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_ElecEwSw_VdwNone_GeomW4W4_VF_avx_128_fma_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: None
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEwSw_VdwNone_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 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
72 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
74 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
75 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
76 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
77 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
78 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
79 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
80 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
81 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
82 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
83 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
84 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
85 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
86 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
87 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
88 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
89 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
90 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
93 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
94 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
96 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
97 real rswitch_scalar,d_scalar;
98 __m128 dummy_mask,cutoff_mask;
99 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
100 __m128 one = _mm_set1_ps(1.0);
101 __m128 two = _mm_set1_ps(2.0);
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = _mm_set1_ps(fr->epsfac);
114 charge = mdatoms->chargeA;
116 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
117 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
118 beta2 = _mm_mul_ps(beta,beta);
119 beta3 = _mm_mul_ps(beta,beta2);
120 ewtab = fr->ic->tabq_coul_FDV0;
121 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
122 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
124 /* Setup water-specific parameters */
125 inr = nlist->iinr[0];
126 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
127 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
128 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
130 jq1 = _mm_set1_ps(charge[inr+1]);
131 jq2 = _mm_set1_ps(charge[inr+2]);
132 jq3 = _mm_set1_ps(charge[inr+3]);
133 qq11 = _mm_mul_ps(iq1,jq1);
134 qq12 = _mm_mul_ps(iq1,jq2);
135 qq13 = _mm_mul_ps(iq1,jq3);
136 qq21 = _mm_mul_ps(iq2,jq1);
137 qq22 = _mm_mul_ps(iq2,jq2);
138 qq23 = _mm_mul_ps(iq2,jq3);
139 qq31 = _mm_mul_ps(iq3,jq1);
140 qq32 = _mm_mul_ps(iq3,jq2);
141 qq33 = _mm_mul_ps(iq3,jq3);
143 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
144 rcutoff_scalar = fr->rcoulomb;
145 rcutoff = _mm_set1_ps(rcutoff_scalar);
146 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
148 rswitch_scalar = fr->rcoulomb_switch;
149 rswitch = _mm_set1_ps(rswitch_scalar);
150 /* Setup switch parameters */
151 d_scalar = rcutoff_scalar-rswitch_scalar;
152 d = _mm_set1_ps(d_scalar);
153 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
154 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
155 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
156 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
157 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
158 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
160 /* Avoid stupid compiler warnings */
161 jnrA = jnrB = jnrC = jnrD = 0;
170 for(iidx=0;iidx<4*DIM;iidx++)
175 /* Start outer loop over neighborlists */
176 for(iidx=0; iidx<nri; iidx++)
178 /* Load shift vector for this list */
179 i_shift_offset = DIM*shiftidx[iidx];
181 /* Load limits for loop over neighbors */
182 j_index_start = jindex[iidx];
183 j_index_end = jindex[iidx+1];
185 /* Get outer coordinate index */
187 i_coord_offset = DIM*inr;
189 /* Load i particle coords and add shift vector */
190 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
191 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
193 fix1 = _mm_setzero_ps();
194 fiy1 = _mm_setzero_ps();
195 fiz1 = _mm_setzero_ps();
196 fix2 = _mm_setzero_ps();
197 fiy2 = _mm_setzero_ps();
198 fiz2 = _mm_setzero_ps();
199 fix3 = _mm_setzero_ps();
200 fiy3 = _mm_setzero_ps();
201 fiz3 = _mm_setzero_ps();
203 /* Reset potential sums */
204 velecsum = _mm_setzero_ps();
206 /* Start inner kernel loop */
207 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
210 /* Get j neighbor index, and coordinate index */
215 j_coord_offsetA = DIM*jnrA;
216 j_coord_offsetB = DIM*jnrB;
217 j_coord_offsetC = DIM*jnrC;
218 j_coord_offsetD = DIM*jnrD;
220 /* load j atom coordinates */
221 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
222 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
223 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
225 /* Calculate displacement vector */
226 dx11 = _mm_sub_ps(ix1,jx1);
227 dy11 = _mm_sub_ps(iy1,jy1);
228 dz11 = _mm_sub_ps(iz1,jz1);
229 dx12 = _mm_sub_ps(ix1,jx2);
230 dy12 = _mm_sub_ps(iy1,jy2);
231 dz12 = _mm_sub_ps(iz1,jz2);
232 dx13 = _mm_sub_ps(ix1,jx3);
233 dy13 = _mm_sub_ps(iy1,jy3);
234 dz13 = _mm_sub_ps(iz1,jz3);
235 dx21 = _mm_sub_ps(ix2,jx1);
236 dy21 = _mm_sub_ps(iy2,jy1);
237 dz21 = _mm_sub_ps(iz2,jz1);
238 dx22 = _mm_sub_ps(ix2,jx2);
239 dy22 = _mm_sub_ps(iy2,jy2);
240 dz22 = _mm_sub_ps(iz2,jz2);
241 dx23 = _mm_sub_ps(ix2,jx3);
242 dy23 = _mm_sub_ps(iy2,jy3);
243 dz23 = _mm_sub_ps(iz2,jz3);
244 dx31 = _mm_sub_ps(ix3,jx1);
245 dy31 = _mm_sub_ps(iy3,jy1);
246 dz31 = _mm_sub_ps(iz3,jz1);
247 dx32 = _mm_sub_ps(ix3,jx2);
248 dy32 = _mm_sub_ps(iy3,jy2);
249 dz32 = _mm_sub_ps(iz3,jz2);
250 dx33 = _mm_sub_ps(ix3,jx3);
251 dy33 = _mm_sub_ps(iy3,jy3);
252 dz33 = _mm_sub_ps(iz3,jz3);
254 /* Calculate squared distance and things based on it */
255 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
256 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
257 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
258 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
259 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
260 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
261 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
262 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
263 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
265 rinv11 = gmx_mm_invsqrt_ps(rsq11);
266 rinv12 = gmx_mm_invsqrt_ps(rsq12);
267 rinv13 = gmx_mm_invsqrt_ps(rsq13);
268 rinv21 = gmx_mm_invsqrt_ps(rsq21);
269 rinv22 = gmx_mm_invsqrt_ps(rsq22);
270 rinv23 = gmx_mm_invsqrt_ps(rsq23);
271 rinv31 = gmx_mm_invsqrt_ps(rsq31);
272 rinv32 = gmx_mm_invsqrt_ps(rsq32);
273 rinv33 = gmx_mm_invsqrt_ps(rsq33);
275 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
276 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
277 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
278 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
279 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
280 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
281 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
282 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
283 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
285 fjx1 = _mm_setzero_ps();
286 fjy1 = _mm_setzero_ps();
287 fjz1 = _mm_setzero_ps();
288 fjx2 = _mm_setzero_ps();
289 fjy2 = _mm_setzero_ps();
290 fjz2 = _mm_setzero_ps();
291 fjx3 = _mm_setzero_ps();
292 fjy3 = _mm_setzero_ps();
293 fjz3 = _mm_setzero_ps();
295 /**************************
296 * CALCULATE INTERACTIONS *
297 **************************/
299 if (gmx_mm_any_lt(rsq11,rcutoff2))
302 r11 = _mm_mul_ps(rsq11,rinv11);
304 /* EWALD ELECTROSTATICS */
306 /* Analytical PME correction */
307 zeta2 = _mm_mul_ps(beta2,rsq11);
308 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
309 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
310 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
311 felec = _mm_mul_ps(qq11,felec);
312 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
313 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
314 velec = _mm_mul_ps(qq11,velec);
316 d = _mm_sub_ps(r11,rswitch);
317 d = _mm_max_ps(d,_mm_setzero_ps());
318 d2 = _mm_mul_ps(d,d);
319 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
321 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
323 /* Evaluate switch function */
324 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
325 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) );
326 velec = _mm_mul_ps(velec,sw);
327 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
329 /* Update potential sum for this i atom from the interaction with this j atom. */
330 velec = _mm_and_ps(velec,cutoff_mask);
331 velecsum = _mm_add_ps(velecsum,velec);
335 fscal = _mm_and_ps(fscal,cutoff_mask);
337 /* Update vectorial force */
338 fix1 = _mm_macc_ps(dx11,fscal,fix1);
339 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
340 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
342 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
343 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
344 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
348 /**************************
349 * CALCULATE INTERACTIONS *
350 **************************/
352 if (gmx_mm_any_lt(rsq12,rcutoff2))
355 r12 = _mm_mul_ps(rsq12,rinv12);
357 /* EWALD ELECTROSTATICS */
359 /* Analytical PME correction */
360 zeta2 = _mm_mul_ps(beta2,rsq12);
361 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
362 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
363 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
364 felec = _mm_mul_ps(qq12,felec);
365 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
366 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
367 velec = _mm_mul_ps(qq12,velec);
369 d = _mm_sub_ps(r12,rswitch);
370 d = _mm_max_ps(d,_mm_setzero_ps());
371 d2 = _mm_mul_ps(d,d);
372 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
374 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
376 /* Evaluate switch function */
377 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
378 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) );
379 velec = _mm_mul_ps(velec,sw);
380 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
382 /* Update potential sum for this i atom from the interaction with this j atom. */
383 velec = _mm_and_ps(velec,cutoff_mask);
384 velecsum = _mm_add_ps(velecsum,velec);
388 fscal = _mm_and_ps(fscal,cutoff_mask);
390 /* Update vectorial force */
391 fix1 = _mm_macc_ps(dx12,fscal,fix1);
392 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
393 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
395 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
396 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
397 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
401 /**************************
402 * CALCULATE INTERACTIONS *
403 **************************/
405 if (gmx_mm_any_lt(rsq13,rcutoff2))
408 r13 = _mm_mul_ps(rsq13,rinv13);
410 /* EWALD ELECTROSTATICS */
412 /* Analytical PME correction */
413 zeta2 = _mm_mul_ps(beta2,rsq13);
414 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
415 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
416 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
417 felec = _mm_mul_ps(qq13,felec);
418 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
419 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
420 velec = _mm_mul_ps(qq13,velec);
422 d = _mm_sub_ps(r13,rswitch);
423 d = _mm_max_ps(d,_mm_setzero_ps());
424 d2 = _mm_mul_ps(d,d);
425 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
427 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
429 /* Evaluate switch function */
430 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
431 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv13,_mm_mul_ps(velec,dsw)) );
432 velec = _mm_mul_ps(velec,sw);
433 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
435 /* Update potential sum for this i atom from the interaction with this j atom. */
436 velec = _mm_and_ps(velec,cutoff_mask);
437 velecsum = _mm_add_ps(velecsum,velec);
441 fscal = _mm_and_ps(fscal,cutoff_mask);
443 /* Update vectorial force */
444 fix1 = _mm_macc_ps(dx13,fscal,fix1);
445 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
446 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
448 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
449 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
450 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
454 /**************************
455 * CALCULATE INTERACTIONS *
456 **************************/
458 if (gmx_mm_any_lt(rsq21,rcutoff2))
461 r21 = _mm_mul_ps(rsq21,rinv21);
463 /* EWALD ELECTROSTATICS */
465 /* Analytical PME correction */
466 zeta2 = _mm_mul_ps(beta2,rsq21);
467 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
468 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
469 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
470 felec = _mm_mul_ps(qq21,felec);
471 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
472 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
473 velec = _mm_mul_ps(qq21,velec);
475 d = _mm_sub_ps(r21,rswitch);
476 d = _mm_max_ps(d,_mm_setzero_ps());
477 d2 = _mm_mul_ps(d,d);
478 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
480 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
482 /* Evaluate switch function */
483 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
484 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) );
485 velec = _mm_mul_ps(velec,sw);
486 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
488 /* Update potential sum for this i atom from the interaction with this j atom. */
489 velec = _mm_and_ps(velec,cutoff_mask);
490 velecsum = _mm_add_ps(velecsum,velec);
494 fscal = _mm_and_ps(fscal,cutoff_mask);
496 /* Update vectorial force */
497 fix2 = _mm_macc_ps(dx21,fscal,fix2);
498 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
499 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
501 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
502 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
503 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
507 /**************************
508 * CALCULATE INTERACTIONS *
509 **************************/
511 if (gmx_mm_any_lt(rsq22,rcutoff2))
514 r22 = _mm_mul_ps(rsq22,rinv22);
516 /* EWALD ELECTROSTATICS */
518 /* Analytical PME correction */
519 zeta2 = _mm_mul_ps(beta2,rsq22);
520 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
521 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
522 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
523 felec = _mm_mul_ps(qq22,felec);
524 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
525 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
526 velec = _mm_mul_ps(qq22,velec);
528 d = _mm_sub_ps(r22,rswitch);
529 d = _mm_max_ps(d,_mm_setzero_ps());
530 d2 = _mm_mul_ps(d,d);
531 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
533 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
535 /* Evaluate switch function */
536 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
537 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) );
538 velec = _mm_mul_ps(velec,sw);
539 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
541 /* Update potential sum for this i atom from the interaction with this j atom. */
542 velec = _mm_and_ps(velec,cutoff_mask);
543 velecsum = _mm_add_ps(velecsum,velec);
547 fscal = _mm_and_ps(fscal,cutoff_mask);
549 /* Update vectorial force */
550 fix2 = _mm_macc_ps(dx22,fscal,fix2);
551 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
552 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
554 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
555 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
556 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
560 /**************************
561 * CALCULATE INTERACTIONS *
562 **************************/
564 if (gmx_mm_any_lt(rsq23,rcutoff2))
567 r23 = _mm_mul_ps(rsq23,rinv23);
569 /* EWALD ELECTROSTATICS */
571 /* Analytical PME correction */
572 zeta2 = _mm_mul_ps(beta2,rsq23);
573 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
574 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
575 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
576 felec = _mm_mul_ps(qq23,felec);
577 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
578 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
579 velec = _mm_mul_ps(qq23,velec);
581 d = _mm_sub_ps(r23,rswitch);
582 d = _mm_max_ps(d,_mm_setzero_ps());
583 d2 = _mm_mul_ps(d,d);
584 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
586 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
588 /* Evaluate switch function */
589 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
590 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv23,_mm_mul_ps(velec,dsw)) );
591 velec = _mm_mul_ps(velec,sw);
592 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
594 /* Update potential sum for this i atom from the interaction with this j atom. */
595 velec = _mm_and_ps(velec,cutoff_mask);
596 velecsum = _mm_add_ps(velecsum,velec);
600 fscal = _mm_and_ps(fscal,cutoff_mask);
602 /* Update vectorial force */
603 fix2 = _mm_macc_ps(dx23,fscal,fix2);
604 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
605 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
607 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
608 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
609 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
613 /**************************
614 * CALCULATE INTERACTIONS *
615 **************************/
617 if (gmx_mm_any_lt(rsq31,rcutoff2))
620 r31 = _mm_mul_ps(rsq31,rinv31);
622 /* EWALD ELECTROSTATICS */
624 /* Analytical PME correction */
625 zeta2 = _mm_mul_ps(beta2,rsq31);
626 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
627 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
628 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
629 felec = _mm_mul_ps(qq31,felec);
630 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
631 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
632 velec = _mm_mul_ps(qq31,velec);
634 d = _mm_sub_ps(r31,rswitch);
635 d = _mm_max_ps(d,_mm_setzero_ps());
636 d2 = _mm_mul_ps(d,d);
637 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
639 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
641 /* Evaluate switch function */
642 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
643 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv31,_mm_mul_ps(velec,dsw)) );
644 velec = _mm_mul_ps(velec,sw);
645 cutoff_mask = _mm_cmplt_ps(rsq31,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(dx31,fscal,fix3);
657 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
658 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
660 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
661 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
662 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
666 /**************************
667 * CALCULATE INTERACTIONS *
668 **************************/
670 if (gmx_mm_any_lt(rsq32,rcutoff2))
673 r32 = _mm_mul_ps(rsq32,rinv32);
675 /* EWALD ELECTROSTATICS */
677 /* Analytical PME correction */
678 zeta2 = _mm_mul_ps(beta2,rsq32);
679 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
680 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
681 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
682 felec = _mm_mul_ps(qq32,felec);
683 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
684 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
685 velec = _mm_mul_ps(qq32,velec);
687 d = _mm_sub_ps(r32,rswitch);
688 d = _mm_max_ps(d,_mm_setzero_ps());
689 d2 = _mm_mul_ps(d,d);
690 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
692 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
694 /* Evaluate switch function */
695 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
696 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv32,_mm_mul_ps(velec,dsw)) );
697 velec = _mm_mul_ps(velec,sw);
698 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
700 /* Update potential sum for this i atom from the interaction with this j atom. */
701 velec = _mm_and_ps(velec,cutoff_mask);
702 velecsum = _mm_add_ps(velecsum,velec);
706 fscal = _mm_and_ps(fscal,cutoff_mask);
708 /* Update vectorial force */
709 fix3 = _mm_macc_ps(dx32,fscal,fix3);
710 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
711 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
713 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
714 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
715 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
719 /**************************
720 * CALCULATE INTERACTIONS *
721 **************************/
723 if (gmx_mm_any_lt(rsq33,rcutoff2))
726 r33 = _mm_mul_ps(rsq33,rinv33);
728 /* EWALD ELECTROSTATICS */
730 /* Analytical PME correction */
731 zeta2 = _mm_mul_ps(beta2,rsq33);
732 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
733 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
734 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
735 felec = _mm_mul_ps(qq33,felec);
736 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
737 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
738 velec = _mm_mul_ps(qq33,velec);
740 d = _mm_sub_ps(r33,rswitch);
741 d = _mm_max_ps(d,_mm_setzero_ps());
742 d2 = _mm_mul_ps(d,d);
743 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
745 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
747 /* Evaluate switch function */
748 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
749 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv33,_mm_mul_ps(velec,dsw)) );
750 velec = _mm_mul_ps(velec,sw);
751 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
753 /* Update potential sum for this i atom from the interaction with this j atom. */
754 velec = _mm_and_ps(velec,cutoff_mask);
755 velecsum = _mm_add_ps(velecsum,velec);
759 fscal = _mm_and_ps(fscal,cutoff_mask);
761 /* Update vectorial force */
762 fix3 = _mm_macc_ps(dx33,fscal,fix3);
763 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
764 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
766 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
767 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
768 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
772 fjptrA = f+j_coord_offsetA;
773 fjptrB = f+j_coord_offsetB;
774 fjptrC = f+j_coord_offsetC;
775 fjptrD = f+j_coord_offsetD;
777 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
778 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
780 /* Inner loop uses 477 flops */
786 /* Get j neighbor index, and coordinate index */
787 jnrlistA = jjnr[jidx];
788 jnrlistB = jjnr[jidx+1];
789 jnrlistC = jjnr[jidx+2];
790 jnrlistD = jjnr[jidx+3];
791 /* Sign of each element will be negative for non-real atoms.
792 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
793 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
795 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
796 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
797 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
798 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
799 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
800 j_coord_offsetA = DIM*jnrA;
801 j_coord_offsetB = DIM*jnrB;
802 j_coord_offsetC = DIM*jnrC;
803 j_coord_offsetD = DIM*jnrD;
805 /* load j atom coordinates */
806 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
807 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
808 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
810 /* Calculate displacement vector */
811 dx11 = _mm_sub_ps(ix1,jx1);
812 dy11 = _mm_sub_ps(iy1,jy1);
813 dz11 = _mm_sub_ps(iz1,jz1);
814 dx12 = _mm_sub_ps(ix1,jx2);
815 dy12 = _mm_sub_ps(iy1,jy2);
816 dz12 = _mm_sub_ps(iz1,jz2);
817 dx13 = _mm_sub_ps(ix1,jx3);
818 dy13 = _mm_sub_ps(iy1,jy3);
819 dz13 = _mm_sub_ps(iz1,jz3);
820 dx21 = _mm_sub_ps(ix2,jx1);
821 dy21 = _mm_sub_ps(iy2,jy1);
822 dz21 = _mm_sub_ps(iz2,jz1);
823 dx22 = _mm_sub_ps(ix2,jx2);
824 dy22 = _mm_sub_ps(iy2,jy2);
825 dz22 = _mm_sub_ps(iz2,jz2);
826 dx23 = _mm_sub_ps(ix2,jx3);
827 dy23 = _mm_sub_ps(iy2,jy3);
828 dz23 = _mm_sub_ps(iz2,jz3);
829 dx31 = _mm_sub_ps(ix3,jx1);
830 dy31 = _mm_sub_ps(iy3,jy1);
831 dz31 = _mm_sub_ps(iz3,jz1);
832 dx32 = _mm_sub_ps(ix3,jx2);
833 dy32 = _mm_sub_ps(iy3,jy2);
834 dz32 = _mm_sub_ps(iz3,jz2);
835 dx33 = _mm_sub_ps(ix3,jx3);
836 dy33 = _mm_sub_ps(iy3,jy3);
837 dz33 = _mm_sub_ps(iz3,jz3);
839 /* Calculate squared distance and things based on it */
840 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
841 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
842 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
843 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
844 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
845 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
846 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
847 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
848 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
850 rinv11 = gmx_mm_invsqrt_ps(rsq11);
851 rinv12 = gmx_mm_invsqrt_ps(rsq12);
852 rinv13 = gmx_mm_invsqrt_ps(rsq13);
853 rinv21 = gmx_mm_invsqrt_ps(rsq21);
854 rinv22 = gmx_mm_invsqrt_ps(rsq22);
855 rinv23 = gmx_mm_invsqrt_ps(rsq23);
856 rinv31 = gmx_mm_invsqrt_ps(rsq31);
857 rinv32 = gmx_mm_invsqrt_ps(rsq32);
858 rinv33 = gmx_mm_invsqrt_ps(rsq33);
860 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
861 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
862 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
863 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
864 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
865 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
866 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
867 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
868 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
870 fjx1 = _mm_setzero_ps();
871 fjy1 = _mm_setzero_ps();
872 fjz1 = _mm_setzero_ps();
873 fjx2 = _mm_setzero_ps();
874 fjy2 = _mm_setzero_ps();
875 fjz2 = _mm_setzero_ps();
876 fjx3 = _mm_setzero_ps();
877 fjy3 = _mm_setzero_ps();
878 fjz3 = _mm_setzero_ps();
880 /**************************
881 * CALCULATE INTERACTIONS *
882 **************************/
884 if (gmx_mm_any_lt(rsq11,rcutoff2))
887 r11 = _mm_mul_ps(rsq11,rinv11);
888 r11 = _mm_andnot_ps(dummy_mask,r11);
890 /* EWALD ELECTROSTATICS */
892 /* Analytical PME correction */
893 zeta2 = _mm_mul_ps(beta2,rsq11);
894 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
895 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
896 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
897 felec = _mm_mul_ps(qq11,felec);
898 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
899 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
900 velec = _mm_mul_ps(qq11,velec);
902 d = _mm_sub_ps(r11,rswitch);
903 d = _mm_max_ps(d,_mm_setzero_ps());
904 d2 = _mm_mul_ps(d,d);
905 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
907 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
909 /* Evaluate switch function */
910 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
911 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) );
912 velec = _mm_mul_ps(velec,sw);
913 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
915 /* Update potential sum for this i atom from the interaction with this j atom. */
916 velec = _mm_and_ps(velec,cutoff_mask);
917 velec = _mm_andnot_ps(dummy_mask,velec);
918 velecsum = _mm_add_ps(velecsum,velec);
922 fscal = _mm_and_ps(fscal,cutoff_mask);
924 fscal = _mm_andnot_ps(dummy_mask,fscal);
926 /* Update vectorial force */
927 fix1 = _mm_macc_ps(dx11,fscal,fix1);
928 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
929 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
931 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
932 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
933 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
937 /**************************
938 * CALCULATE INTERACTIONS *
939 **************************/
941 if (gmx_mm_any_lt(rsq12,rcutoff2))
944 r12 = _mm_mul_ps(rsq12,rinv12);
945 r12 = _mm_andnot_ps(dummy_mask,r12);
947 /* EWALD ELECTROSTATICS */
949 /* Analytical PME correction */
950 zeta2 = _mm_mul_ps(beta2,rsq12);
951 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
952 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
953 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
954 felec = _mm_mul_ps(qq12,felec);
955 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
956 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
957 velec = _mm_mul_ps(qq12,velec);
959 d = _mm_sub_ps(r12,rswitch);
960 d = _mm_max_ps(d,_mm_setzero_ps());
961 d2 = _mm_mul_ps(d,d);
962 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
964 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
966 /* Evaluate switch function */
967 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
968 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) );
969 velec = _mm_mul_ps(velec,sw);
970 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
972 /* Update potential sum for this i atom from the interaction with this j atom. */
973 velec = _mm_and_ps(velec,cutoff_mask);
974 velec = _mm_andnot_ps(dummy_mask,velec);
975 velecsum = _mm_add_ps(velecsum,velec);
979 fscal = _mm_and_ps(fscal,cutoff_mask);
981 fscal = _mm_andnot_ps(dummy_mask,fscal);
983 /* Update vectorial force */
984 fix1 = _mm_macc_ps(dx12,fscal,fix1);
985 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
986 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
988 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
989 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
990 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
994 /**************************
995 * CALCULATE INTERACTIONS *
996 **************************/
998 if (gmx_mm_any_lt(rsq13,rcutoff2))
1001 r13 = _mm_mul_ps(rsq13,rinv13);
1002 r13 = _mm_andnot_ps(dummy_mask,r13);
1004 /* EWALD ELECTROSTATICS */
1006 /* Analytical PME correction */
1007 zeta2 = _mm_mul_ps(beta2,rsq13);
1008 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1009 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1010 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1011 felec = _mm_mul_ps(qq13,felec);
1012 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1013 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
1014 velec = _mm_mul_ps(qq13,velec);
1016 d = _mm_sub_ps(r13,rswitch);
1017 d = _mm_max_ps(d,_mm_setzero_ps());
1018 d2 = _mm_mul_ps(d,d);
1019 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1021 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1023 /* Evaluate switch function */
1024 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1025 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv13,_mm_mul_ps(velec,dsw)) );
1026 velec = _mm_mul_ps(velec,sw);
1027 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1029 /* Update potential sum for this i atom from the interaction with this j atom. */
1030 velec = _mm_and_ps(velec,cutoff_mask);
1031 velec = _mm_andnot_ps(dummy_mask,velec);
1032 velecsum = _mm_add_ps(velecsum,velec);
1036 fscal = _mm_and_ps(fscal,cutoff_mask);
1038 fscal = _mm_andnot_ps(dummy_mask,fscal);
1040 /* Update vectorial force */
1041 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1042 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1043 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1045 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1046 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1047 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1051 /**************************
1052 * CALCULATE INTERACTIONS *
1053 **************************/
1055 if (gmx_mm_any_lt(rsq21,rcutoff2))
1058 r21 = _mm_mul_ps(rsq21,rinv21);
1059 r21 = _mm_andnot_ps(dummy_mask,r21);
1061 /* EWALD ELECTROSTATICS */
1063 /* Analytical PME correction */
1064 zeta2 = _mm_mul_ps(beta2,rsq21);
1065 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1066 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1067 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1068 felec = _mm_mul_ps(qq21,felec);
1069 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1070 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
1071 velec = _mm_mul_ps(qq21,velec);
1073 d = _mm_sub_ps(r21,rswitch);
1074 d = _mm_max_ps(d,_mm_setzero_ps());
1075 d2 = _mm_mul_ps(d,d);
1076 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1078 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1080 /* Evaluate switch function */
1081 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1082 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) );
1083 velec = _mm_mul_ps(velec,sw);
1084 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1086 /* Update potential sum for this i atom from the interaction with this j atom. */
1087 velec = _mm_and_ps(velec,cutoff_mask);
1088 velec = _mm_andnot_ps(dummy_mask,velec);
1089 velecsum = _mm_add_ps(velecsum,velec);
1093 fscal = _mm_and_ps(fscal,cutoff_mask);
1095 fscal = _mm_andnot_ps(dummy_mask,fscal);
1097 /* Update vectorial force */
1098 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1099 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1100 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1102 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1103 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1104 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1108 /**************************
1109 * CALCULATE INTERACTIONS *
1110 **************************/
1112 if (gmx_mm_any_lt(rsq22,rcutoff2))
1115 r22 = _mm_mul_ps(rsq22,rinv22);
1116 r22 = _mm_andnot_ps(dummy_mask,r22);
1118 /* EWALD ELECTROSTATICS */
1120 /* Analytical PME correction */
1121 zeta2 = _mm_mul_ps(beta2,rsq22);
1122 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1123 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1124 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1125 felec = _mm_mul_ps(qq22,felec);
1126 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1127 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
1128 velec = _mm_mul_ps(qq22,velec);
1130 d = _mm_sub_ps(r22,rswitch);
1131 d = _mm_max_ps(d,_mm_setzero_ps());
1132 d2 = _mm_mul_ps(d,d);
1133 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1135 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1137 /* Evaluate switch function */
1138 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1139 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) );
1140 velec = _mm_mul_ps(velec,sw);
1141 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1143 /* Update potential sum for this i atom from the interaction with this j atom. */
1144 velec = _mm_and_ps(velec,cutoff_mask);
1145 velec = _mm_andnot_ps(dummy_mask,velec);
1146 velecsum = _mm_add_ps(velecsum,velec);
1150 fscal = _mm_and_ps(fscal,cutoff_mask);
1152 fscal = _mm_andnot_ps(dummy_mask,fscal);
1154 /* Update vectorial force */
1155 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1156 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1157 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1159 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1160 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1161 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1165 /**************************
1166 * CALCULATE INTERACTIONS *
1167 **************************/
1169 if (gmx_mm_any_lt(rsq23,rcutoff2))
1172 r23 = _mm_mul_ps(rsq23,rinv23);
1173 r23 = _mm_andnot_ps(dummy_mask,r23);
1175 /* EWALD ELECTROSTATICS */
1177 /* Analytical PME correction */
1178 zeta2 = _mm_mul_ps(beta2,rsq23);
1179 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1180 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1181 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1182 felec = _mm_mul_ps(qq23,felec);
1183 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1184 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
1185 velec = _mm_mul_ps(qq23,velec);
1187 d = _mm_sub_ps(r23,rswitch);
1188 d = _mm_max_ps(d,_mm_setzero_ps());
1189 d2 = _mm_mul_ps(d,d);
1190 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1192 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1194 /* Evaluate switch function */
1195 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1196 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv23,_mm_mul_ps(velec,dsw)) );
1197 velec = _mm_mul_ps(velec,sw);
1198 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1200 /* Update potential sum for this i atom from the interaction with this j atom. */
1201 velec = _mm_and_ps(velec,cutoff_mask);
1202 velec = _mm_andnot_ps(dummy_mask,velec);
1203 velecsum = _mm_add_ps(velecsum,velec);
1207 fscal = _mm_and_ps(fscal,cutoff_mask);
1209 fscal = _mm_andnot_ps(dummy_mask,fscal);
1211 /* Update vectorial force */
1212 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1213 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1214 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1216 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1217 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1218 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1222 /**************************
1223 * CALCULATE INTERACTIONS *
1224 **************************/
1226 if (gmx_mm_any_lt(rsq31,rcutoff2))
1229 r31 = _mm_mul_ps(rsq31,rinv31);
1230 r31 = _mm_andnot_ps(dummy_mask,r31);
1232 /* EWALD ELECTROSTATICS */
1234 /* Analytical PME correction */
1235 zeta2 = _mm_mul_ps(beta2,rsq31);
1236 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1237 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1238 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1239 felec = _mm_mul_ps(qq31,felec);
1240 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1241 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
1242 velec = _mm_mul_ps(qq31,velec);
1244 d = _mm_sub_ps(r31,rswitch);
1245 d = _mm_max_ps(d,_mm_setzero_ps());
1246 d2 = _mm_mul_ps(d,d);
1247 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1249 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1251 /* Evaluate switch function */
1252 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1253 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv31,_mm_mul_ps(velec,dsw)) );
1254 velec = _mm_mul_ps(velec,sw);
1255 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1257 /* Update potential sum for this i atom from the interaction with this j atom. */
1258 velec = _mm_and_ps(velec,cutoff_mask);
1259 velec = _mm_andnot_ps(dummy_mask,velec);
1260 velecsum = _mm_add_ps(velecsum,velec);
1264 fscal = _mm_and_ps(fscal,cutoff_mask);
1266 fscal = _mm_andnot_ps(dummy_mask,fscal);
1268 /* Update vectorial force */
1269 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1270 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1271 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1273 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1274 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1275 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1279 /**************************
1280 * CALCULATE INTERACTIONS *
1281 **************************/
1283 if (gmx_mm_any_lt(rsq32,rcutoff2))
1286 r32 = _mm_mul_ps(rsq32,rinv32);
1287 r32 = _mm_andnot_ps(dummy_mask,r32);
1289 /* EWALD ELECTROSTATICS */
1291 /* Analytical PME correction */
1292 zeta2 = _mm_mul_ps(beta2,rsq32);
1293 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1294 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1295 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1296 felec = _mm_mul_ps(qq32,felec);
1297 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1298 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
1299 velec = _mm_mul_ps(qq32,velec);
1301 d = _mm_sub_ps(r32,rswitch);
1302 d = _mm_max_ps(d,_mm_setzero_ps());
1303 d2 = _mm_mul_ps(d,d);
1304 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1306 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1308 /* Evaluate switch function */
1309 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1310 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv32,_mm_mul_ps(velec,dsw)) );
1311 velec = _mm_mul_ps(velec,sw);
1312 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1314 /* Update potential sum for this i atom from the interaction with this j atom. */
1315 velec = _mm_and_ps(velec,cutoff_mask);
1316 velec = _mm_andnot_ps(dummy_mask,velec);
1317 velecsum = _mm_add_ps(velecsum,velec);
1321 fscal = _mm_and_ps(fscal,cutoff_mask);
1323 fscal = _mm_andnot_ps(dummy_mask,fscal);
1325 /* Update vectorial force */
1326 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1327 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1328 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1330 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1331 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1332 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1336 /**************************
1337 * CALCULATE INTERACTIONS *
1338 **************************/
1340 if (gmx_mm_any_lt(rsq33,rcutoff2))
1343 r33 = _mm_mul_ps(rsq33,rinv33);
1344 r33 = _mm_andnot_ps(dummy_mask,r33);
1346 /* EWALD ELECTROSTATICS */
1348 /* Analytical PME correction */
1349 zeta2 = _mm_mul_ps(beta2,rsq33);
1350 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1351 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1352 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1353 felec = _mm_mul_ps(qq33,felec);
1354 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1355 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
1356 velec = _mm_mul_ps(qq33,velec);
1358 d = _mm_sub_ps(r33,rswitch);
1359 d = _mm_max_ps(d,_mm_setzero_ps());
1360 d2 = _mm_mul_ps(d,d);
1361 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1363 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1365 /* Evaluate switch function */
1366 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1367 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv33,_mm_mul_ps(velec,dsw)) );
1368 velec = _mm_mul_ps(velec,sw);
1369 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1371 /* Update potential sum for this i atom from the interaction with this j atom. */
1372 velec = _mm_and_ps(velec,cutoff_mask);
1373 velec = _mm_andnot_ps(dummy_mask,velec);
1374 velecsum = _mm_add_ps(velecsum,velec);
1378 fscal = _mm_and_ps(fscal,cutoff_mask);
1380 fscal = _mm_andnot_ps(dummy_mask,fscal);
1382 /* Update vectorial force */
1383 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1384 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1385 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1387 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1388 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1389 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1393 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1394 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1395 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1396 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1398 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1399 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1401 /* Inner loop uses 486 flops */
1404 /* End of innermost loop */
1406 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1407 f+i_coord_offset+DIM,fshift+i_shift_offset);
1410 /* Update potential energies */
1411 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1413 /* Increment number of inner iterations */
1414 inneriter += j_index_end - j_index_start;
1416 /* Outer loop uses 19 flops */
1419 /* Increment number of outer iterations */
1422 /* Update outer/inner flops */
1424 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*486);
1427 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW4W4_F_avx_128_fma_single
1428 * Electrostatics interaction: Ewald
1429 * VdW interaction: None
1430 * Geometry: Water4-Water4
1431 * Calculate force/pot: Force
1434 nb_kernel_ElecEwSw_VdwNone_GeomW4W4_F_avx_128_fma_single
1435 (t_nblist * gmx_restrict nlist,
1436 rvec * gmx_restrict xx,
1437 rvec * gmx_restrict ff,
1438 t_forcerec * gmx_restrict fr,
1439 t_mdatoms * gmx_restrict mdatoms,
1440 nb_kernel_data_t * gmx_restrict kernel_data,
1441 t_nrnb * gmx_restrict nrnb)
1443 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1444 * just 0 for non-waters.
1445 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1446 * jnr indices corresponding to data put in the four positions in the SIMD register.
1448 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1449 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1450 int jnrA,jnrB,jnrC,jnrD;
1451 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1452 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1453 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1454 real rcutoff_scalar;
1455 real *shiftvec,*fshift,*x,*f;
1456 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1457 real scratch[4*DIM];
1458 __m128 fscal,rcutoff,rcutoff2,jidxall;
1460 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1462 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1464 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1465 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1466 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1467 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1468 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1469 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1470 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1471 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1472 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1473 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1474 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1475 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1476 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1477 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1478 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1479 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1480 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1483 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1484 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1486 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1487 real rswitch_scalar,d_scalar;
1488 __m128 dummy_mask,cutoff_mask;
1489 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1490 __m128 one = _mm_set1_ps(1.0);
1491 __m128 two = _mm_set1_ps(2.0);
1497 jindex = nlist->jindex;
1499 shiftidx = nlist->shift;
1501 shiftvec = fr->shift_vec[0];
1502 fshift = fr->fshift[0];
1503 facel = _mm_set1_ps(fr->epsfac);
1504 charge = mdatoms->chargeA;
1506 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1507 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
1508 beta2 = _mm_mul_ps(beta,beta);
1509 beta3 = _mm_mul_ps(beta,beta2);
1510 ewtab = fr->ic->tabq_coul_FDV0;
1511 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1512 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1514 /* Setup water-specific parameters */
1515 inr = nlist->iinr[0];
1516 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1517 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1518 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1520 jq1 = _mm_set1_ps(charge[inr+1]);
1521 jq2 = _mm_set1_ps(charge[inr+2]);
1522 jq3 = _mm_set1_ps(charge[inr+3]);
1523 qq11 = _mm_mul_ps(iq1,jq1);
1524 qq12 = _mm_mul_ps(iq1,jq2);
1525 qq13 = _mm_mul_ps(iq1,jq3);
1526 qq21 = _mm_mul_ps(iq2,jq1);
1527 qq22 = _mm_mul_ps(iq2,jq2);
1528 qq23 = _mm_mul_ps(iq2,jq3);
1529 qq31 = _mm_mul_ps(iq3,jq1);
1530 qq32 = _mm_mul_ps(iq3,jq2);
1531 qq33 = _mm_mul_ps(iq3,jq3);
1533 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1534 rcutoff_scalar = fr->rcoulomb;
1535 rcutoff = _mm_set1_ps(rcutoff_scalar);
1536 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1538 rswitch_scalar = fr->rcoulomb_switch;
1539 rswitch = _mm_set1_ps(rswitch_scalar);
1540 /* Setup switch parameters */
1541 d_scalar = rcutoff_scalar-rswitch_scalar;
1542 d = _mm_set1_ps(d_scalar);
1543 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
1544 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1545 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1546 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
1547 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1548 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1550 /* Avoid stupid compiler warnings */
1551 jnrA = jnrB = jnrC = jnrD = 0;
1552 j_coord_offsetA = 0;
1553 j_coord_offsetB = 0;
1554 j_coord_offsetC = 0;
1555 j_coord_offsetD = 0;
1560 for(iidx=0;iidx<4*DIM;iidx++)
1562 scratch[iidx] = 0.0;
1565 /* Start outer loop over neighborlists */
1566 for(iidx=0; iidx<nri; iidx++)
1568 /* Load shift vector for this list */
1569 i_shift_offset = DIM*shiftidx[iidx];
1571 /* Load limits for loop over neighbors */
1572 j_index_start = jindex[iidx];
1573 j_index_end = jindex[iidx+1];
1575 /* Get outer coordinate index */
1577 i_coord_offset = DIM*inr;
1579 /* Load i particle coords and add shift vector */
1580 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1581 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1583 fix1 = _mm_setzero_ps();
1584 fiy1 = _mm_setzero_ps();
1585 fiz1 = _mm_setzero_ps();
1586 fix2 = _mm_setzero_ps();
1587 fiy2 = _mm_setzero_ps();
1588 fiz2 = _mm_setzero_ps();
1589 fix3 = _mm_setzero_ps();
1590 fiy3 = _mm_setzero_ps();
1591 fiz3 = _mm_setzero_ps();
1593 /* Start inner kernel loop */
1594 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1597 /* Get j neighbor index, and coordinate index */
1599 jnrB = jjnr[jidx+1];
1600 jnrC = jjnr[jidx+2];
1601 jnrD = jjnr[jidx+3];
1602 j_coord_offsetA = DIM*jnrA;
1603 j_coord_offsetB = DIM*jnrB;
1604 j_coord_offsetC = DIM*jnrC;
1605 j_coord_offsetD = DIM*jnrD;
1607 /* load j atom coordinates */
1608 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1609 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1610 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1612 /* Calculate displacement vector */
1613 dx11 = _mm_sub_ps(ix1,jx1);
1614 dy11 = _mm_sub_ps(iy1,jy1);
1615 dz11 = _mm_sub_ps(iz1,jz1);
1616 dx12 = _mm_sub_ps(ix1,jx2);
1617 dy12 = _mm_sub_ps(iy1,jy2);
1618 dz12 = _mm_sub_ps(iz1,jz2);
1619 dx13 = _mm_sub_ps(ix1,jx3);
1620 dy13 = _mm_sub_ps(iy1,jy3);
1621 dz13 = _mm_sub_ps(iz1,jz3);
1622 dx21 = _mm_sub_ps(ix2,jx1);
1623 dy21 = _mm_sub_ps(iy2,jy1);
1624 dz21 = _mm_sub_ps(iz2,jz1);
1625 dx22 = _mm_sub_ps(ix2,jx2);
1626 dy22 = _mm_sub_ps(iy2,jy2);
1627 dz22 = _mm_sub_ps(iz2,jz2);
1628 dx23 = _mm_sub_ps(ix2,jx3);
1629 dy23 = _mm_sub_ps(iy2,jy3);
1630 dz23 = _mm_sub_ps(iz2,jz3);
1631 dx31 = _mm_sub_ps(ix3,jx1);
1632 dy31 = _mm_sub_ps(iy3,jy1);
1633 dz31 = _mm_sub_ps(iz3,jz1);
1634 dx32 = _mm_sub_ps(ix3,jx2);
1635 dy32 = _mm_sub_ps(iy3,jy2);
1636 dz32 = _mm_sub_ps(iz3,jz2);
1637 dx33 = _mm_sub_ps(ix3,jx3);
1638 dy33 = _mm_sub_ps(iy3,jy3);
1639 dz33 = _mm_sub_ps(iz3,jz3);
1641 /* Calculate squared distance and things based on it */
1642 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1643 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1644 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1645 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1646 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1647 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1648 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1649 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1650 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1652 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1653 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1654 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1655 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1656 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1657 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1658 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1659 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1660 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1662 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1663 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1664 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1665 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1666 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1667 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1668 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1669 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1670 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1672 fjx1 = _mm_setzero_ps();
1673 fjy1 = _mm_setzero_ps();
1674 fjz1 = _mm_setzero_ps();
1675 fjx2 = _mm_setzero_ps();
1676 fjy2 = _mm_setzero_ps();
1677 fjz2 = _mm_setzero_ps();
1678 fjx3 = _mm_setzero_ps();
1679 fjy3 = _mm_setzero_ps();
1680 fjz3 = _mm_setzero_ps();
1682 /**************************
1683 * CALCULATE INTERACTIONS *
1684 **************************/
1686 if (gmx_mm_any_lt(rsq11,rcutoff2))
1689 r11 = _mm_mul_ps(rsq11,rinv11);
1691 /* EWALD ELECTROSTATICS */
1693 /* Analytical PME correction */
1694 zeta2 = _mm_mul_ps(beta2,rsq11);
1695 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1696 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1697 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1698 felec = _mm_mul_ps(qq11,felec);
1699 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1700 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
1701 velec = _mm_mul_ps(qq11,velec);
1703 d = _mm_sub_ps(r11,rswitch);
1704 d = _mm_max_ps(d,_mm_setzero_ps());
1705 d2 = _mm_mul_ps(d,d);
1706 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1708 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1710 /* Evaluate switch function */
1711 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1712 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) );
1713 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1717 fscal = _mm_and_ps(fscal,cutoff_mask);
1719 /* Update vectorial force */
1720 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1721 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1722 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1724 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1725 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1726 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1730 /**************************
1731 * CALCULATE INTERACTIONS *
1732 **************************/
1734 if (gmx_mm_any_lt(rsq12,rcutoff2))
1737 r12 = _mm_mul_ps(rsq12,rinv12);
1739 /* EWALD ELECTROSTATICS */
1741 /* Analytical PME correction */
1742 zeta2 = _mm_mul_ps(beta2,rsq12);
1743 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1744 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1745 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1746 felec = _mm_mul_ps(qq12,felec);
1747 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1748 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
1749 velec = _mm_mul_ps(qq12,velec);
1751 d = _mm_sub_ps(r12,rswitch);
1752 d = _mm_max_ps(d,_mm_setzero_ps());
1753 d2 = _mm_mul_ps(d,d);
1754 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1756 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1758 /* Evaluate switch function */
1759 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1760 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) );
1761 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1765 fscal = _mm_and_ps(fscal,cutoff_mask);
1767 /* Update vectorial force */
1768 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1769 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1770 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1772 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1773 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1774 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1778 /**************************
1779 * CALCULATE INTERACTIONS *
1780 **************************/
1782 if (gmx_mm_any_lt(rsq13,rcutoff2))
1785 r13 = _mm_mul_ps(rsq13,rinv13);
1787 /* EWALD ELECTROSTATICS */
1789 /* Analytical PME correction */
1790 zeta2 = _mm_mul_ps(beta2,rsq13);
1791 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1792 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1793 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1794 felec = _mm_mul_ps(qq13,felec);
1795 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1796 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
1797 velec = _mm_mul_ps(qq13,velec);
1799 d = _mm_sub_ps(r13,rswitch);
1800 d = _mm_max_ps(d,_mm_setzero_ps());
1801 d2 = _mm_mul_ps(d,d);
1802 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1804 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1806 /* Evaluate switch function */
1807 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1808 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv13,_mm_mul_ps(velec,dsw)) );
1809 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1813 fscal = _mm_and_ps(fscal,cutoff_mask);
1815 /* Update vectorial force */
1816 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1817 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1818 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1820 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1821 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1822 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1826 /**************************
1827 * CALCULATE INTERACTIONS *
1828 **************************/
1830 if (gmx_mm_any_lt(rsq21,rcutoff2))
1833 r21 = _mm_mul_ps(rsq21,rinv21);
1835 /* EWALD ELECTROSTATICS */
1837 /* Analytical PME correction */
1838 zeta2 = _mm_mul_ps(beta2,rsq21);
1839 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1840 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1841 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1842 felec = _mm_mul_ps(qq21,felec);
1843 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1844 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
1845 velec = _mm_mul_ps(qq21,velec);
1847 d = _mm_sub_ps(r21,rswitch);
1848 d = _mm_max_ps(d,_mm_setzero_ps());
1849 d2 = _mm_mul_ps(d,d);
1850 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1852 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1854 /* Evaluate switch function */
1855 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1856 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) );
1857 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1861 fscal = _mm_and_ps(fscal,cutoff_mask);
1863 /* Update vectorial force */
1864 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1865 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1866 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1868 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1869 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1870 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1874 /**************************
1875 * CALCULATE INTERACTIONS *
1876 **************************/
1878 if (gmx_mm_any_lt(rsq22,rcutoff2))
1881 r22 = _mm_mul_ps(rsq22,rinv22);
1883 /* EWALD ELECTROSTATICS */
1885 /* Analytical PME correction */
1886 zeta2 = _mm_mul_ps(beta2,rsq22);
1887 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1888 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1889 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1890 felec = _mm_mul_ps(qq22,felec);
1891 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1892 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
1893 velec = _mm_mul_ps(qq22,velec);
1895 d = _mm_sub_ps(r22,rswitch);
1896 d = _mm_max_ps(d,_mm_setzero_ps());
1897 d2 = _mm_mul_ps(d,d);
1898 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1900 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1902 /* Evaluate switch function */
1903 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1904 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) );
1905 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1909 fscal = _mm_and_ps(fscal,cutoff_mask);
1911 /* Update vectorial force */
1912 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1913 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1914 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1916 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1917 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1918 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1922 /**************************
1923 * CALCULATE INTERACTIONS *
1924 **************************/
1926 if (gmx_mm_any_lt(rsq23,rcutoff2))
1929 r23 = _mm_mul_ps(rsq23,rinv23);
1931 /* EWALD ELECTROSTATICS */
1933 /* Analytical PME correction */
1934 zeta2 = _mm_mul_ps(beta2,rsq23);
1935 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1936 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1937 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1938 felec = _mm_mul_ps(qq23,felec);
1939 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1940 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
1941 velec = _mm_mul_ps(qq23,velec);
1943 d = _mm_sub_ps(r23,rswitch);
1944 d = _mm_max_ps(d,_mm_setzero_ps());
1945 d2 = _mm_mul_ps(d,d);
1946 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1948 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1950 /* Evaluate switch function */
1951 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1952 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv23,_mm_mul_ps(velec,dsw)) );
1953 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1957 fscal = _mm_and_ps(fscal,cutoff_mask);
1959 /* Update vectorial force */
1960 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1961 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1962 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1964 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1965 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1966 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1970 /**************************
1971 * CALCULATE INTERACTIONS *
1972 **************************/
1974 if (gmx_mm_any_lt(rsq31,rcutoff2))
1977 r31 = _mm_mul_ps(rsq31,rinv31);
1979 /* EWALD ELECTROSTATICS */
1981 /* Analytical PME correction */
1982 zeta2 = _mm_mul_ps(beta2,rsq31);
1983 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1984 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1985 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1986 felec = _mm_mul_ps(qq31,felec);
1987 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1988 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
1989 velec = _mm_mul_ps(qq31,velec);
1991 d = _mm_sub_ps(r31,rswitch);
1992 d = _mm_max_ps(d,_mm_setzero_ps());
1993 d2 = _mm_mul_ps(d,d);
1994 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1996 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1998 /* Evaluate switch function */
1999 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2000 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv31,_mm_mul_ps(velec,dsw)) );
2001 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2005 fscal = _mm_and_ps(fscal,cutoff_mask);
2007 /* Update vectorial force */
2008 fix3 = _mm_macc_ps(dx31,fscal,fix3);
2009 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
2010 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
2012 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
2013 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
2014 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
2018 /**************************
2019 * CALCULATE INTERACTIONS *
2020 **************************/
2022 if (gmx_mm_any_lt(rsq32,rcutoff2))
2025 r32 = _mm_mul_ps(rsq32,rinv32);
2027 /* EWALD ELECTROSTATICS */
2029 /* Analytical PME correction */
2030 zeta2 = _mm_mul_ps(beta2,rsq32);
2031 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
2032 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2033 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2034 felec = _mm_mul_ps(qq32,felec);
2035 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2036 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
2037 velec = _mm_mul_ps(qq32,velec);
2039 d = _mm_sub_ps(r32,rswitch);
2040 d = _mm_max_ps(d,_mm_setzero_ps());
2041 d2 = _mm_mul_ps(d,d);
2042 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2044 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2046 /* Evaluate switch function */
2047 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2048 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv32,_mm_mul_ps(velec,dsw)) );
2049 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2053 fscal = _mm_and_ps(fscal,cutoff_mask);
2055 /* Update vectorial force */
2056 fix3 = _mm_macc_ps(dx32,fscal,fix3);
2057 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
2058 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2060 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2061 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2062 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2066 /**************************
2067 * CALCULATE INTERACTIONS *
2068 **************************/
2070 if (gmx_mm_any_lt(rsq33,rcutoff2))
2073 r33 = _mm_mul_ps(rsq33,rinv33);
2075 /* EWALD ELECTROSTATICS */
2077 /* Analytical PME correction */
2078 zeta2 = _mm_mul_ps(beta2,rsq33);
2079 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
2080 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2081 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2082 felec = _mm_mul_ps(qq33,felec);
2083 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2084 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
2085 velec = _mm_mul_ps(qq33,velec);
2087 d = _mm_sub_ps(r33,rswitch);
2088 d = _mm_max_ps(d,_mm_setzero_ps());
2089 d2 = _mm_mul_ps(d,d);
2090 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2092 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2094 /* Evaluate switch function */
2095 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2096 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv33,_mm_mul_ps(velec,dsw)) );
2097 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2101 fscal = _mm_and_ps(fscal,cutoff_mask);
2103 /* Update vectorial force */
2104 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2105 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2106 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2108 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2109 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2110 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2114 fjptrA = f+j_coord_offsetA;
2115 fjptrB = f+j_coord_offsetB;
2116 fjptrC = f+j_coord_offsetC;
2117 fjptrD = f+j_coord_offsetD;
2119 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2120 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2122 /* Inner loop uses 450 flops */
2125 if(jidx<j_index_end)
2128 /* Get j neighbor index, and coordinate index */
2129 jnrlistA = jjnr[jidx];
2130 jnrlistB = jjnr[jidx+1];
2131 jnrlistC = jjnr[jidx+2];
2132 jnrlistD = jjnr[jidx+3];
2133 /* Sign of each element will be negative for non-real atoms.
2134 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2135 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2137 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2138 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2139 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2140 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2141 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2142 j_coord_offsetA = DIM*jnrA;
2143 j_coord_offsetB = DIM*jnrB;
2144 j_coord_offsetC = DIM*jnrC;
2145 j_coord_offsetD = DIM*jnrD;
2147 /* load j atom coordinates */
2148 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
2149 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
2150 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
2152 /* Calculate displacement vector */
2153 dx11 = _mm_sub_ps(ix1,jx1);
2154 dy11 = _mm_sub_ps(iy1,jy1);
2155 dz11 = _mm_sub_ps(iz1,jz1);
2156 dx12 = _mm_sub_ps(ix1,jx2);
2157 dy12 = _mm_sub_ps(iy1,jy2);
2158 dz12 = _mm_sub_ps(iz1,jz2);
2159 dx13 = _mm_sub_ps(ix1,jx3);
2160 dy13 = _mm_sub_ps(iy1,jy3);
2161 dz13 = _mm_sub_ps(iz1,jz3);
2162 dx21 = _mm_sub_ps(ix2,jx1);
2163 dy21 = _mm_sub_ps(iy2,jy1);
2164 dz21 = _mm_sub_ps(iz2,jz1);
2165 dx22 = _mm_sub_ps(ix2,jx2);
2166 dy22 = _mm_sub_ps(iy2,jy2);
2167 dz22 = _mm_sub_ps(iz2,jz2);
2168 dx23 = _mm_sub_ps(ix2,jx3);
2169 dy23 = _mm_sub_ps(iy2,jy3);
2170 dz23 = _mm_sub_ps(iz2,jz3);
2171 dx31 = _mm_sub_ps(ix3,jx1);
2172 dy31 = _mm_sub_ps(iy3,jy1);
2173 dz31 = _mm_sub_ps(iz3,jz1);
2174 dx32 = _mm_sub_ps(ix3,jx2);
2175 dy32 = _mm_sub_ps(iy3,jy2);
2176 dz32 = _mm_sub_ps(iz3,jz2);
2177 dx33 = _mm_sub_ps(ix3,jx3);
2178 dy33 = _mm_sub_ps(iy3,jy3);
2179 dz33 = _mm_sub_ps(iz3,jz3);
2181 /* Calculate squared distance and things based on it */
2182 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2183 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2184 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2185 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2186 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2187 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2188 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2189 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2190 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2192 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2193 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2194 rinv13 = gmx_mm_invsqrt_ps(rsq13);
2195 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2196 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2197 rinv23 = gmx_mm_invsqrt_ps(rsq23);
2198 rinv31 = gmx_mm_invsqrt_ps(rsq31);
2199 rinv32 = gmx_mm_invsqrt_ps(rsq32);
2200 rinv33 = gmx_mm_invsqrt_ps(rsq33);
2202 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
2203 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2204 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
2205 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2206 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2207 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
2208 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
2209 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
2210 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
2212 fjx1 = _mm_setzero_ps();
2213 fjy1 = _mm_setzero_ps();
2214 fjz1 = _mm_setzero_ps();
2215 fjx2 = _mm_setzero_ps();
2216 fjy2 = _mm_setzero_ps();
2217 fjz2 = _mm_setzero_ps();
2218 fjx3 = _mm_setzero_ps();
2219 fjy3 = _mm_setzero_ps();
2220 fjz3 = _mm_setzero_ps();
2222 /**************************
2223 * CALCULATE INTERACTIONS *
2224 **************************/
2226 if (gmx_mm_any_lt(rsq11,rcutoff2))
2229 r11 = _mm_mul_ps(rsq11,rinv11);
2230 r11 = _mm_andnot_ps(dummy_mask,r11);
2232 /* EWALD ELECTROSTATICS */
2234 /* Analytical PME correction */
2235 zeta2 = _mm_mul_ps(beta2,rsq11);
2236 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
2237 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2238 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2239 felec = _mm_mul_ps(qq11,felec);
2240 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2241 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
2242 velec = _mm_mul_ps(qq11,velec);
2244 d = _mm_sub_ps(r11,rswitch);
2245 d = _mm_max_ps(d,_mm_setzero_ps());
2246 d2 = _mm_mul_ps(d,d);
2247 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2249 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2251 /* Evaluate switch function */
2252 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2253 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) );
2254 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2258 fscal = _mm_and_ps(fscal,cutoff_mask);
2260 fscal = _mm_andnot_ps(dummy_mask,fscal);
2262 /* Update vectorial force */
2263 fix1 = _mm_macc_ps(dx11,fscal,fix1);
2264 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
2265 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
2267 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
2268 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
2269 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
2273 /**************************
2274 * CALCULATE INTERACTIONS *
2275 **************************/
2277 if (gmx_mm_any_lt(rsq12,rcutoff2))
2280 r12 = _mm_mul_ps(rsq12,rinv12);
2281 r12 = _mm_andnot_ps(dummy_mask,r12);
2283 /* EWALD ELECTROSTATICS */
2285 /* Analytical PME correction */
2286 zeta2 = _mm_mul_ps(beta2,rsq12);
2287 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
2288 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2289 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2290 felec = _mm_mul_ps(qq12,felec);
2291 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2292 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
2293 velec = _mm_mul_ps(qq12,velec);
2295 d = _mm_sub_ps(r12,rswitch);
2296 d = _mm_max_ps(d,_mm_setzero_ps());
2297 d2 = _mm_mul_ps(d,d);
2298 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2300 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2302 /* Evaluate switch function */
2303 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2304 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) );
2305 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2309 fscal = _mm_and_ps(fscal,cutoff_mask);
2311 fscal = _mm_andnot_ps(dummy_mask,fscal);
2313 /* Update vectorial force */
2314 fix1 = _mm_macc_ps(dx12,fscal,fix1);
2315 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
2316 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
2318 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
2319 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
2320 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
2324 /**************************
2325 * CALCULATE INTERACTIONS *
2326 **************************/
2328 if (gmx_mm_any_lt(rsq13,rcutoff2))
2331 r13 = _mm_mul_ps(rsq13,rinv13);
2332 r13 = _mm_andnot_ps(dummy_mask,r13);
2334 /* EWALD ELECTROSTATICS */
2336 /* Analytical PME correction */
2337 zeta2 = _mm_mul_ps(beta2,rsq13);
2338 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
2339 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2340 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2341 felec = _mm_mul_ps(qq13,felec);
2342 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2343 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
2344 velec = _mm_mul_ps(qq13,velec);
2346 d = _mm_sub_ps(r13,rswitch);
2347 d = _mm_max_ps(d,_mm_setzero_ps());
2348 d2 = _mm_mul_ps(d,d);
2349 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2351 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2353 /* Evaluate switch function */
2354 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2355 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv13,_mm_mul_ps(velec,dsw)) );
2356 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
2360 fscal = _mm_and_ps(fscal,cutoff_mask);
2362 fscal = _mm_andnot_ps(dummy_mask,fscal);
2364 /* Update vectorial force */
2365 fix1 = _mm_macc_ps(dx13,fscal,fix1);
2366 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
2367 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
2369 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
2370 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
2371 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
2375 /**************************
2376 * CALCULATE INTERACTIONS *
2377 **************************/
2379 if (gmx_mm_any_lt(rsq21,rcutoff2))
2382 r21 = _mm_mul_ps(rsq21,rinv21);
2383 r21 = _mm_andnot_ps(dummy_mask,r21);
2385 /* EWALD ELECTROSTATICS */
2387 /* Analytical PME correction */
2388 zeta2 = _mm_mul_ps(beta2,rsq21);
2389 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
2390 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2391 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2392 felec = _mm_mul_ps(qq21,felec);
2393 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2394 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
2395 velec = _mm_mul_ps(qq21,velec);
2397 d = _mm_sub_ps(r21,rswitch);
2398 d = _mm_max_ps(d,_mm_setzero_ps());
2399 d2 = _mm_mul_ps(d,d);
2400 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2402 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2404 /* Evaluate switch function */
2405 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2406 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) );
2407 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2411 fscal = _mm_and_ps(fscal,cutoff_mask);
2413 fscal = _mm_andnot_ps(dummy_mask,fscal);
2415 /* Update vectorial force */
2416 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2417 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2418 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2420 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2421 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2422 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2426 /**************************
2427 * CALCULATE INTERACTIONS *
2428 **************************/
2430 if (gmx_mm_any_lt(rsq22,rcutoff2))
2433 r22 = _mm_mul_ps(rsq22,rinv22);
2434 r22 = _mm_andnot_ps(dummy_mask,r22);
2436 /* EWALD ELECTROSTATICS */
2438 /* Analytical PME correction */
2439 zeta2 = _mm_mul_ps(beta2,rsq22);
2440 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
2441 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2442 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2443 felec = _mm_mul_ps(qq22,felec);
2444 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2445 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
2446 velec = _mm_mul_ps(qq22,velec);
2448 d = _mm_sub_ps(r22,rswitch);
2449 d = _mm_max_ps(d,_mm_setzero_ps());
2450 d2 = _mm_mul_ps(d,d);
2451 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2453 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2455 /* Evaluate switch function */
2456 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2457 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) );
2458 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2462 fscal = _mm_and_ps(fscal,cutoff_mask);
2464 fscal = _mm_andnot_ps(dummy_mask,fscal);
2466 /* Update vectorial force */
2467 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2468 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2469 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2471 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2472 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2473 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2477 /**************************
2478 * CALCULATE INTERACTIONS *
2479 **************************/
2481 if (gmx_mm_any_lt(rsq23,rcutoff2))
2484 r23 = _mm_mul_ps(rsq23,rinv23);
2485 r23 = _mm_andnot_ps(dummy_mask,r23);
2487 /* EWALD ELECTROSTATICS */
2489 /* Analytical PME correction */
2490 zeta2 = _mm_mul_ps(beta2,rsq23);
2491 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
2492 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2493 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2494 felec = _mm_mul_ps(qq23,felec);
2495 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2496 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
2497 velec = _mm_mul_ps(qq23,velec);
2499 d = _mm_sub_ps(r23,rswitch);
2500 d = _mm_max_ps(d,_mm_setzero_ps());
2501 d2 = _mm_mul_ps(d,d);
2502 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2504 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2506 /* Evaluate switch function */
2507 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2508 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv23,_mm_mul_ps(velec,dsw)) );
2509 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2513 fscal = _mm_and_ps(fscal,cutoff_mask);
2515 fscal = _mm_andnot_ps(dummy_mask,fscal);
2517 /* Update vectorial force */
2518 fix2 = _mm_macc_ps(dx23,fscal,fix2);
2519 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
2520 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
2522 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
2523 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
2524 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
2528 /**************************
2529 * CALCULATE INTERACTIONS *
2530 **************************/
2532 if (gmx_mm_any_lt(rsq31,rcutoff2))
2535 r31 = _mm_mul_ps(rsq31,rinv31);
2536 r31 = _mm_andnot_ps(dummy_mask,r31);
2538 /* EWALD ELECTROSTATICS */
2540 /* Analytical PME correction */
2541 zeta2 = _mm_mul_ps(beta2,rsq31);
2542 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
2543 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2544 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2545 felec = _mm_mul_ps(qq31,felec);
2546 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2547 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
2548 velec = _mm_mul_ps(qq31,velec);
2550 d = _mm_sub_ps(r31,rswitch);
2551 d = _mm_max_ps(d,_mm_setzero_ps());
2552 d2 = _mm_mul_ps(d,d);
2553 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2555 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2557 /* Evaluate switch function */
2558 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2559 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv31,_mm_mul_ps(velec,dsw)) );
2560 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2564 fscal = _mm_and_ps(fscal,cutoff_mask);
2566 fscal = _mm_andnot_ps(dummy_mask,fscal);
2568 /* Update vectorial force */
2569 fix3 = _mm_macc_ps(dx31,fscal,fix3);
2570 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
2571 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
2573 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
2574 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
2575 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
2579 /**************************
2580 * CALCULATE INTERACTIONS *
2581 **************************/
2583 if (gmx_mm_any_lt(rsq32,rcutoff2))
2586 r32 = _mm_mul_ps(rsq32,rinv32);
2587 r32 = _mm_andnot_ps(dummy_mask,r32);
2589 /* EWALD ELECTROSTATICS */
2591 /* Analytical PME correction */
2592 zeta2 = _mm_mul_ps(beta2,rsq32);
2593 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
2594 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2595 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2596 felec = _mm_mul_ps(qq32,felec);
2597 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2598 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
2599 velec = _mm_mul_ps(qq32,velec);
2601 d = _mm_sub_ps(r32,rswitch);
2602 d = _mm_max_ps(d,_mm_setzero_ps());
2603 d2 = _mm_mul_ps(d,d);
2604 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2606 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2608 /* Evaluate switch function */
2609 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2610 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv32,_mm_mul_ps(velec,dsw)) );
2611 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2615 fscal = _mm_and_ps(fscal,cutoff_mask);
2617 fscal = _mm_andnot_ps(dummy_mask,fscal);
2619 /* Update vectorial force */
2620 fix3 = _mm_macc_ps(dx32,fscal,fix3);
2621 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
2622 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2624 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2625 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2626 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2630 /**************************
2631 * CALCULATE INTERACTIONS *
2632 **************************/
2634 if (gmx_mm_any_lt(rsq33,rcutoff2))
2637 r33 = _mm_mul_ps(rsq33,rinv33);
2638 r33 = _mm_andnot_ps(dummy_mask,r33);
2640 /* EWALD ELECTROSTATICS */
2642 /* Analytical PME correction */
2643 zeta2 = _mm_mul_ps(beta2,rsq33);
2644 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
2645 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2646 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2647 felec = _mm_mul_ps(qq33,felec);
2648 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2649 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
2650 velec = _mm_mul_ps(qq33,velec);
2652 d = _mm_sub_ps(r33,rswitch);
2653 d = _mm_max_ps(d,_mm_setzero_ps());
2654 d2 = _mm_mul_ps(d,d);
2655 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2657 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2659 /* Evaluate switch function */
2660 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2661 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv33,_mm_mul_ps(velec,dsw)) );
2662 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2666 fscal = _mm_and_ps(fscal,cutoff_mask);
2668 fscal = _mm_andnot_ps(dummy_mask,fscal);
2670 /* Update vectorial force */
2671 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2672 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2673 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2675 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2676 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2677 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2681 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2682 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2683 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2684 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2686 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2687 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2689 /* Inner loop uses 459 flops */
2692 /* End of innermost loop */
2694 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2695 f+i_coord_offset+DIM,fshift+i_shift_offset);
2697 /* Increment number of inner iterations */
2698 inneriter += j_index_end - j_index_start;
2700 /* Outer loop uses 18 flops */
2703 /* Increment number of outer iterations */
2706 /* Update outer/inner flops */
2708 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*459);