**************************
2220 * CALCULATE INTERACTIONS *
2221 **************************/
2223 if (gmx_mm_any_lt(rsq21,rcutoff2))
2226 r21 = _mm_mul_ps(rsq21,rinv21);
2227 r21 = _mm_andnot_ps(dummy_mask,r21);
2229 /* EWALD ELECTROSTATICS */
2231 /* Analytical PME correction */
2232 zeta2 = _mm_mul_ps(beta2,rsq21);
2233 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
2234 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2235 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2236 felec = _mm_mul_ps(qq21,felec);
2238 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2242 fscal = _mm_and_ps(fscal,cutoff_mask);
2244 fscal = _mm_andnot_ps(dummy_mask,fscal);
2246 /* Update vectorial force */
2247 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2248 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2249 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2251 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2252 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2253 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2257 /**************************
2258 * CALCULATE INTERACTIONS *
2259 **************************/
2261 if (gmx_mm_any_lt(rsq22,rcutoff2))
2264 r22 = _mm_mul_ps(rsq22,rinv22);
2265 r22 = _mm_andnot_ps(dummy_mask,r22);
2267 /* EWALD ELECTROSTATICS */
2269 /* Analytical PME correction */
2270 zeta2 = _mm_mul_ps(beta2,rsq22);
2271 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
2272 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2273 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2274 felec = _mm_mul_ps(qq22,felec);
2276 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2280 fscal = _mm_and_ps(fscal,cutoff_mask);
2282 fscal = _mm_andnot_ps(dummy_mask,fscal);
2284 /* Update vectorial force */
2285 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2286 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2287 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2289 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2290 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2291 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2295 /**************************
2296 * CALCULATE INTERACTIONS *
2297 **************************/
2299 if (gmx_mm_any_lt(rsq23,rcutoff2))
2302 r23 = _mm_mul_ps(rsq23,rinv23);
2303 r23 = _mm_andnot_ps(dummy_mask,r23);
2305 /* EWALD ELECTROSTATICS */
2307 /* Analytical PME correction */
2308 zeta2 = _mm_mul_ps(beta2,rsq23);
2309 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
2310 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2311 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2312 felec = _mm_mul_ps(qq23,felec);
2314 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2318 fscal = _mm_and_ps(fscal,cutoff_mask);
2320 fscal = _mm_andnot_ps(dummy_mask,fscal);
2322 /* Update vectorial force */
2323 fix2 = _mm_macc_ps(dx23,fscal,fix2);
2324 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
2325 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
2327 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
2328 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
2329 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
2333 /**************************
2334 * CALCULATE INTERACTIONS *
2335 **************************/
2337 if (gmx_mm_any_lt(rsq31,rcutoff2))
2340 r31 = _mm_mul_ps(rsq31,rinv31);
2341 r31 = _mm_andnot_ps(dummy_mask,r31);
2343 /* EWALD ELECTROSTATICS */
2345 /* Analytical PME correction */
2346 zeta2 = _mm_mul_ps(beta2,rsq31);
2347 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
2348 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2349 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2350 felec = _mm_mul_ps(qq31,felec);
2352 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2356 fscal = _mm_and_ps(fscal,cutoff_mask);
2358 fscal = _mm_andnot_ps(dummy_mask,fscal);
2360 /* Update vectorial force */
2361 fix3 = _mm_macc_ps(dx31,fscal,fix3);
2362 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
2363 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
2365 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
2366 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
2367 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
2371 /**************************
2372 * CALCULATE INTERACTIONS *
2373 **************************/
2375 if (gmx_mm_any_lt(rsq32,rcutoff2))
2378 r32 = _mm_mul_ps(rsq32,rinv32);
2379 r32 = _mm_andnot_ps(dummy_mask,r32);
2381 /* EWALD ELECTROSTATICS */
2383 /* Analytical PME correction */
2384 zeta2 = _mm_mul_ps(beta2,rsq32);
2385 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
2386 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2387 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2388 felec = _mm_mul_ps(qq32,felec);
2390 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2394 fscal = _mm_and_ps(fscal,cutoff_mask);
2396 fscal = _mm_andnot_ps(dummy_mask,fscal);
2398 /* Update vectorial force */
2399 fix3 = _mm_macc_ps(dx32,fscal,fix3);
2400 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
2401 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2403 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2404 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2405 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2409 /**************************
2410 * CALCULATE INTERACTIONS *
2411 **************************/
2413 if (gmx_mm_any_lt(rsq33,rcutoff2))
2416 r33 = _mm_mul_ps(rsq33,rinv33);
2417 r33 = _mm_andnot_ps(dummy_mask,r33);
2419 /* EWALD ELECTROSTATICS */
2421 /* Analytical PME correction */
2422 zeta2 = _mm_mul_ps(beta2,rsq33);
2423 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
2424 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2425 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2426 felec = _mm_mul_ps(qq33,felec);
2428 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2432 fscal = _mm_and_ps(fscal,cutoff_mask);
2434 fscal = _mm_andnot_ps(dummy_mask,fscal);
2436 /* Update vectorial force */
2437 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2438 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2439 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2441 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2442 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2443 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2447 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2448 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2449 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2450 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2452 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2453 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2454 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2456 /* Inner loop uses 324 flops */
2459 /* End of innermost loop */
2461 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2462 f+i_coord_offset,fshift+i_shift_offset);
2464 /* Increment number of inner iterations */
2465 inneriter += j_index_end - j_index_start;
2467 /* Outer loop uses 24 flops */
2470 /* Increment number of outer iterations */
2473 /* Update outer/inner flops */
2475 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*324);