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_VdwLJSw_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_ElecEwSw_VdwLJSw_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 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
108 real rswitch_scalar,d_scalar;
109 __m128 dummy_mask,cutoff_mask;
110 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
111 __m128 one = _mm_set1_ps(1.0);
112 __m128 two = _mm_set1_ps(2.0);
118 jindex = nlist->jindex;
120 shiftidx = nlist->shift;
122 shiftvec = fr->shift_vec[0];
123 fshift = fr->fshift[0];
124 facel = _mm_set1_ps(fr->epsfac);
125 charge = mdatoms->chargeA;
126 nvdwtype = fr->ntype;
128 vdwtype = mdatoms->typeA;
130 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
131 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
132 beta2 = _mm_mul_ps(beta,beta);
133 beta3 = _mm_mul_ps(beta,beta2);
134 ewtab = fr->ic->tabq_coul_FDV0;
135 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
136 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
138 /* Setup water-specific parameters */
139 inr = nlist->iinr[0];
140 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
141 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
142 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
143 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
145 jq1 = _mm_set1_ps(charge[inr+1]);
146 jq2 = _mm_set1_ps(charge[inr+2]);
147 jq3 = _mm_set1_ps(charge[inr+3]);
148 vdwjidx0A = 2*vdwtype[inr+0];
149 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
150 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
151 qq11 = _mm_mul_ps(iq1,jq1);
152 qq12 = _mm_mul_ps(iq1,jq2);
153 qq13 = _mm_mul_ps(iq1,jq3);
154 qq21 = _mm_mul_ps(iq2,jq1);
155 qq22 = _mm_mul_ps(iq2,jq2);
156 qq23 = _mm_mul_ps(iq2,jq3);
157 qq31 = _mm_mul_ps(iq3,jq1);
158 qq32 = _mm_mul_ps(iq3,jq2);
159 qq33 = _mm_mul_ps(iq3,jq3);
161 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
162 rcutoff_scalar = fr->rcoulomb;
163 rcutoff = _mm_set1_ps(rcutoff_scalar);
164 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
166 rswitch_scalar = fr->rcoulomb_switch;
167 rswitch = _mm_set1_ps(rswitch_scalar);
168 /* Setup switch parameters */
169 d_scalar = rcutoff_scalar-rswitch_scalar;
170 d = _mm_set1_ps(d_scalar);
171 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
172 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
173 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
174 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
175 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
176 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
178 /* Avoid stupid compiler warnings */
179 jnrA = jnrB = jnrC = jnrD = 0;
188 for(iidx=0;iidx<4*DIM;iidx++)
193 /* Start outer loop over neighborlists */
194 for(iidx=0; iidx<nri; iidx++)
196 /* Load shift vector for this list */
197 i_shift_offset = DIM*shiftidx[iidx];
199 /* Load limits for loop over neighbors */
200 j_index_start = jindex[iidx];
201 j_index_end = jindex[iidx+1];
203 /* Get outer coordinate index */
205 i_coord_offset = DIM*inr;
207 /* Load i particle coords and add shift vector */
208 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
209 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
211 fix0 = _mm_setzero_ps();
212 fiy0 = _mm_setzero_ps();
213 fiz0 = _mm_setzero_ps();
214 fix1 = _mm_setzero_ps();
215 fiy1 = _mm_setzero_ps();
216 fiz1 = _mm_setzero_ps();
217 fix2 = _mm_setzero_ps();
218 fiy2 = _mm_setzero_ps();
219 fiz2 = _mm_setzero_ps();
220 fix3 = _mm_setzero_ps();
221 fiy3 = _mm_setzero_ps();
222 fiz3 = _mm_setzero_ps();
224 /* Reset potential sums */
225 velecsum = _mm_setzero_ps();
226 vvdwsum = _mm_setzero_ps();
228 /* Start inner kernel loop */
229 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
232 /* Get j neighbor index, and coordinate index */
237 j_coord_offsetA = DIM*jnrA;
238 j_coord_offsetB = DIM*jnrB;
239 j_coord_offsetC = DIM*jnrC;
240 j_coord_offsetD = DIM*jnrD;
242 /* load j atom coordinates */
243 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
244 x+j_coord_offsetC,x+j_coord_offsetD,
245 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
246 &jy2,&jz2,&jx3,&jy3,&jz3);
248 /* Calculate displacement vector */
249 dx00 = _mm_sub_ps(ix0,jx0);
250 dy00 = _mm_sub_ps(iy0,jy0);
251 dz00 = _mm_sub_ps(iz0,jz0);
252 dx11 = _mm_sub_ps(ix1,jx1);
253 dy11 = _mm_sub_ps(iy1,jy1);
254 dz11 = _mm_sub_ps(iz1,jz1);
255 dx12 = _mm_sub_ps(ix1,jx2);
256 dy12 = _mm_sub_ps(iy1,jy2);
257 dz12 = _mm_sub_ps(iz1,jz2);
258 dx13 = _mm_sub_ps(ix1,jx3);
259 dy13 = _mm_sub_ps(iy1,jy3);
260 dz13 = _mm_sub_ps(iz1,jz3);
261 dx21 = _mm_sub_ps(ix2,jx1);
262 dy21 = _mm_sub_ps(iy2,jy1);
263 dz21 = _mm_sub_ps(iz2,jz1);
264 dx22 = _mm_sub_ps(ix2,jx2);
265 dy22 = _mm_sub_ps(iy2,jy2);
266 dz22 = _mm_sub_ps(iz2,jz2);
267 dx23 = _mm_sub_ps(ix2,jx3);
268 dy23 = _mm_sub_ps(iy2,jy3);
269 dz23 = _mm_sub_ps(iz2,jz3);
270 dx31 = _mm_sub_ps(ix3,jx1);
271 dy31 = _mm_sub_ps(iy3,jy1);
272 dz31 = _mm_sub_ps(iz3,jz1);
273 dx32 = _mm_sub_ps(ix3,jx2);
274 dy32 = _mm_sub_ps(iy3,jy2);
275 dz32 = _mm_sub_ps(iz3,jz2);
276 dx33 = _mm_sub_ps(ix3,jx3);
277 dy33 = _mm_sub_ps(iy3,jy3);
278 dz33 = _mm_sub_ps(iz3,jz3);
280 /* Calculate squared distance and things based on it */
281 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
282 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
283 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
284 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
285 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
286 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
287 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
288 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
289 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
290 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
292 rinv00 = gmx_mm_invsqrt_ps(rsq00);
293 rinv11 = gmx_mm_invsqrt_ps(rsq11);
294 rinv12 = gmx_mm_invsqrt_ps(rsq12);
295 rinv13 = gmx_mm_invsqrt_ps(rsq13);
296 rinv21 = gmx_mm_invsqrt_ps(rsq21);
297 rinv22 = gmx_mm_invsqrt_ps(rsq22);
298 rinv23 = gmx_mm_invsqrt_ps(rsq23);
299 rinv31 = gmx_mm_invsqrt_ps(rsq31);
300 rinv32 = gmx_mm_invsqrt_ps(rsq32);
301 rinv33 = gmx_mm_invsqrt_ps(rsq33);
303 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
304 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
305 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
306 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
307 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
308 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
309 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
310 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
311 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
312 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
314 fjx0 = _mm_setzero_ps();
315 fjy0 = _mm_setzero_ps();
316 fjz0 = _mm_setzero_ps();
317 fjx1 = _mm_setzero_ps();
318 fjy1 = _mm_setzero_ps();
319 fjz1 = _mm_setzero_ps();
320 fjx2 = _mm_setzero_ps();
321 fjy2 = _mm_setzero_ps();
322 fjz2 = _mm_setzero_ps();
323 fjx3 = _mm_setzero_ps();
324 fjy3 = _mm_setzero_ps();
325 fjz3 = _mm_setzero_ps();
327 /**************************
328 * CALCULATE INTERACTIONS *
329 **************************/
331 if (gmx_mm_any_lt(rsq00,rcutoff2))
334 r00 = _mm_mul_ps(rsq00,rinv00);
336 /* LENNARD-JONES DISPERSION/REPULSION */
338 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
339 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
340 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
341 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
342 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
344 d = _mm_sub_ps(r00,rswitch);
345 d = _mm_max_ps(d,_mm_setzero_ps());
346 d2 = _mm_mul_ps(d,d);
347 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
349 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
351 /* Evaluate switch function */
352 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
353 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
354 vvdw = _mm_mul_ps(vvdw,sw);
355 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
357 /* Update potential sum for this i atom from the interaction with this j atom. */
358 vvdw = _mm_and_ps(vvdw,cutoff_mask);
359 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
363 fscal = _mm_and_ps(fscal,cutoff_mask);
365 /* Update vectorial force */
366 fix0 = _mm_macc_ps(dx00,fscal,fix0);
367 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
368 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
370 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
371 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
372 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
376 /**************************
377 * CALCULATE INTERACTIONS *
378 **************************/
380 if (gmx_mm_any_lt(rsq11,rcutoff2))
383 r11 = _mm_mul_ps(rsq11,rinv11);
385 /* EWALD ELECTROSTATICS */
387 /* Analytical PME correction */
388 zeta2 = _mm_mul_ps(beta2,rsq11);
389 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
390 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
391 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
392 felec = _mm_mul_ps(qq11,felec);
393 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
394 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
395 velec = _mm_mul_ps(qq11,velec);
397 d = _mm_sub_ps(r11,rswitch);
398 d = _mm_max_ps(d,_mm_setzero_ps());
399 d2 = _mm_mul_ps(d,d);
400 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
402 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
404 /* Evaluate switch function */
405 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
406 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) );
407 velec = _mm_mul_ps(velec,sw);
408 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
410 /* Update potential sum for this i atom from the interaction with this j atom. */
411 velec = _mm_and_ps(velec,cutoff_mask);
412 velecsum = _mm_add_ps(velecsum,velec);
416 fscal = _mm_and_ps(fscal,cutoff_mask);
418 /* Update vectorial force */
419 fix1 = _mm_macc_ps(dx11,fscal,fix1);
420 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
421 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
423 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
424 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
425 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
429 /**************************
430 * CALCULATE INTERACTIONS *
431 **************************/
433 if (gmx_mm_any_lt(rsq12,rcutoff2))
436 r12 = _mm_mul_ps(rsq12,rinv12);
438 /* EWALD ELECTROSTATICS */
440 /* Analytical PME correction */
441 zeta2 = _mm_mul_ps(beta2,rsq12);
442 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
443 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
444 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
445 felec = _mm_mul_ps(qq12,felec);
446 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
447 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
448 velec = _mm_mul_ps(qq12,velec);
450 d = _mm_sub_ps(r12,rswitch);
451 d = _mm_max_ps(d,_mm_setzero_ps());
452 d2 = _mm_mul_ps(d,d);
453 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
455 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
457 /* Evaluate switch function */
458 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
459 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) );
460 velec = _mm_mul_ps(velec,sw);
461 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
463 /* Update potential sum for this i atom from the interaction with this j atom. */
464 velec = _mm_and_ps(velec,cutoff_mask);
465 velecsum = _mm_add_ps(velecsum,velec);
469 fscal = _mm_and_ps(fscal,cutoff_mask);
471 /* Update vectorial force */
472 fix1 = _mm_macc_ps(dx12,fscal,fix1);
473 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
474 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
476 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
477 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
478 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
482 /**************************
483 * CALCULATE INTERACTIONS *
484 **************************/
486 if (gmx_mm_any_lt(rsq13,rcutoff2))
489 r13 = _mm_mul_ps(rsq13,rinv13);
491 /* EWALD ELECTROSTATICS */
493 /* Analytical PME correction */
494 zeta2 = _mm_mul_ps(beta2,rsq13);
495 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
496 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
497 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
498 felec = _mm_mul_ps(qq13,felec);
499 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
500 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
501 velec = _mm_mul_ps(qq13,velec);
503 d = _mm_sub_ps(r13,rswitch);
504 d = _mm_max_ps(d,_mm_setzero_ps());
505 d2 = _mm_mul_ps(d,d);
506 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
508 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
510 /* Evaluate switch function */
511 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
512 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv13,_mm_mul_ps(velec,dsw)) );
513 velec = _mm_mul_ps(velec,sw);
514 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
516 /* Update potential sum for this i atom from the interaction with this j atom. */
517 velec = _mm_and_ps(velec,cutoff_mask);
518 velecsum = _mm_add_ps(velecsum,velec);
522 fscal = _mm_and_ps(fscal,cutoff_mask);
524 /* Update vectorial force */
525 fix1 = _mm_macc_ps(dx13,fscal,fix1);
526 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
527 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
529 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
530 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
531 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
535 /**************************
536 * CALCULATE INTERACTIONS *
537 **************************/
539 if (gmx_mm_any_lt(rsq21,rcutoff2))
542 r21 = _mm_mul_ps(rsq21,rinv21);
544 /* EWALD ELECTROSTATICS */
546 /* Analytical PME correction */
547 zeta2 = _mm_mul_ps(beta2,rsq21);
548 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
549 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
550 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
551 felec = _mm_mul_ps(qq21,felec);
552 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
553 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
554 velec = _mm_mul_ps(qq21,velec);
556 d = _mm_sub_ps(r21,rswitch);
557 d = _mm_max_ps(d,_mm_setzero_ps());
558 d2 = _mm_mul_ps(d,d);
559 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
561 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
563 /* Evaluate switch function */
564 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
565 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) );
566 velec = _mm_mul_ps(velec,sw);
567 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
569 /* Update potential sum for this i atom from the interaction with this j atom. */
570 velec = _mm_and_ps(velec,cutoff_mask);
571 velecsum = _mm_add_ps(velecsum,velec);
575 fscal = _mm_and_ps(fscal,cutoff_mask);
577 /* Update vectorial force */
578 fix2 = _mm_macc_ps(dx21,fscal,fix2);
579 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
580 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
582 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
583 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
584 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
588 /**************************
589 * CALCULATE INTERACTIONS *
590 **************************/
592 if (gmx_mm_any_lt(rsq22,rcutoff2))
595 r22 = _mm_mul_ps(rsq22,rinv22);
597 /* EWALD ELECTROSTATICS */
599 /* Analytical PME correction */
600 zeta2 = _mm_mul_ps(beta2,rsq22);
601 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
602 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
603 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
604 felec = _mm_mul_ps(qq22,felec);
605 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
606 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
607 velec = _mm_mul_ps(qq22,velec);
609 d = _mm_sub_ps(r22,rswitch);
610 d = _mm_max_ps(d,_mm_setzero_ps());
611 d2 = _mm_mul_ps(d,d);
612 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
614 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
616 /* Evaluate switch function */
617 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
618 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) );
619 velec = _mm_mul_ps(velec,sw);
620 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
622 /* Update potential sum for this i atom from the interaction with this j atom. */
623 velec = _mm_and_ps(velec,cutoff_mask);
624 velecsum = _mm_add_ps(velecsum,velec);
628 fscal = _mm_and_ps(fscal,cutoff_mask);
630 /* Update vectorial force */
631 fix2 = _mm_macc_ps(dx22,fscal,fix2);
632 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
633 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
635 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
636 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
637 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
641 /**************************
642 * CALCULATE INTERACTIONS *
643 **************************/
645 if (gmx_mm_any_lt(rsq23,rcutoff2))
648 r23 = _mm_mul_ps(rsq23,rinv23);
650 /* EWALD ELECTROSTATICS */
652 /* Analytical PME correction */
653 zeta2 = _mm_mul_ps(beta2,rsq23);
654 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
655 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
656 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
657 felec = _mm_mul_ps(qq23,felec);
658 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
659 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
660 velec = _mm_mul_ps(qq23,velec);
662 d = _mm_sub_ps(r23,rswitch);
663 d = _mm_max_ps(d,_mm_setzero_ps());
664 d2 = _mm_mul_ps(d,d);
665 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
667 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
669 /* Evaluate switch function */
670 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
671 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv23,_mm_mul_ps(velec,dsw)) );
672 velec = _mm_mul_ps(velec,sw);
673 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
675 /* Update potential sum for this i atom from the interaction with this j atom. */
676 velec = _mm_and_ps(velec,cutoff_mask);
677 velecsum = _mm_add_ps(velecsum,velec);
681 fscal = _mm_and_ps(fscal,cutoff_mask);
683 /* Update vectorial force */
684 fix2 = _mm_macc_ps(dx23,fscal,fix2);
685 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
686 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
688 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
689 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
690 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
694 /**************************
695 * CALCULATE INTERACTIONS *
696 **************************/
698 if (gmx_mm_any_lt(rsq31,rcutoff2))
701 r31 = _mm_mul_ps(rsq31,rinv31);
703 /* EWALD ELECTROSTATICS */
705 /* Analytical PME correction */
706 zeta2 = _mm_mul_ps(beta2,rsq31);
707 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
708 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
709 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
710 felec = _mm_mul_ps(qq31,felec);
711 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
712 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
713 velec = _mm_mul_ps(qq31,velec);
715 d = _mm_sub_ps(r31,rswitch);
716 d = _mm_max_ps(d,_mm_setzero_ps());
717 d2 = _mm_mul_ps(d,d);
718 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
720 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
722 /* Evaluate switch function */
723 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
724 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv31,_mm_mul_ps(velec,dsw)) );
725 velec = _mm_mul_ps(velec,sw);
726 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
728 /* Update potential sum for this i atom from the interaction with this j atom. */
729 velec = _mm_and_ps(velec,cutoff_mask);
730 velecsum = _mm_add_ps(velecsum,velec);
734 fscal = _mm_and_ps(fscal,cutoff_mask);
736 /* Update vectorial force */
737 fix3 = _mm_macc_ps(dx31,fscal,fix3);
738 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
739 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
741 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
742 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
743 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
747 /**************************
748 * CALCULATE INTERACTIONS *
749 **************************/
751 if (gmx_mm_any_lt(rsq32,rcutoff2))
754 r32 = _mm_mul_ps(rsq32,rinv32);
756 /* EWALD ELECTROSTATICS */
758 /* Analytical PME correction */
759 zeta2 = _mm_mul_ps(beta2,rsq32);
760 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
761 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
762 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
763 felec = _mm_mul_ps(qq32,felec);
764 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
765 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
766 velec = _mm_mul_ps(qq32,velec);
768 d = _mm_sub_ps(r32,rswitch);
769 d = _mm_max_ps(d,_mm_setzero_ps());
770 d2 = _mm_mul_ps(d,d);
771 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
773 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
775 /* Evaluate switch function */
776 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
777 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv32,_mm_mul_ps(velec,dsw)) );
778 velec = _mm_mul_ps(velec,sw);
779 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
781 /* Update potential sum for this i atom from the interaction with this j atom. */
782 velec = _mm_and_ps(velec,cutoff_mask);
783 velecsum = _mm_add_ps(velecsum,velec);
787 fscal = _mm_and_ps(fscal,cutoff_mask);
789 /* Update vectorial force */
790 fix3 = _mm_macc_ps(dx32,fscal,fix3);
791 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
792 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
794 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
795 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
796 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
800 /**************************
801 * CALCULATE INTERACTIONS *
802 **************************/
804 if (gmx_mm_any_lt(rsq33,rcutoff2))
807 r33 = _mm_mul_ps(rsq33,rinv33);
809 /* EWALD ELECTROSTATICS */
811 /* Analytical PME correction */
812 zeta2 = _mm_mul_ps(beta2,rsq33);
813 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
814 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
815 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
816 felec = _mm_mul_ps(qq33,felec);
817 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
818 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
819 velec = _mm_mul_ps(qq33,velec);
821 d = _mm_sub_ps(r33,rswitch);
822 d = _mm_max_ps(d,_mm_setzero_ps());
823 d2 = _mm_mul_ps(d,d);
824 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
826 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
828 /* Evaluate switch function */
829 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
830 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv33,_mm_mul_ps(velec,dsw)) );
831 velec = _mm_mul_ps(velec,sw);
832 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
834 /* Update potential sum for this i atom from the interaction with this j atom. */
835 velec = _mm_and_ps(velec,cutoff_mask);
836 velecsum = _mm_add_ps(velecsum,velec);
840 fscal = _mm_and_ps(fscal,cutoff_mask);
842 /* Update vectorial force */
843 fix3 = _mm_macc_ps(dx33,fscal,fix3);
844 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
845 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
847 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
848 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
849 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
853 fjptrA = f+j_coord_offsetA;
854 fjptrB = f+j_coord_offsetB;
855 fjptrC = f+j_coord_offsetC;
856 fjptrD = f+j_coord_offsetD;
858 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
859 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
860 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
862 /* Inner loop uses 542 flops */
868 /* Get j neighbor index, and coordinate index */
869 jnrlistA = jjnr[jidx];
870 jnrlistB = jjnr[jidx+1];
871 jnrlistC = jjnr[jidx+2];
872 jnrlistD = jjnr[jidx+3];
873 /* Sign of each element will be negative for non-real atoms.
874 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
875 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
877 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
878 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
879 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
880 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
881 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
882 j_coord_offsetA = DIM*jnrA;
883 j_coord_offsetB = DIM*jnrB;
884 j_coord_offsetC = DIM*jnrC;
885 j_coord_offsetD = DIM*jnrD;
887 /* load j atom coordinates */
888 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
889 x+j_coord_offsetC,x+j_coord_offsetD,
890 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
891 &jy2,&jz2,&jx3,&jy3,&jz3);
893 /* Calculate displacement vector */
894 dx00 = _mm_sub_ps(ix0,jx0);
895 dy00 = _mm_sub_ps(iy0,jy0);
896 dz00 = _mm_sub_ps(iz0,jz0);
897 dx11 = _mm_sub_ps(ix1,jx1);
898 dy11 = _mm_sub_ps(iy1,jy1);
899 dz11 = _mm_sub_ps(iz1,jz1);
900 dx12 = _mm_sub_ps(ix1,jx2);
901 dy12 = _mm_sub_ps(iy1,jy2);
902 dz12 = _mm_sub_ps(iz1,jz2);
903 dx13 = _mm_sub_ps(ix1,jx3);
904 dy13 = _mm_sub_ps(iy1,jy3);
905 dz13 = _mm_sub_ps(iz1,jz3);
906 dx21 = _mm_sub_ps(ix2,jx1);
907 dy21 = _mm_sub_ps(iy2,jy1);
908 dz21 = _mm_sub_ps(iz2,jz1);
909 dx22 = _mm_sub_ps(ix2,jx2);
910 dy22 = _mm_sub_ps(iy2,jy2);
911 dz22 = _mm_sub_ps(iz2,jz2);
912 dx23 = _mm_sub_ps(ix2,jx3);
913 dy23 = _mm_sub_ps(iy2,jy3);
914 dz23 = _mm_sub_ps(iz2,jz3);
915 dx31 = _mm_sub_ps(ix3,jx1);
916 dy31 = _mm_sub_ps(iy3,jy1);
917 dz31 = _mm_sub_ps(iz3,jz1);
918 dx32 = _mm_sub_ps(ix3,jx2);
919 dy32 = _mm_sub_ps(iy3,jy2);
920 dz32 = _mm_sub_ps(iz3,jz2);
921 dx33 = _mm_sub_ps(ix3,jx3);
922 dy33 = _mm_sub_ps(iy3,jy3);
923 dz33 = _mm_sub_ps(iz3,jz3);
925 /* Calculate squared distance and things based on it */
926 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
927 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
928 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
929 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
930 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
931 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
932 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
933 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
934 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
935 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
937 rinv00 = gmx_mm_invsqrt_ps(rsq00);
938 rinv11 = gmx_mm_invsqrt_ps(rsq11);
939 rinv12 = gmx_mm_invsqrt_ps(rsq12);
940 rinv13 = gmx_mm_invsqrt_ps(rsq13);
941 rinv21 = gmx_mm_invsqrt_ps(rsq21);
942 rinv22 = gmx_mm_invsqrt_ps(rsq22);
943 rinv23 = gmx_mm_invsqrt_ps(rsq23);
944 rinv31 = gmx_mm_invsqrt_ps(rsq31);
945 rinv32 = gmx_mm_invsqrt_ps(rsq32);
946 rinv33 = gmx_mm_invsqrt_ps(rsq33);
948 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
949 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
950 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
951 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
952 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
953 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
954 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
955 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
956 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
957 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
959 fjx0 = _mm_setzero_ps();
960 fjy0 = _mm_setzero_ps();
961 fjz0 = _mm_setzero_ps();
962 fjx1 = _mm_setzero_ps();
963 fjy1 = _mm_setzero_ps();
964 fjz1 = _mm_setzero_ps();
965 fjx2 = _mm_setzero_ps();
966 fjy2 = _mm_setzero_ps();
967 fjz2 = _mm_setzero_ps();
968 fjx3 = _mm_setzero_ps();
969 fjy3 = _mm_setzero_ps();
970 fjz3 = _mm_setzero_ps();
972 /**************************
973 * CALCULATE INTERACTIONS *
974 **************************/
976 if (gmx_mm_any_lt(rsq00,rcutoff2))
979 r00 = _mm_mul_ps(rsq00,rinv00);
980 r00 = _mm_andnot_ps(dummy_mask,r00);
982 /* LENNARD-JONES DISPERSION/REPULSION */
984 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
985 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
986 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
987 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
988 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
990 d = _mm_sub_ps(r00,rswitch);
991 d = _mm_max_ps(d,_mm_setzero_ps());
992 d2 = _mm_mul_ps(d,d);
993 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
995 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
997 /* Evaluate switch function */
998 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
999 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1000 vvdw = _mm_mul_ps(vvdw,sw);
1001 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1003 /* Update potential sum for this i atom from the interaction with this j atom. */
1004 vvdw = _mm_and_ps(vvdw,cutoff_mask);
1005 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
1006 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
1010 fscal = _mm_and_ps(fscal,cutoff_mask);
1012 fscal = _mm_andnot_ps(dummy_mask,fscal);
1014 /* Update vectorial force */
1015 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1016 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1017 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1019 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1020 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1021 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1025 /**************************
1026 * CALCULATE INTERACTIONS *
1027 **************************/
1029 if (gmx_mm_any_lt(rsq11,rcutoff2))
1032 r11 = _mm_mul_ps(rsq11,rinv11);
1033 r11 = _mm_andnot_ps(dummy_mask,r11);
1035 /* EWALD ELECTROSTATICS */
1037 /* Analytical PME correction */
1038 zeta2 = _mm_mul_ps(beta2,rsq11);
1039 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1040 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1041 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1042 felec = _mm_mul_ps(qq11,felec);
1043 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1044 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
1045 velec = _mm_mul_ps(qq11,velec);
1047 d = _mm_sub_ps(r11,rswitch);
1048 d = _mm_max_ps(d,_mm_setzero_ps());
1049 d2 = _mm_mul_ps(d,d);
1050 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1052 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1054 /* Evaluate switch function */
1055 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1056 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) );
1057 velec = _mm_mul_ps(velec,sw);
1058 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1060 /* Update potential sum for this i atom from the interaction with this j atom. */
1061 velec = _mm_and_ps(velec,cutoff_mask);
1062 velec = _mm_andnot_ps(dummy_mask,velec);
1063 velecsum = _mm_add_ps(velecsum,velec);
1067 fscal = _mm_and_ps(fscal,cutoff_mask);
1069 fscal = _mm_andnot_ps(dummy_mask,fscal);
1071 /* Update vectorial force */
1072 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1073 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1074 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1076 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1077 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1078 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1082 /**************************
1083 * CALCULATE INTERACTIONS *
1084 **************************/
1086 if (gmx_mm_any_lt(rsq12,rcutoff2))
1089 r12 = _mm_mul_ps(rsq12,rinv12);
1090 r12 = _mm_andnot_ps(dummy_mask,r12);
1092 /* EWALD ELECTROSTATICS */
1094 /* Analytical PME correction */
1095 zeta2 = _mm_mul_ps(beta2,rsq12);
1096 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1097 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1098 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1099 felec = _mm_mul_ps(qq12,felec);
1100 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1101 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
1102 velec = _mm_mul_ps(qq12,velec);
1104 d = _mm_sub_ps(r12,rswitch);
1105 d = _mm_max_ps(d,_mm_setzero_ps());
1106 d2 = _mm_mul_ps(d,d);
1107 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1109 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1111 /* Evaluate switch function */
1112 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1113 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) );
1114 velec = _mm_mul_ps(velec,sw);
1115 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1117 /* Update potential sum for this i atom from the interaction with this j atom. */
1118 velec = _mm_and_ps(velec,cutoff_mask);
1119 velec = _mm_andnot_ps(dummy_mask,velec);
1120 velecsum = _mm_add_ps(velecsum,velec);
1124 fscal = _mm_and_ps(fscal,cutoff_mask);
1126 fscal = _mm_andnot_ps(dummy_mask,fscal);
1128 /* Update vectorial force */
1129 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1130 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1131 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1133 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1134 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1135 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1139 /**************************
1140 * CALCULATE INTERACTIONS *
1141 **************************/
1143 if (gmx_mm_any_lt(rsq13,rcutoff2))
1146 r13 = _mm_mul_ps(rsq13,rinv13);
1147 r13 = _mm_andnot_ps(dummy_mask,r13);
1149 /* EWALD ELECTROSTATICS */
1151 /* Analytical PME correction */
1152 zeta2 = _mm_mul_ps(beta2,rsq13);
1153 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1154 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1155 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1156 felec = _mm_mul_ps(qq13,felec);
1157 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1158 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
1159 velec = _mm_mul_ps(qq13,velec);
1161 d = _mm_sub_ps(r13,rswitch);
1162 d = _mm_max_ps(d,_mm_setzero_ps());
1163 d2 = _mm_mul_ps(d,d);
1164 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1166 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1168 /* Evaluate switch function */
1169 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1170 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv13,_mm_mul_ps(velec,dsw)) );
1171 velec = _mm_mul_ps(velec,sw);
1172 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1174 /* Update potential sum for this i atom from the interaction with this j atom. */
1175 velec = _mm_and_ps(velec,cutoff_mask);
1176 velec = _mm_andnot_ps(dummy_mask,velec);
1177 velecsum = _mm_add_ps(velecsum,velec);
1181 fscal = _mm_and_ps(fscal,cutoff_mask);
1183 fscal = _mm_andnot_ps(dummy_mask,fscal);
1185 /* Update vectorial force */
1186 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1187 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1188 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1190 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1191 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1192 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1196 /**************************
1197 * CALCULATE INTERACTIONS *
1198 **************************/
1200 if (gmx_mm_any_lt(rsq21,rcutoff2))
1203 r21 = _mm_mul_ps(rsq21,rinv21);
1204 r21 = _mm_andnot_ps(dummy_mask,r21);
1206 /* EWALD ELECTROSTATICS */
1208 /* Analytical PME correction */
1209 zeta2 = _mm_mul_ps(beta2,rsq21);
1210 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1211 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1212 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1213 felec = _mm_mul_ps(qq21,felec);
1214 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1215 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
1216 velec = _mm_mul_ps(qq21,velec);
1218 d = _mm_sub_ps(r21,rswitch);
1219 d = _mm_max_ps(d,_mm_setzero_ps());
1220 d2 = _mm_mul_ps(d,d);
1221 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1223 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1225 /* Evaluate switch function */
1226 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1227 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) );
1228 velec = _mm_mul_ps(velec,sw);
1229 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1231 /* Update potential sum for this i atom from the interaction with this j atom. */
1232 velec = _mm_and_ps(velec,cutoff_mask);
1233 velec = _mm_andnot_ps(dummy_mask,velec);
1234 velecsum = _mm_add_ps(velecsum,velec);
1238 fscal = _mm_and_ps(fscal,cutoff_mask);
1240 fscal = _mm_andnot_ps(dummy_mask,fscal);
1242 /* Update vectorial force */
1243 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1244 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1245 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1247 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1248 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1249 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1253 /**************************
1254 * CALCULATE INTERACTIONS *
1255 **************************/
1257 if (gmx_mm_any_lt(rsq22,rcutoff2))
1260 r22 = _mm_mul_ps(rsq22,rinv22);
1261 r22 = _mm_andnot_ps(dummy_mask,r22);
1263 /* EWALD ELECTROSTATICS */
1265 /* Analytical PME correction */
1266 zeta2 = _mm_mul_ps(beta2,rsq22);
1267 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1268 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1269 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1270 felec = _mm_mul_ps(qq22,felec);
1271 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1272 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
1273 velec = _mm_mul_ps(qq22,velec);
1275 d = _mm_sub_ps(r22,rswitch);
1276 d = _mm_max_ps(d,_mm_setzero_ps());
1277 d2 = _mm_mul_ps(d,d);
1278 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1280 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1282 /* Evaluate switch function */
1283 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1284 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) );
1285 velec = _mm_mul_ps(velec,sw);
1286 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1288 /* Update potential sum for this i atom from the interaction with this j atom. */
1289 velec = _mm_and_ps(velec,cutoff_mask);
1290 velec = _mm_andnot_ps(dummy_mask,velec);
1291 velecsum = _mm_add_ps(velecsum,velec);
1295 fscal = _mm_and_ps(fscal,cutoff_mask);
1297 fscal = _mm_andnot_ps(dummy_mask,fscal);
1299 /* Update vectorial force */
1300 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1301 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1302 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1304 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1305 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1306 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1310 /**************************
1311 * CALCULATE INTERACTIONS *
1312 **************************/
1314 if (gmx_mm_any_lt(rsq23,rcutoff2))
1317 r23 = _mm_mul_ps(rsq23,rinv23);
1318 r23 = _mm_andnot_ps(dummy_mask,r23);
1320 /* EWALD ELECTROSTATICS */
1322 /* Analytical PME correction */
1323 zeta2 = _mm_mul_ps(beta2,rsq23);
1324 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1325 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1326 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1327 felec = _mm_mul_ps(qq23,felec);
1328 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1329 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
1330 velec = _mm_mul_ps(qq23,velec);
1332 d = _mm_sub_ps(r23,rswitch);
1333 d = _mm_max_ps(d,_mm_setzero_ps());
1334 d2 = _mm_mul_ps(d,d);
1335 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1337 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1339 /* Evaluate switch function */
1340 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1341 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv23,_mm_mul_ps(velec,dsw)) );
1342 velec = _mm_mul_ps(velec,sw);
1343 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1345 /* Update potential sum for this i atom from the interaction with this j atom. */
1346 velec = _mm_and_ps(velec,cutoff_mask);
1347 velec = _mm_andnot_ps(dummy_mask,velec);
1348 velecsum = _mm_add_ps(velecsum,velec);
1352 fscal = _mm_and_ps(fscal,cutoff_mask);
1354 fscal = _mm_andnot_ps(dummy_mask,fscal);
1356 /* Update vectorial force */
1357 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1358 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1359 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1361 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1362 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1363 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1367 /**************************
1368 * CALCULATE INTERACTIONS *
1369 **************************/
1371 if (gmx_mm_any_lt(rsq31,rcutoff2))
1374 r31 = _mm_mul_ps(rsq31,rinv31);
1375 r31 = _mm_andnot_ps(dummy_mask,r31);
1377 /* EWALD ELECTROSTATICS */
1379 /* Analytical PME correction */
1380 zeta2 = _mm_mul_ps(beta2,rsq31);
1381 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1382 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1383 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1384 felec = _mm_mul_ps(qq31,felec);
1385 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1386 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
1387 velec = _mm_mul_ps(qq31,velec);
1389 d = _mm_sub_ps(r31,rswitch);
1390 d = _mm_max_ps(d,_mm_setzero_ps());
1391 d2 = _mm_mul_ps(d,d);
1392 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1394 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1396 /* Evaluate switch function */
1397 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1398 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv31,_mm_mul_ps(velec,dsw)) );
1399 velec = _mm_mul_ps(velec,sw);
1400 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1402 /* Update potential sum for this i atom from the interaction with this j atom. */
1403 velec = _mm_and_ps(velec,cutoff_mask);
1404 velec = _mm_andnot_ps(dummy_mask,velec);
1405 velecsum = _mm_add_ps(velecsum,velec);
1409 fscal = _mm_and_ps(fscal,cutoff_mask);
1411 fscal = _mm_andnot_ps(dummy_mask,fscal);
1413 /* Update vectorial force */
1414 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1415 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1416 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1418 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1419 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1420 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1424 /**************************
1425 * CALCULATE INTERACTIONS *
1426 **************************/
1428 if (gmx_mm_any_lt(rsq32,rcutoff2))
1431 r32 = _mm_mul_ps(rsq32,rinv32);
1432 r32 = _mm_andnot_ps(dummy_mask,r32);
1434 /* EWALD ELECTROSTATICS */
1436 /* Analytical PME correction */
1437 zeta2 = _mm_mul_ps(beta2,rsq32);
1438 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1439 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1440 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1441 felec = _mm_mul_ps(qq32,felec);
1442 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1443 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
1444 velec = _mm_mul_ps(qq32,velec);
1446 d = _mm_sub_ps(r32,rswitch);
1447 d = _mm_max_ps(d,_mm_setzero_ps());
1448 d2 = _mm_mul_ps(d,d);
1449 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1451 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1453 /* Evaluate switch function */
1454 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1455 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv32,_mm_mul_ps(velec,dsw)) );
1456 velec = _mm_mul_ps(velec,sw);
1457 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1459 /* Update potential sum for this i atom from the interaction with this j atom. */
1460 velec = _mm_and_ps(velec,cutoff_mask);
1461 velec = _mm_andnot_ps(dummy_mask,velec);
1462 velecsum = _mm_add_ps(velecsum,velec);
1466 fscal = _mm_and_ps(fscal,cutoff_mask);
1468 fscal = _mm_andnot_ps(dummy_mask,fscal);
1470 /* Update vectorial force */
1471 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1472 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1473 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1475 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1476 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1477 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1481 /**************************
1482 * CALCULATE INTERACTIONS *
1483 **************************/
1485 if (gmx_mm_any_lt(rsq33,rcutoff2))
1488 r33 = _mm_mul_ps(rsq33,rinv33);
1489 r33 = _mm_andnot_ps(dummy_mask,r33);
1491 /* EWALD ELECTROSTATICS */
1493 /* Analytical PME correction */
1494 zeta2 = _mm_mul_ps(beta2,rsq33);
1495 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1496 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1497 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1498 felec = _mm_mul_ps(qq33,felec);
1499 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1500 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
1501 velec = _mm_mul_ps(qq33,velec);
1503 d = _mm_sub_ps(r33,rswitch);
1504 d = _mm_max_ps(d,_mm_setzero_ps());
1505 d2 = _mm_mul_ps(d,d);
1506 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1508 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1510 /* Evaluate switch function */
1511 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1512 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv33,_mm_mul_ps(velec,dsw)) );
1513 velec = _mm_mul_ps(velec,sw);
1514 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1516 /* Update potential sum for this i atom from the interaction with this j atom. */
1517 velec = _mm_and_ps(velec,cutoff_mask);
1518 velec = _mm_andnot_ps(dummy_mask,velec);
1519 velecsum = _mm_add_ps(velecsum,velec);
1523 fscal = _mm_and_ps(fscal,cutoff_mask);
1525 fscal = _mm_andnot_ps(dummy_mask,fscal);
1527 /* Update vectorial force */
1528 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1529 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1530 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1532 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1533 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1534 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1538 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1539 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1540 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1541 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1543 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1544 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1545 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1547 /* Inner loop uses 552 flops */
1550 /* End of innermost loop */
1552 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1553 f+i_coord_offset,fshift+i_shift_offset);
1556 /* Update potential energies */
1557 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1558 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1560 /* Increment number of inner iterations */
1561 inneriter += j_index_end - j_index_start;
1563 /* Outer loop uses 26 flops */
1566 /* Increment number of outer iterations */
1569 /* Update outer/inner flops */
1571 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*552);
1574 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_F_avx_128_fma_single
1575 * Electrostatics interaction: Ewald
1576 * VdW interaction: LennardJones
1577 * Geometry: Water4-Water4
1578 * Calculate force/pot: Force
1581 nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_F_avx_128_fma_single
1582 (t_nblist * gmx_restrict nlist,
1583 rvec * gmx_restrict xx,
1584 rvec * gmx_restrict ff,
1585 t_forcerec * gmx_restrict fr,
1586 t_mdatoms * gmx_restrict mdatoms,
1587 nb_kernel_data_t * gmx_restrict kernel_data,
1588 t_nrnb * gmx_restrict nrnb)
1590 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1591 * just 0 for non-waters.
1592 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1593 * jnr indices corresponding to data put in the four positions in the SIMD register.
1595 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1596 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1597 int jnrA,jnrB,jnrC,jnrD;
1598 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1599 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1600 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1601 real rcutoff_scalar;
1602 real *shiftvec,*fshift,*x,*f;
1603 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1604 real scratch[4*DIM];
1605 __m128 fscal,rcutoff,rcutoff2,jidxall;
1607 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1609 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1611 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1613 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1614 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1615 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1616 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1617 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1618 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1619 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1620 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1621 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1622 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1623 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1624 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1625 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1626 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1627 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1628 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1629 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1630 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1631 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1632 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1635 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1638 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1639 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1641 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1642 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1644 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1645 real rswitch_scalar,d_scalar;
1646 __m128 dummy_mask,cutoff_mask;
1647 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1648 __m128 one = _mm_set1_ps(1.0);
1649 __m128 two = _mm_set1_ps(2.0);
1655 jindex = nlist->jindex;
1657 shiftidx = nlist->shift;
1659 shiftvec = fr->shift_vec[0];
1660 fshift = fr->fshift[0];
1661 facel = _mm_set1_ps(fr->epsfac);
1662 charge = mdatoms->chargeA;
1663 nvdwtype = fr->ntype;
1664 vdwparam = fr->nbfp;
1665 vdwtype = mdatoms->typeA;
1667 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1668 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
1669 beta2 = _mm_mul_ps(beta,beta);
1670 beta3 = _mm_mul_ps(beta,beta2);
1671 ewtab = fr->ic->tabq_coul_FDV0;
1672 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1673 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1675 /* Setup water-specific parameters */
1676 inr = nlist->iinr[0];
1677 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1678 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1679 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1680 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1682 jq1 = _mm_set1_ps(charge[inr+1]);
1683 jq2 = _mm_set1_ps(charge[inr+2]);
1684 jq3 = _mm_set1_ps(charge[inr+3]);
1685 vdwjidx0A = 2*vdwtype[inr+0];
1686 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1687 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1688 qq11 = _mm_mul_ps(iq1,jq1);
1689 qq12 = _mm_mul_ps(iq1,jq2);
1690 qq13 = _mm_mul_ps(iq1,jq3);
1691 qq21 = _mm_mul_ps(iq2,jq1);
1692 qq22 = _mm_mul_ps(iq2,jq2);
1693 qq23 = _mm_mul_ps(iq2,jq3);
1694 qq31 = _mm_mul_ps(iq3,jq1);
1695 qq32 = _mm_mul_ps(iq3,jq2);
1696 qq33 = _mm_mul_ps(iq3,jq3);
1698 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1699 rcutoff_scalar = fr->rcoulomb;
1700 rcutoff = _mm_set1_ps(rcutoff_scalar);
1701 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1703 rswitch_scalar = fr->rcoulomb_switch;
1704 rswitch = _mm_set1_ps(rswitch_scalar);
1705 /* Setup switch parameters */
1706 d_scalar = rcutoff_scalar-rswitch_scalar;
1707 d = _mm_set1_ps(d_scalar);
1708 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
1709 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1710 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1711 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
1712 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1713 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1715 /* Avoid stupid compiler warnings */
1716 jnrA = jnrB = jnrC = jnrD = 0;
1717 j_coord_offsetA = 0;
1718 j_coord_offsetB = 0;
1719 j_coord_offsetC = 0;
1720 j_coord_offsetD = 0;
1725 for(iidx=0;iidx<4*DIM;iidx++)
1727 scratch[iidx] = 0.0;
1730 /* Start outer loop over neighborlists */
1731 for(iidx=0; iidx<nri; iidx++)
1733 /* Load shift vector for this list */
1734 i_shift_offset = DIM*shiftidx[iidx];
1736 /* Load limits for loop over neighbors */
1737 j_index_start = jindex[iidx];
1738 j_index_end = jindex[iidx+1];
1740 /* Get outer coordinate index */
1742 i_coord_offset = DIM*inr;
1744 /* Load i particle coords and add shift vector */
1745 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1746 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1748 fix0 = _mm_setzero_ps();
1749 fiy0 = _mm_setzero_ps();
1750 fiz0 = _mm_setzero_ps();
1751 fix1 = _mm_setzero_ps();
1752 fiy1 = _mm_setzero_ps();
1753 fiz1 = _mm_setzero_ps();
1754 fix2 = _mm_setzero_ps();
1755 fiy2 = _mm_setzero_ps();
1756 fiz2 = _mm_setzero_ps();
1757 fix3 = _mm_setzero_ps();
1758 fiy3 = _mm_setzero_ps();
1759 fiz3 = _mm_setzero_ps();
1761 /* Start inner kernel loop */
1762 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1765 /* Get j neighbor index, and coordinate index */
1767 jnrB = jjnr[jidx+1];
1768 jnrC = jjnr[jidx+2];
1769 jnrD = jjnr[jidx+3];
1770 j_coord_offsetA = DIM*jnrA;
1771 j_coord_offsetB = DIM*jnrB;
1772 j_coord_offsetC = DIM*jnrC;
1773 j_coord_offsetD = DIM*jnrD;
1775 /* load j atom coordinates */
1776 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1777 x+j_coord_offsetC,x+j_coord_offsetD,
1778 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1779 &jy2,&jz2,&jx3,&jy3,&jz3);
1781 /* Calculate displacement vector */
1782 dx00 = _mm_sub_ps(ix0,jx0);
1783 dy00 = _mm_sub_ps(iy0,jy0);
1784 dz00 = _mm_sub_ps(iz0,jz0);
1785 dx11 = _mm_sub_ps(ix1,jx1);
1786 dy11 = _mm_sub_ps(iy1,jy1);
1787 dz11 = _mm_sub_ps(iz1,jz1);
1788 dx12 = _mm_sub_ps(ix1,jx2);
1789 dy12 = _mm_sub_ps(iy1,jy2);
1790 dz12 = _mm_sub_ps(iz1,jz2);
1791 dx13 = _mm_sub_ps(ix1,jx3);
1792 dy13 = _mm_sub_ps(iy1,jy3);
1793 dz13 = _mm_sub_ps(iz1,jz3);
1794 dx21 = _mm_sub_ps(ix2,jx1);
1795 dy21 = _mm_sub_ps(iy2,jy1);
1796 dz21 = _mm_sub_ps(iz2,jz1);
1797 dx22 = _mm_sub_ps(ix2,jx2);
1798 dy22 = _mm_sub_ps(iy2,jy2);
1799 dz22 = _mm_sub_ps(iz2,jz2);
1800 dx23 = _mm_sub_ps(ix2,jx3);
1801 dy23 = _mm_sub_ps(iy2,jy3);
1802 dz23 = _mm_sub_ps(iz2,jz3);
1803 dx31 = _mm_sub_ps(ix3,jx1);
1804 dy31 = _mm_sub_ps(iy3,jy1);
1805 dz31 = _mm_sub_ps(iz3,jz1);
1806 dx32 = _mm_sub_ps(ix3,jx2);
1807 dy32 = _mm_sub_ps(iy3,jy2);
1808 dz32 = _mm_sub_ps(iz3,jz2);
1809 dx33 = _mm_sub_ps(ix3,jx3);
1810 dy33 = _mm_sub_ps(iy3,jy3);
1811 dz33 = _mm_sub_ps(iz3,jz3);
1813 /* Calculate squared distance and things based on it */
1814 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1815 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1816 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1817 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1818 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1819 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1820 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1821 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1822 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1823 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1825 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1826 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1827 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1828 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1829 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1830 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1831 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1832 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1833 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1834 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1836 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1837 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1838 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1839 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1840 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1841 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1842 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1843 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1844 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1845 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1847 fjx0 = _mm_setzero_ps();
1848 fjy0 = _mm_setzero_ps();
1849 fjz0 = _mm_setzero_ps();
1850 fjx1 = _mm_setzero_ps();
1851 fjy1 = _mm_setzero_ps();
1852 fjz1 = _mm_setzero_ps();
1853 fjx2 = _mm_setzero_ps();
1854 fjy2 = _mm_setzero_ps();
1855 fjz2 = _mm_setzero_ps();
1856 fjx3 = _mm_setzero_ps();
1857 fjy3 = _mm_setzero_ps();
1858 fjz3 = _mm_setzero_ps();
1860 /**************************
1861 * CALCULATE INTERACTIONS *
1862 **************************/
1864 if (gmx_mm_any_lt(rsq00,rcutoff2))
1867 r00 = _mm_mul_ps(rsq00,rinv00);
1869 /* LENNARD-JONES DISPERSION/REPULSION */
1871 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1872 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1873 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1874 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
1875 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1877 d = _mm_sub_ps(r00,rswitch);
1878 d = _mm_max_ps(d,_mm_setzero_ps());
1879 d2 = _mm_mul_ps(d,d);
1880 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1882 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1884 /* Evaluate switch function */
1885 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1886 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1887 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1891 fscal = _mm_and_ps(fscal,cutoff_mask);
1893 /* Update vectorial force */
1894 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1895 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1896 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1898 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1899 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1900 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1904 /**************************
1905 * CALCULATE INTERACTIONS *
1906 **************************/
1908 if (gmx_mm_any_lt(rsq11,rcutoff2))
1911 r11 = _mm_mul_ps(rsq11,rinv11);
1913 /* EWALD ELECTROSTATICS */
1915 /* Analytical PME correction */
1916 zeta2 = _mm_mul_ps(beta2,rsq11);
1917 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1918 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1919 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1920 felec = _mm_mul_ps(qq11,felec);
1921 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1922 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
1923 velec = _mm_mul_ps(qq11,velec);
1925 d = _mm_sub_ps(r11,rswitch);
1926 d = _mm_max_ps(d,_mm_setzero_ps());
1927 d2 = _mm_mul_ps(d,d);
1928 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1930 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1932 /* Evaluate switch function */
1933 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1934 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) );
1935 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1939 fscal = _mm_and_ps(fscal,cutoff_mask);
1941 /* Update vectorial force */
1942 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1943 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1944 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1946 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1947 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1948 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1952 /**************************
1953 * CALCULATE INTERACTIONS *
1954 **************************/
1956 if (gmx_mm_any_lt(rsq12,rcutoff2))
1959 r12 = _mm_mul_ps(rsq12,rinv12);
1961 /* EWALD ELECTROSTATICS */
1963 /* Analytical PME correction */
1964 zeta2 = _mm_mul_ps(beta2,rsq12);
1965 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1966 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1967 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1968 felec = _mm_mul_ps(qq12,felec);
1969 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1970 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
1971 velec = _mm_mul_ps(qq12,velec);
1973 d = _mm_sub_ps(r12,rswitch);
1974 d = _mm_max_ps(d,_mm_setzero_ps());
1975 d2 = _mm_mul_ps(d,d);
1976 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1978 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1980 /* Evaluate switch function */
1981 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1982 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) );
1983 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1987 fscal = _mm_and_ps(fscal,cutoff_mask);
1989 /* Update vectorial force */
1990 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1991 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1992 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1994 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1995 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1996 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
2000 /**************************
2001 * CALCULATE INTERACTIONS *
2002 **************************/
2004 if (gmx_mm_any_lt(rsq13,rcutoff2))
2007 r13 = _mm_mul_ps(rsq13,rinv13);
2009 /* EWALD ELECTROSTATICS */
2011 /* Analytical PME correction */
2012 zeta2 = _mm_mul_ps(beta2,rsq13);
2013 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
2014 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2015 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2016 felec = _mm_mul_ps(qq13,felec);
2017 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2018 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
2019 velec = _mm_mul_ps(qq13,velec);
2021 d = _mm_sub_ps(r13,rswitch);
2022 d = _mm_max_ps(d,_mm_setzero_ps());
2023 d2 = _mm_mul_ps(d,d);
2024 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2026 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2028 /* Evaluate switch function */
2029 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2030 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv13,_mm_mul_ps(velec,dsw)) );
2031 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
2035 fscal = _mm_and_ps(fscal,cutoff_mask);
2037 /* Update vectorial force */
2038 fix1 = _mm_macc_ps(dx13,fscal,fix1);
2039 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
2040 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
2042 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
2043 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
2044 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
2048 /**************************
2049 * CALCULATE INTERACTIONS *
2050 **************************/
2052 if (gmx_mm_any_lt(rsq21,rcutoff2))
2055 r21 = _mm_mul_ps(rsq21,rinv21);
2057 /* EWALD ELECTROSTATICS */
2059 /* Analytical PME correction */
2060 zeta2 = _mm_mul_ps(beta2,rsq21);
2061 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
2062 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2063 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2064 felec = _mm_mul_ps(qq21,felec);
2065 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2066 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
2067 velec = _mm_mul_ps(qq21,velec);
2069 d = _mm_sub_ps(r21,rswitch);
2070 d = _mm_max_ps(d,_mm_setzero_ps());
2071 d2 = _mm_mul_ps(d,d);
2072 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2074 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2076 /* Evaluate switch function */
2077 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2078 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) );
2079 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2083 fscal = _mm_and_ps(fscal,cutoff_mask);
2085 /* Update vectorial force */
2086 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2087 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2088 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2090 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2091 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2092 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2096 /**************************
2097 * CALCULATE INTERACTIONS *
2098 **************************/
2100 if (gmx_mm_any_lt(rsq22,rcutoff2))
2103 r22 = _mm_mul_ps(rsq22,rinv22);
2105 /* EWALD ELECTROSTATICS */
2107 /* Analytical PME correction */
2108 zeta2 = _mm_mul_ps(beta2,rsq22);
2109 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
2110 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2111 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2112 felec = _mm_mul_ps(qq22,felec);
2113 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2114 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
2115 velec = _mm_mul_ps(qq22,velec);
2117 d = _mm_sub_ps(r22,rswitch);
2118 d = _mm_max_ps(d,_mm_setzero_ps());
2119 d2 = _mm_mul_ps(d,d);
2120 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2122 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2124 /* Evaluate switch function */
2125 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2126 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) );
2127 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2131 fscal = _mm_and_ps(fscal,cutoff_mask);
2133 /* Update vectorial force */
2134 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2135 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2136 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2138 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2139 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2140 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2144 /**************************
2145 * CALCULATE INTERACTIONS *
2146 **************************/
2148 if (gmx_mm_any_lt(rsq23,rcutoff2))
2151 r23 = _mm_mul_ps(rsq23,rinv23);
2153 /* EWALD ELECTROSTATICS */
2155 /* Analytical PME correction */
2156 zeta2 = _mm_mul_ps(beta2,rsq23);
2157 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
2158 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2159 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2160 felec = _mm_mul_ps(qq23,felec);
2161 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2162 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
2163 velec = _mm_mul_ps(qq23,velec);
2165 d = _mm_sub_ps(r23,rswitch);
2166 d = _mm_max_ps(d,_mm_setzero_ps());
2167 d2 = _mm_mul_ps(d,d);
2168 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2170 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2172 /* Evaluate switch function */
2173 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2174 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv23,_mm_mul_ps(velec,dsw)) );
2175 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2179 fscal = _mm_and_ps(fscal,cutoff_mask);
2181 /* Update vectorial force */
2182 fix2 = _mm_macc_ps(dx23,fscal,fix2);
2183 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
2184 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
2186 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
2187 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
2188 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
2192 /**************************
2193 * CALCULATE INTERACTIONS *
2194 **************************/
2196 if (gmx_mm_any_lt(rsq31,rcutoff2))
2199 r31 = _mm_mul_ps(rsq31,rinv31);
2201 /* EWALD ELECTROSTATICS */
2203 /* Analytical PME correction */
2204 zeta2 = _mm_mul_ps(beta2,rsq31);
2205 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
2206 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2207 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2208 felec = _mm_mul_ps(qq31,felec);
2209 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2210 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
2211 velec = _mm_mul_ps(qq31,velec);
2213 d = _mm_sub_ps(r31,rswitch);
2214 d = _mm_max_ps(d,_mm_setzero_ps());
2215 d2 = _mm_mul_ps(d,d);
2216 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2218 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2220 /* Evaluate switch function */
2221 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2222 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv31,_mm_mul_ps(velec,dsw)) );
2223 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2227 fscal = _mm_and_ps(fscal,cutoff_mask);
2229 /* Update vectorial force */
2230 fix3 = _mm_macc_ps(dx31,fscal,fix3);
2231 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
2232 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
2234 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
2235 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
2236 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
2240 /**************************
2241 * CALCULATE INTERACTIONS *
2242 **************************/
2244 if (gmx_mm_any_lt(rsq32,rcutoff2))
2247 r32 = _mm_mul_ps(rsq32,rinv32);
2249 /* EWALD ELECTROSTATICS */
2251 /* Analytical PME correction */
2252 zeta2 = _mm_mul_ps(beta2,rsq32);
2253 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
2254 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2255 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2256 felec = _mm_mul_ps(qq32,felec);
2257 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2258 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
2259 velec = _mm_mul_ps(qq32,velec);
2261 d = _mm_sub_ps(r32,rswitch);
2262 d = _mm_max_ps(d,_mm_setzero_ps());
2263 d2 = _mm_mul_ps(d,d);
2264 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2266 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2268 /* Evaluate switch function */
2269 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2270 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv32,_mm_mul_ps(velec,dsw)) );
2271 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2275 fscal = _mm_and_ps(fscal,cutoff_mask);
2277 /* Update vectorial force */
2278 fix3 = _mm_macc_ps(dx32,fscal,fix3);
2279 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
2280 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2282 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2283 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2284 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2288 /**************************
2289 * CALCULATE INTERACTIONS *
2290 **************************/
2292 if (gmx_mm_any_lt(rsq33,rcutoff2))
2295 r33 = _mm_mul_ps(rsq33,rinv33);
2297 /* EWALD ELECTROSTATICS */
2299 /* Analytical PME correction */
2300 zeta2 = _mm_mul_ps(beta2,rsq33);
2301 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
2302 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2303 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2304 felec = _mm_mul_ps(qq33,felec);
2305 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2306 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
2307 velec = _mm_mul_ps(qq33,velec);
2309 d = _mm_sub_ps(r33,rswitch);
2310 d = _mm_max_ps(d,_mm_setzero_ps());
2311 d2 = _mm_mul_ps(d,d);
2312 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2314 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2316 /* Evaluate switch function */
2317 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2318 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv33,_mm_mul_ps(velec,dsw)) );
2319 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2323 fscal = _mm_and_ps(fscal,cutoff_mask);
2325 /* Update vectorial force */
2326 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2327 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2328 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2330 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2331 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2332 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2336 fjptrA = f+j_coord_offsetA;
2337 fjptrB = f+j_coord_offsetB;
2338 fjptrC = f+j_coord_offsetC;
2339 fjptrD = f+j_coord_offsetD;
2341 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2342 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2343 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2345 /* Inner loop uses 512 flops */
2348 if(jidx<j_index_end)
2351 /* Get j neighbor index, and coordinate index */
2352 jnrlistA = jjnr[jidx];
2353 jnrlistB = jjnr[jidx+1];
2354 jnrlistC = jjnr[jidx+2];
2355 jnrlistD = jjnr[jidx+3];
2356 /* Sign of each element will be negative for non-real atoms.
2357 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2358 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2360 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2361 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2362 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2363 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2364 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2365 j_coord_offsetA = DIM*jnrA;
2366 j_coord_offsetB = DIM*jnrB;
2367 j_coord_offsetC = DIM*jnrC;
2368 j_coord_offsetD = DIM*jnrD;
2370 /* load j atom coordinates */
2371 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2372 x+j_coord_offsetC,x+j_coord_offsetD,
2373 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2374 &jy2,&jz2,&jx3,&jy3,&jz3);
2376 /* Calculate displacement vector */
2377 dx00 = _mm_sub_ps(ix0,jx0);
2378 dy00 = _mm_sub_ps(iy0,jy0);
2379 dz00 = _mm_sub_ps(iz0,jz0);
2380 dx11 = _mm_sub_ps(ix1,jx1);
2381 dy11 = _mm_sub_ps(iy1,jy1);
2382 dz11 = _mm_sub_ps(iz1,jz1);
2383 dx12 = _mm_sub_ps(ix1,jx2);
2384 dy12 = _mm_sub_ps(iy1,jy2);
2385 dz12 = _mm_sub_ps(iz1,jz2);
2386 dx13 = _mm_sub_ps(ix1,jx3);
2387 dy13 = _mm_sub_ps(iy1,jy3);
2388 dz13 = _mm_sub_ps(iz1,jz3);
2389 dx21 = _mm_sub_ps(ix2,jx1);
2390 dy21 = _mm_sub_ps(iy2,jy1);
2391 dz21 = _mm_sub_ps(iz2,jz1);
2392 dx22 = _mm_sub_ps(ix2,jx2);
2393 dy22 = _mm_sub_ps(iy2,jy2);
2394 dz22 = _mm_sub_ps(iz2,jz2);
2395 dx23 = _mm_sub_ps(ix2,jx3);
2396 dy23 = _mm_sub_ps(iy2,jy3);
2397 dz23 = _mm_sub_ps(iz2,jz3);
2398 dx31 = _mm_sub_ps(ix3,jx1);
2399 dy31 = _mm_sub_ps(iy3,jy1);
2400 dz31 = _mm_sub_ps(iz3,jz1);
2401 dx32 = _mm_sub_ps(ix3,jx2);
2402 dy32 = _mm_sub_ps(iy3,jy2);
2403 dz32 = _mm_sub_ps(iz3,jz2);
2404 dx33 = _mm_sub_ps(ix3,jx3);
2405 dy33 = _mm_sub_ps(iy3,jy3);
2406 dz33 = _mm_sub_ps(iz3,jz3);
2408 /* Calculate squared distance and things based on it */
2409 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2410 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2411 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2412 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2413 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2414 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2415 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2416 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2417 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2418 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2420 rinv00 = gmx_mm_invsqrt_ps(rsq00);
2421 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2422 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2423 rinv13 = gmx_mm_invsqrt_ps(rsq13);
2424 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2425 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2426 rinv23 = gmx_mm_invsqrt_ps(rsq23);
2427 rinv31 = gmx_mm_invsqrt_ps(rsq31);
2428 rinv32 = gmx_mm_invsqrt_ps(rsq32);
2429 rinv33 = gmx_mm_invsqrt_ps(rsq33);
2431 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
2432 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
2433 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2434 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
2435 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2436 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2437 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
2438 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
2439 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
2440 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
2442 fjx0 = _mm_setzero_ps();
2443 fjy0 = _mm_setzero_ps();
2444 fjz0 = _mm_setzero_ps();
2445 fjx1 = _mm_setzero_ps();
2446 fjy1 = _mm_setzero_ps();
2447 fjz1 = _mm_setzero_ps();
2448 fjx2 = _mm_setzero_ps();
2449 fjy2 = _mm_setzero_ps();
2450 fjz2 = _mm_setzero_ps();
2451 fjx3 = _mm_setzero_ps();
2452 fjy3 = _mm_setzero_ps();
2453 fjz3 = _mm_setzero_ps();
2455 /**************************
2456 * CALCULATE INTERACTIONS *
2457 **************************/
2459 if (gmx_mm_any_lt(rsq00,rcutoff2))
2462 r00 = _mm_mul_ps(rsq00,rinv00);
2463 r00 = _mm_andnot_ps(dummy_mask,r00);
2465 /* LENNARD-JONES DISPERSION/REPULSION */
2467 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2468 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
2469 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
2470 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
2471 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
2473 d = _mm_sub_ps(r00,rswitch);
2474 d = _mm_max_ps(d,_mm_setzero_ps());
2475 d2 = _mm_mul_ps(d,d);
2476 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2478 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2480 /* Evaluate switch function */
2481 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2482 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
2483 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
2487 fscal = _mm_and_ps(fscal,cutoff_mask);
2489 fscal = _mm_andnot_ps(dummy_mask,fscal);
2491 /* Update vectorial force */
2492 fix0 = _mm_macc_ps(dx00,fscal,fix0);
2493 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
2494 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
2496 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
2497 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
2498 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
2502 /**************************
2503 * CALCULATE INTERACTIONS *
2504 **************************/
2506 if (gmx_mm_any_lt(rsq11,rcutoff2))
2509 r11 = _mm_mul_ps(rsq11,rinv11);
2510 r11 = _mm_andnot_ps(dummy_mask,r11);
2512 /* EWALD ELECTROSTATICS */
2514 /* Analytical PME correction */
2515 zeta2 = _mm_mul_ps(beta2,rsq11);
2516 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
2517 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2518 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2519 felec = _mm_mul_ps(qq11,felec);
2520 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2521 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
2522 velec = _mm_mul_ps(qq11,velec);
2524 d = _mm_sub_ps(r11,rswitch);
2525 d = _mm_max_ps(d,_mm_setzero_ps());
2526 d2 = _mm_mul_ps(d,d);
2527 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2529 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2531 /* Evaluate switch function */
2532 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2533 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) );
2534 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2538 fscal = _mm_and_ps(fscal,cutoff_mask);
2540 fscal = _mm_andnot_ps(dummy_mask,fscal);
2542 /* Update vectorial force */
2543 fix1 = _mm_macc_ps(dx11,fscal,fix1);
2544 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
2545 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
2547 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
2548 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
2549 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
2553 /**************************
2554 * CALCULATE INTERACTIONS *
2555 **************************/
2557 if (gmx_mm_any_lt(rsq12,rcutoff2))
2560 r12 = _mm_mul_ps(rsq12,rinv12);
2561 r12 = _mm_andnot_ps(dummy_mask,r12);
2563 /* EWALD ELECTROSTATICS */
2565 /* Analytical PME correction */
2566 zeta2 = _mm_mul_ps(beta2,rsq12);
2567 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
2568 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2569 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2570 felec = _mm_mul_ps(qq12,felec);
2571 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2572 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
2573 velec = _mm_mul_ps(qq12,velec);
2575 d = _mm_sub_ps(r12,rswitch);
2576 d = _mm_max_ps(d,_mm_setzero_ps());
2577 d2 = _mm_mul_ps(d,d);
2578 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2580 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2582 /* Evaluate switch function */
2583 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2584 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) );
2585 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2589 fscal = _mm_and_ps(fscal,cutoff_mask);
2591 fscal = _mm_andnot_ps(dummy_mask,fscal);
2593 /* Update vectorial force */
2594 fix1 = _mm_macc_ps(dx12,fscal,fix1);
2595 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
2596 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
2598 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
2599 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
2600 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
2604 /**************************
2605 * CALCULATE INTERACTIONS *
2606 **************************/
2608 if (gmx_mm_any_lt(rsq13,rcutoff2))
2611 r13 = _mm_mul_ps(rsq13,rinv13);
2612 r13 = _mm_andnot_ps(dummy_mask,r13);
2614 /* EWALD ELECTROSTATICS */
2616 /* Analytical PME correction */
2617 zeta2 = _mm_mul_ps(beta2,rsq13);
2618 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
2619 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2620 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2621 felec = _mm_mul_ps(qq13,felec);
2622 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2623 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
2624 velec = _mm_mul_ps(qq13,velec);
2626 d = _mm_sub_ps(r13,rswitch);
2627 d = _mm_max_ps(d,_mm_setzero_ps());
2628 d2 = _mm_mul_ps(d,d);
2629 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2631 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2633 /* Evaluate switch function */
2634 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2635 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv13,_mm_mul_ps(velec,dsw)) );
2636 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
2640 fscal = _mm_and_ps(fscal,cutoff_mask);
2642 fscal = _mm_andnot_ps(dummy_mask,fscal);
2644 /* Update vectorial force */
2645 fix1 = _mm_macc_ps(dx13,fscal,fix1);
2646 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
2647 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
2649 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
2650 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
2651 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
2655 /**************************
2656 * CALCULATE INTERACTIONS *
2657 **************************/
2659 if (gmx_mm_any_lt(rsq21,rcutoff2))
2662 r21 = _mm_mul_ps(rsq21,rinv21);
2663 r21 = _mm_andnot_ps(dummy_mask,r21);
2665 /* EWALD ELECTROSTATICS */
2667 /* Analytical PME correction */
2668 zeta2 = _mm_mul_ps(beta2,rsq21);
2669 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
2670 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2671 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2672 felec = _mm_mul_ps(qq21,felec);
2673 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2674 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
2675 velec = _mm_mul_ps(qq21,velec);
2677 d = _mm_sub_ps(r21,rswitch);
2678 d = _mm_max_ps(d,_mm_setzero_ps());
2679 d2 = _mm_mul_ps(d,d);
2680 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2682 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2684 /* Evaluate switch function */
2685 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2686 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) );
2687 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2691 fscal = _mm_and_ps(fscal,cutoff_mask);
2693 fscal = _mm_andnot_ps(dummy_mask,fscal);
2695 /* Update vectorial force */
2696 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2697 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2698 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2700 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2701 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2702 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2706 /**************************
2707 * CALCULATE INTERACTIONS *
2708 **************************/
2710 if (gmx_mm_any_lt(rsq22,rcutoff2))
2713 r22 = _mm_mul_ps(rsq22,rinv22);
2714 r22 = _mm_andnot_ps(dummy_mask,r22);
2716 /* EWALD ELECTROSTATICS */
2718 /* Analytical PME correction */
2719 zeta2 = _mm_mul_ps(beta2,rsq22);
2720 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
2721 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2722 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2723 felec = _mm_mul_ps(qq22,felec);
2724 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2725 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
2726 velec = _mm_mul_ps(qq22,velec);
2728 d = _mm_sub_ps(r22,rswitch);
2729 d = _mm_max_ps(d,_mm_setzero_ps());
2730 d2 = _mm_mul_ps(d,d);
2731 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2733 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2735 /* Evaluate switch function */
2736 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2737 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) );
2738 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2742 fscal = _mm_and_ps(fscal,cutoff_mask);
2744 fscal = _mm_andnot_ps(dummy_mask,fscal);
2746 /* Update vectorial force */
2747 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2748 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2749 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2751 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2752 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2753 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2757 /**************************
2758 * CALCULATE INTERACTIONS *
2759 **************************/
2761 if (gmx_mm_any_lt(rsq23,rcutoff2))
2764 r23 = _mm_mul_ps(rsq23,rinv23);
2765 r23 = _mm_andnot_ps(dummy_mask,r23);
2767 /* EWALD ELECTROSTATICS */
2769 /* Analytical PME correction */
2770 zeta2 = _mm_mul_ps(beta2,rsq23);
2771 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
2772 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2773 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2774 felec = _mm_mul_ps(qq23,felec);
2775 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2776 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
2777 velec = _mm_mul_ps(qq23,velec);
2779 d = _mm_sub_ps(r23,rswitch);
2780 d = _mm_max_ps(d,_mm_setzero_ps());
2781 d2 = _mm_mul_ps(d,d);
2782 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2784 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2786 /* Evaluate switch function */
2787 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2788 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv23,_mm_mul_ps(velec,dsw)) );
2789 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2793 fscal = _mm_and_ps(fscal,cutoff_mask);
2795 fscal = _mm_andnot_ps(dummy_mask,fscal);
2797 /* Update vectorial force */
2798 fix2 = _mm_macc_ps(dx23,fscal,fix2);
2799 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
2800 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
2802 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
2803 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
2804 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
2808 /**************************
2809 * CALCULATE INTERACTIONS *
2810 **************************/
2812 if (gmx_mm_any_lt(rsq31,rcutoff2))
2815 r31 = _mm_mul_ps(rsq31,rinv31);
2816 r31 = _mm_andnot_ps(dummy_mask,r31);
2818 /* EWALD ELECTROSTATICS */
2820 /* Analytical PME correction */
2821 zeta2 = _mm_mul_ps(beta2,rsq31);
2822 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
2823 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2824 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2825 felec = _mm_mul_ps(qq31,felec);
2826 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2827 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
2828 velec = _mm_mul_ps(qq31,velec);
2830 d = _mm_sub_ps(r31,rswitch);
2831 d = _mm_max_ps(d,_mm_setzero_ps());
2832 d2 = _mm_mul_ps(d,d);
2833 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2835 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2837 /* Evaluate switch function */
2838 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2839 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv31,_mm_mul_ps(velec,dsw)) );
2840 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2844 fscal = _mm_and_ps(fscal,cutoff_mask);
2846 fscal = _mm_andnot_ps(dummy_mask,fscal);
2848 /* Update vectorial force */
2849 fix3 = _mm_macc_ps(dx31,fscal,fix3);
2850 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
2851 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
2853 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
2854 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
2855 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
2859 /**************************
2860 * CALCULATE INTERACTIONS *
2861 **************************/
2863 if (gmx_mm_any_lt(rsq32,rcutoff2))
2866 r32 = _mm_mul_ps(rsq32,rinv32);
2867 r32 = _mm_andnot_ps(dummy_mask,r32);
2869 /* EWALD ELECTROSTATICS */
2871 /* Analytical PME correction */
2872 zeta2 = _mm_mul_ps(beta2,rsq32);
2873 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
2874 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2875 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2876 felec = _mm_mul_ps(qq32,felec);
2877 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2878 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
2879 velec = _mm_mul_ps(qq32,velec);
2881 d = _mm_sub_ps(r32,rswitch);
2882 d = _mm_max_ps(d,_mm_setzero_ps());
2883 d2 = _mm_mul_ps(d,d);
2884 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2886 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2888 /* Evaluate switch function */
2889 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2890 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv32,_mm_mul_ps(velec,dsw)) );
2891 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2895 fscal = _mm_and_ps(fscal,cutoff_mask);
2897 fscal = _mm_andnot_ps(dummy_mask,fscal);
2899 /* Update vectorial force */
2900 fix3 = _mm_macc_ps(dx32,fscal,fix3);
2901 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
2902 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2904 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2905 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2906 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2910 /**************************
2911 * CALCULATE INTERACTIONS *
2912 **************************/
2914 if (gmx_mm_any_lt(rsq33,rcutoff2))
2917 r33 = _mm_mul_ps(rsq33,rinv33);
2918 r33 = _mm_andnot_ps(dummy_mask,r33);
2920 /* EWALD ELECTROSTATICS */
2922 /* Analytical PME correction */
2923 zeta2 = _mm_mul_ps(beta2,rsq33);
2924 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
2925 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2926 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2927 felec = _mm_mul_ps(qq33,felec);
2928 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2929 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
2930 velec = _mm_mul_ps(qq33,velec);
2932 d = _mm_sub_ps(r33,rswitch);
2933 d = _mm_max_ps(d,_mm_setzero_ps());
2934 d2 = _mm_mul_ps(d,d);
2935 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2937 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2939 /* Evaluate switch function */
2940 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2941 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv33,_mm_mul_ps(velec,dsw)) );
2942 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2946 fscal = _mm_and_ps(fscal,cutoff_mask);
2948 fscal = _mm_andnot_ps(dummy_mask,fscal);
2950 /* Update vectorial force */
2951 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2952 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2953 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2955 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2956 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2957 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2961 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2962 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2963 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2964 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2966 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2967 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2968 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2970 /* Inner loop uses 522 flops */
2973 /* End of innermost loop */
2975 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2976 f+i_coord_offset,fshift+i_shift_offset);
2978 /* Increment number of inner iterations */
2979 inneriter += j_index_end - j_index_start;
2981 /* Outer loop uses 24 flops */
2984 /* Increment number of outer iterations */
2987 /* Update outer/inner flops */
2989 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*522);