2 * Note: this file was generated by the Gromacs sse2_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_sse2_single.h"
34 #include "kernelutil_x86_sse2_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_VF_sse2_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_VF_sse2_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 SSE, 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 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
77 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
78 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
79 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
80 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
81 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
82 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
83 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
84 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
85 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
86 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
87 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
88 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
89 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
90 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
91 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
92 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
93 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
94 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
95 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
98 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
101 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
102 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
103 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
104 real rswitch_scalar,d_scalar;
105 __m128 dummy_mask,cutoff_mask;
106 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
107 __m128 one = _mm_set1_ps(1.0);
108 __m128 two = _mm_set1_ps(2.0);
114 jindex = nlist->jindex;
116 shiftidx = nlist->shift;
118 shiftvec = fr->shift_vec[0];
119 fshift = fr->fshift[0];
120 facel = _mm_set1_ps(fr->epsfac);
121 charge = mdatoms->chargeA;
122 krf = _mm_set1_ps(fr->ic->k_rf);
123 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
124 crf = _mm_set1_ps(fr->ic->c_rf);
125 nvdwtype = fr->ntype;
127 vdwtype = mdatoms->typeA;
129 /* Setup water-specific parameters */
130 inr = nlist->iinr[0];
131 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
132 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
133 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
134 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
136 jq1 = _mm_set1_ps(charge[inr+1]);
137 jq2 = _mm_set1_ps(charge[inr+2]);
138 jq3 = _mm_set1_ps(charge[inr+3]);
139 vdwjidx0A = 2*vdwtype[inr+0];
140 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
141 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
142 qq11 = _mm_mul_ps(iq1,jq1);
143 qq12 = _mm_mul_ps(iq1,jq2);
144 qq13 = _mm_mul_ps(iq1,jq3);
145 qq21 = _mm_mul_ps(iq2,jq1);
146 qq22 = _mm_mul_ps(iq2,jq2);
147 qq23 = _mm_mul_ps(iq2,jq3);
148 qq31 = _mm_mul_ps(iq3,jq1);
149 qq32 = _mm_mul_ps(iq3,jq2);
150 qq33 = _mm_mul_ps(iq3,jq3);
152 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
153 rcutoff_scalar = fr->rcoulomb;
154 rcutoff = _mm_set1_ps(rcutoff_scalar);
155 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
157 rswitch_scalar = fr->rvdw_switch;
158 rswitch = _mm_set1_ps(rswitch_scalar);
159 /* Setup switch parameters */
160 d_scalar = rcutoff_scalar-rswitch_scalar;
161 d = _mm_set1_ps(d_scalar);
162 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
163 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
164 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
165 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
166 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
167 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
169 /* Avoid stupid compiler warnings */
170 jnrA = jnrB = jnrC = jnrD = 0;
179 for(iidx=0;iidx<4*DIM;iidx++)
184 /* Start outer loop over neighborlists */
185 for(iidx=0; iidx<nri; iidx++)
187 /* Load shift vector for this list */
188 i_shift_offset = DIM*shiftidx[iidx];
190 /* Load limits for loop over neighbors */
191 j_index_start = jindex[iidx];
192 j_index_end = jindex[iidx+1];
194 /* Get outer coordinate index */
196 i_coord_offset = DIM*inr;
198 /* Load i particle coords and add shift vector */
199 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
200 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
202 fix0 = _mm_setzero_ps();
203 fiy0 = _mm_setzero_ps();
204 fiz0 = _mm_setzero_ps();
205 fix1 = _mm_setzero_ps();
206 fiy1 = _mm_setzero_ps();
207 fiz1 = _mm_setzero_ps();
208 fix2 = _mm_setzero_ps();
209 fiy2 = _mm_setzero_ps();
210 fiz2 = _mm_setzero_ps();
211 fix3 = _mm_setzero_ps();
212 fiy3 = _mm_setzero_ps();
213 fiz3 = _mm_setzero_ps();
215 /* Reset potential sums */
216 velecsum = _mm_setzero_ps();
217 vvdwsum = _mm_setzero_ps();
219 /* Start inner kernel loop */
220 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
223 /* Get j neighbor index, and coordinate index */
228 j_coord_offsetA = DIM*jnrA;
229 j_coord_offsetB = DIM*jnrB;
230 j_coord_offsetC = DIM*jnrC;
231 j_coord_offsetD = DIM*jnrD;
233 /* load j atom coordinates */
234 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
235 x+j_coord_offsetC,x+j_coord_offsetD,
236 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
237 &jy2,&jz2,&jx3,&jy3,&jz3);
239 /* Calculate displacement vector */
240 dx00 = _mm_sub_ps(ix0,jx0);
241 dy00 = _mm_sub_ps(iy0,jy0);
242 dz00 = _mm_sub_ps(iz0,jz0);
243 dx11 = _mm_sub_ps(ix1,jx1);
244 dy11 = _mm_sub_ps(iy1,jy1);
245 dz11 = _mm_sub_ps(iz1,jz1);
246 dx12 = _mm_sub_ps(ix1,jx2);
247 dy12 = _mm_sub_ps(iy1,jy2);
248 dz12 = _mm_sub_ps(iz1,jz2);
249 dx13 = _mm_sub_ps(ix1,jx3);
250 dy13 = _mm_sub_ps(iy1,jy3);
251 dz13 = _mm_sub_ps(iz1,jz3);
252 dx21 = _mm_sub_ps(ix2,jx1);
253 dy21 = _mm_sub_ps(iy2,jy1);
254 dz21 = _mm_sub_ps(iz2,jz1);
255 dx22 = _mm_sub_ps(ix2,jx2);
256 dy22 = _mm_sub_ps(iy2,jy2);
257 dz22 = _mm_sub_ps(iz2,jz2);
258 dx23 = _mm_sub_ps(ix2,jx3);
259 dy23 = _mm_sub_ps(iy2,jy3);
260 dz23 = _mm_sub_ps(iz2,jz3);
261 dx31 = _mm_sub_ps(ix3,jx1);
262 dy31 = _mm_sub_ps(iy3,jy1);
263 dz31 = _mm_sub_ps(iz3,jz1);
264 dx32 = _mm_sub_ps(ix3,jx2);
265 dy32 = _mm_sub_ps(iy3,jy2);
266 dz32 = _mm_sub_ps(iz3,jz2);
267 dx33 = _mm_sub_ps(ix3,jx3);
268 dy33 = _mm_sub_ps(iy3,jy3);
269 dz33 = _mm_sub_ps(iz3,jz3);
271 /* Calculate squared distance and things based on it */
272 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
273 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
274 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
275 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
276 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
277 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
278 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
279 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
280 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
281 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
283 rinv00 = gmx_mm_invsqrt_ps(rsq00);
284 rinv11 = gmx_mm_invsqrt_ps(rsq11);
285 rinv12 = gmx_mm_invsqrt_ps(rsq12);
286 rinv13 = gmx_mm_invsqrt_ps(rsq13);
287 rinv21 = gmx_mm_invsqrt_ps(rsq21);
288 rinv22 = gmx_mm_invsqrt_ps(rsq22);
289 rinv23 = gmx_mm_invsqrt_ps(rsq23);
290 rinv31 = gmx_mm_invsqrt_ps(rsq31);
291 rinv32 = gmx_mm_invsqrt_ps(rsq32);
292 rinv33 = gmx_mm_invsqrt_ps(rsq33);
294 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
295 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
296 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
297 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
298 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
299 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
300 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
301 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
302 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
303 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
305 fjx0 = _mm_setzero_ps();
306 fjy0 = _mm_setzero_ps();
307 fjz0 = _mm_setzero_ps();
308 fjx1 = _mm_setzero_ps();
309 fjy1 = _mm_setzero_ps();
310 fjz1 = _mm_setzero_ps();
311 fjx2 = _mm_setzero_ps();
312 fjy2 = _mm_setzero_ps();
313 fjz2 = _mm_setzero_ps();
314 fjx3 = _mm_setzero_ps();
315 fjy3 = _mm_setzero_ps();
316 fjz3 = _mm_setzero_ps();
318 /**************************
319 * CALCULATE INTERACTIONS *
320 **************************/
322 if (gmx_mm_any_lt(rsq00,rcutoff2))
325 r00 = _mm_mul_ps(rsq00,rinv00);
327 /* LENNARD-JONES DISPERSION/REPULSION */
329 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
330 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
331 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
332 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
333 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
335 d = _mm_sub_ps(r00,rswitch);
336 d = _mm_max_ps(d,_mm_setzero_ps());
337 d2 = _mm_mul_ps(d,d);
338 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
340 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
342 /* Evaluate switch function */
343 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
344 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
345 vvdw = _mm_mul_ps(vvdw,sw);
346 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
348 /* Update potential sum for this i atom from the interaction with this j atom. */
349 vvdw = _mm_and_ps(vvdw,cutoff_mask);
350 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
354 fscal = _mm_and_ps(fscal,cutoff_mask);
356 /* Calculate temporary vectorial force */
357 tx = _mm_mul_ps(fscal,dx00);
358 ty = _mm_mul_ps(fscal,dy00);
359 tz = _mm_mul_ps(fscal,dz00);
361 /* Update vectorial force */
362 fix0 = _mm_add_ps(fix0,tx);
363 fiy0 = _mm_add_ps(fiy0,ty);
364 fiz0 = _mm_add_ps(fiz0,tz);
366 fjx0 = _mm_add_ps(fjx0,tx);
367 fjy0 = _mm_add_ps(fjy0,ty);
368 fjz0 = _mm_add_ps(fjz0,tz);
372 /**************************
373 * CALCULATE INTERACTIONS *
374 **************************/
376 if (gmx_mm_any_lt(rsq11,rcutoff2))
379 /* REACTION-FIELD ELECTROSTATICS */
380 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
381 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
383 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
385 /* Update potential sum for this i atom from the interaction with this j atom. */
386 velec = _mm_and_ps(velec,cutoff_mask);
387 velecsum = _mm_add_ps(velecsum,velec);
391 fscal = _mm_and_ps(fscal,cutoff_mask);
393 /* Calculate temporary vectorial force */
394 tx = _mm_mul_ps(fscal,dx11);
395 ty = _mm_mul_ps(fscal,dy11);
396 tz = _mm_mul_ps(fscal,dz11);
398 /* Update vectorial force */
399 fix1 = _mm_add_ps(fix1,tx);
400 fiy1 = _mm_add_ps(fiy1,ty);
401 fiz1 = _mm_add_ps(fiz1,tz);
403 fjx1 = _mm_add_ps(fjx1,tx);
404 fjy1 = _mm_add_ps(fjy1,ty);
405 fjz1 = _mm_add_ps(fjz1,tz);
409 /**************************
410 * CALCULATE INTERACTIONS *
411 **************************/
413 if (gmx_mm_any_lt(rsq12,rcutoff2))
416 /* REACTION-FIELD ELECTROSTATICS */
417 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
418 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
420 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
422 /* Update potential sum for this i atom from the interaction with this j atom. */
423 velec = _mm_and_ps(velec,cutoff_mask);
424 velecsum = _mm_add_ps(velecsum,velec);
428 fscal = _mm_and_ps(fscal,cutoff_mask);
430 /* Calculate temporary vectorial force */
431 tx = _mm_mul_ps(fscal,dx12);
432 ty = _mm_mul_ps(fscal,dy12);
433 tz = _mm_mul_ps(fscal,dz12);
435 /* Update vectorial force */
436 fix1 = _mm_add_ps(fix1,tx);
437 fiy1 = _mm_add_ps(fiy1,ty);
438 fiz1 = _mm_add_ps(fiz1,tz);
440 fjx2 = _mm_add_ps(fjx2,tx);
441 fjy2 = _mm_add_ps(fjy2,ty);
442 fjz2 = _mm_add_ps(fjz2,tz);
446 /**************************
447 * CALCULATE INTERACTIONS *
448 **************************/
450 if (gmx_mm_any_lt(rsq13,rcutoff2))
453 /* REACTION-FIELD ELECTROSTATICS */
454 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
455 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
457 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
459 /* Update potential sum for this i atom from the interaction with this j atom. */
460 velec = _mm_and_ps(velec,cutoff_mask);
461 velecsum = _mm_add_ps(velecsum,velec);
465 fscal = _mm_and_ps(fscal,cutoff_mask);
467 /* Calculate temporary vectorial force */
468 tx = _mm_mul_ps(fscal,dx13);
469 ty = _mm_mul_ps(fscal,dy13);
470 tz = _mm_mul_ps(fscal,dz13);
472 /* Update vectorial force */
473 fix1 = _mm_add_ps(fix1,tx);
474 fiy1 = _mm_add_ps(fiy1,ty);
475 fiz1 = _mm_add_ps(fiz1,tz);
477 fjx3 = _mm_add_ps(fjx3,tx);
478 fjy3 = _mm_add_ps(fjy3,ty);
479 fjz3 = _mm_add_ps(fjz3,tz);
483 /**************************
484 * CALCULATE INTERACTIONS *
485 **************************/
487 if (gmx_mm_any_lt(rsq21,rcutoff2))
490 /* REACTION-FIELD ELECTROSTATICS */
491 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
492 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
494 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
496 /* Update potential sum for this i atom from the interaction with this j atom. */
497 velec = _mm_and_ps(velec,cutoff_mask);
498 velecsum = _mm_add_ps(velecsum,velec);
502 fscal = _mm_and_ps(fscal,cutoff_mask);
504 /* Calculate temporary vectorial force */
505 tx = _mm_mul_ps(fscal,dx21);
506 ty = _mm_mul_ps(fscal,dy21);
507 tz = _mm_mul_ps(fscal,dz21);
509 /* Update vectorial force */
510 fix2 = _mm_add_ps(fix2,tx);
511 fiy2 = _mm_add_ps(fiy2,ty);
512 fiz2 = _mm_add_ps(fiz2,tz);
514 fjx1 = _mm_add_ps(fjx1,tx);
515 fjy1 = _mm_add_ps(fjy1,ty);
516 fjz1 = _mm_add_ps(fjz1,tz);
520 /**************************
521 * CALCULATE INTERACTIONS *
522 **************************/
524 if (gmx_mm_any_lt(rsq22,rcutoff2))
527 /* REACTION-FIELD ELECTROSTATICS */
528 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
529 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
531 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
533 /* Update potential sum for this i atom from the interaction with this j atom. */
534 velec = _mm_and_ps(velec,cutoff_mask);
535 velecsum = _mm_add_ps(velecsum,velec);
539 fscal = _mm_and_ps(fscal,cutoff_mask);
541 /* Calculate temporary vectorial force */
542 tx = _mm_mul_ps(fscal,dx22);
543 ty = _mm_mul_ps(fscal,dy22);
544 tz = _mm_mul_ps(fscal,dz22);
546 /* Update vectorial force */
547 fix2 = _mm_add_ps(fix2,tx);
548 fiy2 = _mm_add_ps(fiy2,ty);
549 fiz2 = _mm_add_ps(fiz2,tz);
551 fjx2 = _mm_add_ps(fjx2,tx);
552 fjy2 = _mm_add_ps(fjy2,ty);
553 fjz2 = _mm_add_ps(fjz2,tz);
557 /**************************
558 * CALCULATE INTERACTIONS *
559 **************************/
561 if (gmx_mm_any_lt(rsq23,rcutoff2))
564 /* REACTION-FIELD ELECTROSTATICS */
565 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
566 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
568 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
570 /* Update potential sum for this i atom from the interaction with this j atom. */
571 velec = _mm_and_ps(velec,cutoff_mask);
572 velecsum = _mm_add_ps(velecsum,velec);
576 fscal = _mm_and_ps(fscal,cutoff_mask);
578 /* Calculate temporary vectorial force */
579 tx = _mm_mul_ps(fscal,dx23);
580 ty = _mm_mul_ps(fscal,dy23);
581 tz = _mm_mul_ps(fscal,dz23);
583 /* Update vectorial force */
584 fix2 = _mm_add_ps(fix2,tx);
585 fiy2 = _mm_add_ps(fiy2,ty);
586 fiz2 = _mm_add_ps(fiz2,tz);
588 fjx3 = _mm_add_ps(fjx3,tx);
589 fjy3 = _mm_add_ps(fjy3,ty);
590 fjz3 = _mm_add_ps(fjz3,tz);
594 /**************************
595 * CALCULATE INTERACTIONS *
596 **************************/
598 if (gmx_mm_any_lt(rsq31,rcutoff2))
601 /* REACTION-FIELD ELECTROSTATICS */
602 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
603 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
605 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
607 /* Update potential sum for this i atom from the interaction with this j atom. */
608 velec = _mm_and_ps(velec,cutoff_mask);
609 velecsum = _mm_add_ps(velecsum,velec);
613 fscal = _mm_and_ps(fscal,cutoff_mask);
615 /* Calculate temporary vectorial force */
616 tx = _mm_mul_ps(fscal,dx31);
617 ty = _mm_mul_ps(fscal,dy31);
618 tz = _mm_mul_ps(fscal,dz31);
620 /* Update vectorial force */
621 fix3 = _mm_add_ps(fix3,tx);
622 fiy3 = _mm_add_ps(fiy3,ty);
623 fiz3 = _mm_add_ps(fiz3,tz);
625 fjx1 = _mm_add_ps(fjx1,tx);
626 fjy1 = _mm_add_ps(fjy1,ty);
627 fjz1 = _mm_add_ps(fjz1,tz);
631 /**************************
632 * CALCULATE INTERACTIONS *
633 **************************/
635 if (gmx_mm_any_lt(rsq32,rcutoff2))
638 /* REACTION-FIELD ELECTROSTATICS */
639 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
640 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
642 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
644 /* Update potential sum for this i atom from the interaction with this j atom. */
645 velec = _mm_and_ps(velec,cutoff_mask);
646 velecsum = _mm_add_ps(velecsum,velec);
650 fscal = _mm_and_ps(fscal,cutoff_mask);
652 /* Calculate temporary vectorial force */
653 tx = _mm_mul_ps(fscal,dx32);
654 ty = _mm_mul_ps(fscal,dy32);
655 tz = _mm_mul_ps(fscal,dz32);
657 /* Update vectorial force */
658 fix3 = _mm_add_ps(fix3,tx);
659 fiy3 = _mm_add_ps(fiy3,ty);
660 fiz3 = _mm_add_ps(fiz3,tz);
662 fjx2 = _mm_add_ps(fjx2,tx);
663 fjy2 = _mm_add_ps(fjy2,ty);
664 fjz2 = _mm_add_ps(fjz2,tz);
668 /**************************
669 * CALCULATE INTERACTIONS *
670 **************************/
672 if (gmx_mm_any_lt(rsq33,rcutoff2))
675 /* REACTION-FIELD ELECTROSTATICS */
676 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
677 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
679 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
681 /* Update potential sum for this i atom from the interaction with this j atom. */
682 velec = _mm_and_ps(velec,cutoff_mask);
683 velecsum = _mm_add_ps(velecsum,velec);
687 fscal = _mm_and_ps(fscal,cutoff_mask);
689 /* Calculate temporary vectorial force */
690 tx = _mm_mul_ps(fscal,dx33);
691 ty = _mm_mul_ps(fscal,dy33);
692 tz = _mm_mul_ps(fscal,dz33);
694 /* Update vectorial force */
695 fix3 = _mm_add_ps(fix3,tx);
696 fiy3 = _mm_add_ps(fiy3,ty);
697 fiz3 = _mm_add_ps(fiz3,tz);
699 fjx3 = _mm_add_ps(fjx3,tx);
700 fjy3 = _mm_add_ps(fjy3,ty);
701 fjz3 = _mm_add_ps(fjz3,tz);
705 fjptrA = f+j_coord_offsetA;
706 fjptrB = f+j_coord_offsetB;
707 fjptrC = f+j_coord_offsetC;
708 fjptrD = f+j_coord_offsetD;
710 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
711 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
712 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
714 /* Inner loop uses 386 flops */
720 /* Get j neighbor index, and coordinate index */
721 jnrlistA = jjnr[jidx];
722 jnrlistB = jjnr[jidx+1];
723 jnrlistC = jjnr[jidx+2];
724 jnrlistD = jjnr[jidx+3];
725 /* Sign of each element will be negative for non-real atoms.
726 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
727 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
729 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
730 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
731 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
732 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
733 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
734 j_coord_offsetA = DIM*jnrA;
735 j_coord_offsetB = DIM*jnrB;
736 j_coord_offsetC = DIM*jnrC;
737 j_coord_offsetD = DIM*jnrD;
739 /* load j atom coordinates */
740 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
741 x+j_coord_offsetC,x+j_coord_offsetD,
742 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
743 &jy2,&jz2,&jx3,&jy3,&jz3);
745 /* Calculate displacement vector */
746 dx00 = _mm_sub_ps(ix0,jx0);
747 dy00 = _mm_sub_ps(iy0,jy0);
748 dz00 = _mm_sub_ps(iz0,jz0);
749 dx11 = _mm_sub_ps(ix1,jx1);
750 dy11 = _mm_sub_ps(iy1,jy1);
751 dz11 = _mm_sub_ps(iz1,jz1);
752 dx12 = _mm_sub_ps(ix1,jx2);
753 dy12 = _mm_sub_ps(iy1,jy2);
754 dz12 = _mm_sub_ps(iz1,jz2);
755 dx13 = _mm_sub_ps(ix1,jx3);
756 dy13 = _mm_sub_ps(iy1,jy3);
757 dz13 = _mm_sub_ps(iz1,jz3);
758 dx21 = _mm_sub_ps(ix2,jx1);
759 dy21 = _mm_sub_ps(iy2,jy1);
760 dz21 = _mm_sub_ps(iz2,jz1);
761 dx22 = _mm_sub_ps(ix2,jx2);
762 dy22 = _mm_sub_ps(iy2,jy2);
763 dz22 = _mm_sub_ps(iz2,jz2);
764 dx23 = _mm_sub_ps(ix2,jx3);
765 dy23 = _mm_sub_ps(iy2,jy3);
766 dz23 = _mm_sub_ps(iz2,jz3);
767 dx31 = _mm_sub_ps(ix3,jx1);
768 dy31 = _mm_sub_ps(iy3,jy1);
769 dz31 = _mm_sub_ps(iz3,jz1);
770 dx32 = _mm_sub_ps(ix3,jx2);
771 dy32 = _mm_sub_ps(iy3,jy2);
772 dz32 = _mm_sub_ps(iz3,jz2);
773 dx33 = _mm_sub_ps(ix3,jx3);
774 dy33 = _mm_sub_ps(iy3,jy3);
775 dz33 = _mm_sub_ps(iz3,jz3);
777 /* Calculate squared distance and things based on it */
778 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
779 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
780 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
781 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
782 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
783 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
784 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
785 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
786 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
787 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
789 rinv00 = gmx_mm_invsqrt_ps(rsq00);
790 rinv11 = gmx_mm_invsqrt_ps(rsq11);
791 rinv12 = gmx_mm_invsqrt_ps(rsq12);
792 rinv13 = gmx_mm_invsqrt_ps(rsq13);
793 rinv21 = gmx_mm_invsqrt_ps(rsq21);
794 rinv22 = gmx_mm_invsqrt_ps(rsq22);
795 rinv23 = gmx_mm_invsqrt_ps(rsq23);
796 rinv31 = gmx_mm_invsqrt_ps(rsq31);
797 rinv32 = gmx_mm_invsqrt_ps(rsq32);
798 rinv33 = gmx_mm_invsqrt_ps(rsq33);
800 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
801 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
802 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
803 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
804 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
805 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
806 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
807 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
808 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
809 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
811 fjx0 = _mm_setzero_ps();
812 fjy0 = _mm_setzero_ps();
813 fjz0 = _mm_setzero_ps();
814 fjx1 = _mm_setzero_ps();
815 fjy1 = _mm_setzero_ps();
816 fjz1 = _mm_setzero_ps();
817 fjx2 = _mm_setzero_ps();
818 fjy2 = _mm_setzero_ps();
819 fjz2 = _mm_setzero_ps();
820 fjx3 = _mm_setzero_ps();
821 fjy3 = _mm_setzero_ps();
822 fjz3 = _mm_setzero_ps();
824 /**************************
825 * CALCULATE INTERACTIONS *
826 **************************/
828 if (gmx_mm_any_lt(rsq00,rcutoff2))
831 r00 = _mm_mul_ps(rsq00,rinv00);
832 r00 = _mm_andnot_ps(dummy_mask,r00);
834 /* LENNARD-JONES DISPERSION/REPULSION */
836 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
837 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
838 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
839 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
840 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
842 d = _mm_sub_ps(r00,rswitch);
843 d = _mm_max_ps(d,_mm_setzero_ps());
844 d2 = _mm_mul_ps(d,d);
845 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
847 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
849 /* Evaluate switch function */
850 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
851 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
852 vvdw = _mm_mul_ps(vvdw,sw);
853 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
855 /* Update potential sum for this i atom from the interaction with this j atom. */
856 vvdw = _mm_and_ps(vvdw,cutoff_mask);
857 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
858 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
862 fscal = _mm_and_ps(fscal,cutoff_mask);
864 fscal = _mm_andnot_ps(dummy_mask,fscal);
866 /* Calculate temporary vectorial force */
867 tx = _mm_mul_ps(fscal,dx00);
868 ty = _mm_mul_ps(fscal,dy00);
869 tz = _mm_mul_ps(fscal,dz00);
871 /* Update vectorial force */
872 fix0 = _mm_add_ps(fix0,tx);
873 fiy0 = _mm_add_ps(fiy0,ty);
874 fiz0 = _mm_add_ps(fiz0,tz);
876 fjx0 = _mm_add_ps(fjx0,tx);
877 fjy0 = _mm_add_ps(fjy0,ty);
878 fjz0 = _mm_add_ps(fjz0,tz);
882 /**************************
883 * CALCULATE INTERACTIONS *
884 **************************/
886 if (gmx_mm_any_lt(rsq11,rcutoff2))
889 /* REACTION-FIELD ELECTROSTATICS */
890 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
891 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
893 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
895 /* Update potential sum for this i atom from the interaction with this j atom. */
896 velec = _mm_and_ps(velec,cutoff_mask);
897 velec = _mm_andnot_ps(dummy_mask,velec);
898 velecsum = _mm_add_ps(velecsum,velec);
902 fscal = _mm_and_ps(fscal,cutoff_mask);
904 fscal = _mm_andnot_ps(dummy_mask,fscal);
906 /* Calculate temporary vectorial force */
907 tx = _mm_mul_ps(fscal,dx11);
908 ty = _mm_mul_ps(fscal,dy11);
909 tz = _mm_mul_ps(fscal,dz11);
911 /* Update vectorial force */
912 fix1 = _mm_add_ps(fix1,tx);
913 fiy1 = _mm_add_ps(fiy1,ty);
914 fiz1 = _mm_add_ps(fiz1,tz);
916 fjx1 = _mm_add_ps(fjx1,tx);
917 fjy1 = _mm_add_ps(fjy1,ty);
918 fjz1 = _mm_add_ps(fjz1,tz);
922 /**************************
923 * CALCULATE INTERACTIONS *
924 **************************/
926 if (gmx_mm_any_lt(rsq12,rcutoff2))
929 /* REACTION-FIELD ELECTROSTATICS */
930 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
931 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
933 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
935 /* Update potential sum for this i atom from the interaction with this j atom. */
936 velec = _mm_and_ps(velec,cutoff_mask);
937 velec = _mm_andnot_ps(dummy_mask,velec);
938 velecsum = _mm_add_ps(velecsum,velec);
942 fscal = _mm_and_ps(fscal,cutoff_mask);
944 fscal = _mm_andnot_ps(dummy_mask,fscal);
946 /* Calculate temporary vectorial force */
947 tx = _mm_mul_ps(fscal,dx12);
948 ty = _mm_mul_ps(fscal,dy12);
949 tz = _mm_mul_ps(fscal,dz12);
951 /* Update vectorial force */
952 fix1 = _mm_add_ps(fix1,tx);
953 fiy1 = _mm_add_ps(fiy1,ty);
954 fiz1 = _mm_add_ps(fiz1,tz);
956 fjx2 = _mm_add_ps(fjx2,tx);
957 fjy2 = _mm_add_ps(fjy2,ty);
958 fjz2 = _mm_add_ps(fjz2,tz);
962 /**************************
963 * CALCULATE INTERACTIONS *
964 **************************/
966 if (gmx_mm_any_lt(rsq13,rcutoff2))
969 /* REACTION-FIELD ELECTROSTATICS */
970 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
971 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
973 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
975 /* Update potential sum for this i atom from the interaction with this j atom. */
976 velec = _mm_and_ps(velec,cutoff_mask);
977 velec = _mm_andnot_ps(dummy_mask,velec);
978 velecsum = _mm_add_ps(velecsum,velec);
982 fscal = _mm_and_ps(fscal,cutoff_mask);
984 fscal = _mm_andnot_ps(dummy_mask,fscal);
986 /* Calculate temporary vectorial force */
987 tx = _mm_mul_ps(fscal,dx13);
988 ty = _mm_mul_ps(fscal,dy13);
989 tz = _mm_mul_ps(fscal,dz13);
991 /* Update vectorial force */
992 fix1 = _mm_add_ps(fix1,tx);
993 fiy1 = _mm_add_ps(fiy1,ty);
994 fiz1 = _mm_add_ps(fiz1,tz);
996 fjx3 = _mm_add_ps(fjx3,tx);
997 fjy3 = _mm_add_ps(fjy3,ty);
998 fjz3 = _mm_add_ps(fjz3,tz);
1002 /**************************
1003 * CALCULATE INTERACTIONS *
1004 **************************/
1006 if (gmx_mm_any_lt(rsq21,rcutoff2))
1009 /* REACTION-FIELD ELECTROSTATICS */
1010 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
1011 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1013 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1015 /* Update potential sum for this i atom from the interaction with this j atom. */
1016 velec = _mm_and_ps(velec,cutoff_mask);
1017 velec = _mm_andnot_ps(dummy_mask,velec);
1018 velecsum = _mm_add_ps(velecsum,velec);
1022 fscal = _mm_and_ps(fscal,cutoff_mask);
1024 fscal = _mm_andnot_ps(dummy_mask,fscal);
1026 /* Calculate temporary vectorial force */
1027 tx = _mm_mul_ps(fscal,dx21);
1028 ty = _mm_mul_ps(fscal,dy21);
1029 tz = _mm_mul_ps(fscal,dz21);
1031 /* Update vectorial force */
1032 fix2 = _mm_add_ps(fix2,tx);
1033 fiy2 = _mm_add_ps(fiy2,ty);
1034 fiz2 = _mm_add_ps(fiz2,tz);
1036 fjx1 = _mm_add_ps(fjx1,tx);
1037 fjy1 = _mm_add_ps(fjy1,ty);
1038 fjz1 = _mm_add_ps(fjz1,tz);
1042 /**************************
1043 * CALCULATE INTERACTIONS *
1044 **************************/
1046 if (gmx_mm_any_lt(rsq22,rcutoff2))
1049 /* REACTION-FIELD ELECTROSTATICS */
1050 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
1051 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1053 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1055 /* Update potential sum for this i atom from the interaction with this j atom. */
1056 velec = _mm_and_ps(velec,cutoff_mask);
1057 velec = _mm_andnot_ps(dummy_mask,velec);
1058 velecsum = _mm_add_ps(velecsum,velec);
1062 fscal = _mm_and_ps(fscal,cutoff_mask);
1064 fscal = _mm_andnot_ps(dummy_mask,fscal);
1066 /* Calculate temporary vectorial force */
1067 tx = _mm_mul_ps(fscal,dx22);
1068 ty = _mm_mul_ps(fscal,dy22);
1069 tz = _mm_mul_ps(fscal,dz22);
1071 /* Update vectorial force */
1072 fix2 = _mm_add_ps(fix2,tx);
1073 fiy2 = _mm_add_ps(fiy2,ty);
1074 fiz2 = _mm_add_ps(fiz2,tz);
1076 fjx2 = _mm_add_ps(fjx2,tx);
1077 fjy2 = _mm_add_ps(fjy2,ty);
1078 fjz2 = _mm_add_ps(fjz2,tz);
1082 /**************************
1083 * CALCULATE INTERACTIONS *
1084 **************************/
1086 if (gmx_mm_any_lt(rsq23,rcutoff2))
1089 /* REACTION-FIELD ELECTROSTATICS */
1090 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
1091 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1093 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1095 /* Update potential sum for this i atom from the interaction with this j atom. */
1096 velec = _mm_and_ps(velec,cutoff_mask);
1097 velec = _mm_andnot_ps(dummy_mask,velec);
1098 velecsum = _mm_add_ps(velecsum,velec);
1102 fscal = _mm_and_ps(fscal,cutoff_mask);
1104 fscal = _mm_andnot_ps(dummy_mask,fscal);
1106 /* Calculate temporary vectorial force */
1107 tx = _mm_mul_ps(fscal,dx23);
1108 ty = _mm_mul_ps(fscal,dy23);
1109 tz = _mm_mul_ps(fscal,dz23);
1111 /* Update vectorial force */
1112 fix2 = _mm_add_ps(fix2,tx);
1113 fiy2 = _mm_add_ps(fiy2,ty);
1114 fiz2 = _mm_add_ps(fiz2,tz);
1116 fjx3 = _mm_add_ps(fjx3,tx);
1117 fjy3 = _mm_add_ps(fjy3,ty);
1118 fjz3 = _mm_add_ps(fjz3,tz);
1122 /**************************
1123 * CALCULATE INTERACTIONS *
1124 **************************/
1126 if (gmx_mm_any_lt(rsq31,rcutoff2))
1129 /* REACTION-FIELD ELECTROSTATICS */
1130 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
1131 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1133 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1135 /* Update potential sum for this i atom from the interaction with this j atom. */
1136 velec = _mm_and_ps(velec,cutoff_mask);
1137 velec = _mm_andnot_ps(dummy_mask,velec);
1138 velecsum = _mm_add_ps(velecsum,velec);
1142 fscal = _mm_and_ps(fscal,cutoff_mask);
1144 fscal = _mm_andnot_ps(dummy_mask,fscal);
1146 /* Calculate temporary vectorial force */
1147 tx = _mm_mul_ps(fscal,dx31);
1148 ty = _mm_mul_ps(fscal,dy31);
1149 tz = _mm_mul_ps(fscal,dz31);
1151 /* Update vectorial force */
1152 fix3 = _mm_add_ps(fix3,tx);
1153 fiy3 = _mm_add_ps(fiy3,ty);
1154 fiz3 = _mm_add_ps(fiz3,tz);
1156 fjx1 = _mm_add_ps(fjx1,tx);
1157 fjy1 = _mm_add_ps(fjy1,ty);
1158 fjz1 = _mm_add_ps(fjz1,tz);
1162 /**************************
1163 * CALCULATE INTERACTIONS *
1164 **************************/
1166 if (gmx_mm_any_lt(rsq32,rcutoff2))
1169 /* REACTION-FIELD ELECTROSTATICS */
1170 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
1171 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1173 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1175 /* Update potential sum for this i atom from the interaction with this j atom. */
1176 velec = _mm_and_ps(velec,cutoff_mask);
1177 velec = _mm_andnot_ps(dummy_mask,velec);
1178 velecsum = _mm_add_ps(velecsum,velec);
1182 fscal = _mm_and_ps(fscal,cutoff_mask);
1184 fscal = _mm_andnot_ps(dummy_mask,fscal);
1186 /* Calculate temporary vectorial force */
1187 tx = _mm_mul_ps(fscal,dx32);
1188 ty = _mm_mul_ps(fscal,dy32);
1189 tz = _mm_mul_ps(fscal,dz32);
1191 /* Update vectorial force */
1192 fix3 = _mm_add_ps(fix3,tx);
1193 fiy3 = _mm_add_ps(fiy3,ty);
1194 fiz3 = _mm_add_ps(fiz3,tz);
1196 fjx2 = _mm_add_ps(fjx2,tx);
1197 fjy2 = _mm_add_ps(fjy2,ty);
1198 fjz2 = _mm_add_ps(fjz2,tz);
1202 /**************************
1203 * CALCULATE INTERACTIONS *
1204 **************************/
1206 if (gmx_mm_any_lt(rsq33,rcutoff2))
1209 /* REACTION-FIELD ELECTROSTATICS */
1210 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
1211 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1213 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1215 /* Update potential sum for this i atom from the interaction with this j atom. */
1216 velec = _mm_and_ps(velec,cutoff_mask);
1217 velec = _mm_andnot_ps(dummy_mask,velec);
1218 velecsum = _mm_add_ps(velecsum,velec);
1222 fscal = _mm_and_ps(fscal,cutoff_mask);
1224 fscal = _mm_andnot_ps(dummy_mask,fscal);
1226 /* Calculate temporary vectorial force */
1227 tx = _mm_mul_ps(fscal,dx33);
1228 ty = _mm_mul_ps(fscal,dy33);
1229 tz = _mm_mul_ps(fscal,dz33);
1231 /* Update vectorial force */
1232 fix3 = _mm_add_ps(fix3,tx);
1233 fiy3 = _mm_add_ps(fiy3,ty);
1234 fiz3 = _mm_add_ps(fiz3,tz);
1236 fjx3 = _mm_add_ps(fjx3,tx);
1237 fjy3 = _mm_add_ps(fjy3,ty);
1238 fjz3 = _mm_add_ps(fjz3,tz);
1242 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1243 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1244 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1245 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1247 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1248 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1249 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1251 /* Inner loop uses 387 flops */
1254 /* End of innermost loop */
1256 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1257 f+i_coord_offset,fshift+i_shift_offset);
1260 /* Update potential energies */
1261 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1262 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1264 /* Increment number of inner iterations */
1265 inneriter += j_index_end - j_index_start;
1267 /* Outer loop uses 26 flops */
1270 /* Increment number of outer iterations */
1273 /* Update outer/inner flops */
1275 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*387);
1278 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_sse2_single
1279 * Electrostatics interaction: ReactionField
1280 * VdW interaction: LennardJones
1281 * Geometry: Water4-Water4
1282 * Calculate force/pot: Force
1285 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_sse2_single
1286 (t_nblist * gmx_restrict nlist,
1287 rvec * gmx_restrict xx,
1288 rvec * gmx_restrict ff,
1289 t_forcerec * gmx_restrict fr,
1290 t_mdatoms * gmx_restrict mdatoms,
1291 nb_kernel_data_t * gmx_restrict kernel_data,
1292 t_nrnb * gmx_restrict nrnb)
1294 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1295 * just 0 for non-waters.
1296 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1297 * jnr indices corresponding to data put in the four positions in the SIMD register.
1299 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1300 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1301 int jnrA,jnrB,jnrC,jnrD;
1302 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1303 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1304 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1305 real rcutoff_scalar;
1306 real *shiftvec,*fshift,*x,*f;
1307 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1308 real scratch[4*DIM];
1309 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1311 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1313 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1315 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1317 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1318 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1319 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1320 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1321 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1322 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1323 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1324 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1325 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1326 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1327 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1328 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1329 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1330 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1331 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1332 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1333 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1334 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1335 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1336 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1339 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1342 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1343 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1344 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1345 real rswitch_scalar,d_scalar;
1346 __m128 dummy_mask,cutoff_mask;
1347 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1348 __m128 one = _mm_set1_ps(1.0);
1349 __m128 two = _mm_set1_ps(2.0);
1355 jindex = nlist->jindex;
1357 shiftidx = nlist->shift;
1359 shiftvec = fr->shift_vec[0];
1360 fshift = fr->fshift[0];
1361 facel = _mm_set1_ps(fr->epsfac);
1362 charge = mdatoms->chargeA;
1363 krf = _mm_set1_ps(fr->ic->k_rf);
1364 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1365 crf = _mm_set1_ps(fr->ic->c_rf);
1366 nvdwtype = fr->ntype;
1367 vdwparam = fr->nbfp;
1368 vdwtype = mdatoms->typeA;
1370 /* Setup water-specific parameters */
1371 inr = nlist->iinr[0];
1372 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1373 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1374 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1375 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1377 jq1 = _mm_set1_ps(charge[inr+1]);
1378 jq2 = _mm_set1_ps(charge[inr+2]);
1379 jq3 = _mm_set1_ps(charge[inr+3]);
1380 vdwjidx0A = 2*vdwtype[inr+0];
1381 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1382 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1383 qq11 = _mm_mul_ps(iq1,jq1);
1384 qq12 = _mm_mul_ps(iq1,jq2);
1385 qq13 = _mm_mul_ps(iq1,jq3);
1386 qq21 = _mm_mul_ps(iq2,jq1);
1387 qq22 = _mm_mul_ps(iq2,jq2);
1388 qq23 = _mm_mul_ps(iq2,jq3);
1389 qq31 = _mm_mul_ps(iq3,jq1);
1390 qq32 = _mm_mul_ps(iq3,jq2);
1391 qq33 = _mm_mul_ps(iq3,jq3);
1393 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1394 rcutoff_scalar = fr->rcoulomb;
1395 rcutoff = _mm_set1_ps(rcutoff_scalar);
1396 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1398 rswitch_scalar = fr->rvdw_switch;
1399 rswitch = _mm_set1_ps(rswitch_scalar);
1400 /* Setup switch parameters */
1401 d_scalar = rcutoff_scalar-rswitch_scalar;
1402 d = _mm_set1_ps(d_scalar);
1403 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
1404 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1405 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1406 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
1407 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1408 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1410 /* Avoid stupid compiler warnings */
1411 jnrA = jnrB = jnrC = jnrD = 0;
1412 j_coord_offsetA = 0;
1413 j_coord_offsetB = 0;
1414 j_coord_offsetC = 0;
1415 j_coord_offsetD = 0;
1420 for(iidx=0;iidx<4*DIM;iidx++)
1422 scratch[iidx] = 0.0;
1425 /* Start outer loop over neighborlists */
1426 for(iidx=0; iidx<nri; iidx++)
1428 /* Load shift vector for this list */
1429 i_shift_offset = DIM*shiftidx[iidx];
1431 /* Load limits for loop over neighbors */
1432 j_index_start = jindex[iidx];
1433 j_index_end = jindex[iidx+1];
1435 /* Get outer coordinate index */
1437 i_coord_offset = DIM*inr;
1439 /* Load i particle coords and add shift vector */
1440 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1441 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1443 fix0 = _mm_setzero_ps();
1444 fiy0 = _mm_setzero_ps();
1445 fiz0 = _mm_setzero_ps();
1446 fix1 = _mm_setzero_ps();
1447 fiy1 = _mm_setzero_ps();
1448 fiz1 = _mm_setzero_ps();
1449 fix2 = _mm_setzero_ps();
1450 fiy2 = _mm_setzero_ps();
1451 fiz2 = _mm_setzero_ps();
1452 fix3 = _mm_setzero_ps();
1453 fiy3 = _mm_setzero_ps();
1454 fiz3 = _mm_setzero_ps();
1456 /* Start inner kernel loop */
1457 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1460 /* Get j neighbor index, and coordinate index */
1462 jnrB = jjnr[jidx+1];
1463 jnrC = jjnr[jidx+2];
1464 jnrD = jjnr[jidx+3];
1465 j_coord_offsetA = DIM*jnrA;
1466 j_coord_offsetB = DIM*jnrB;
1467 j_coord_offsetC = DIM*jnrC;
1468 j_coord_offsetD = DIM*jnrD;
1470 /* load j atom coordinates */
1471 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1472 x+j_coord_offsetC,x+j_coord_offsetD,
1473 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1474 &jy2,&jz2,&jx3,&jy3,&jz3);
1476 /* Calculate displacement vector */
1477 dx00 = _mm_sub_ps(ix0,jx0);
1478 dy00 = _mm_sub_ps(iy0,jy0);
1479 dz00 = _mm_sub_ps(iz0,jz0);
1480 dx11 = _mm_sub_ps(ix1,jx1);
1481 dy11 = _mm_sub_ps(iy1,jy1);
1482 dz11 = _mm_sub_ps(iz1,jz1);
1483 dx12 = _mm_sub_ps(ix1,jx2);
1484 dy12 = _mm_sub_ps(iy1,jy2);
1485 dz12 = _mm_sub_ps(iz1,jz2);
1486 dx13 = _mm_sub_ps(ix1,jx3);
1487 dy13 = _mm_sub_ps(iy1,jy3);
1488 dz13 = _mm_sub_ps(iz1,jz3);
1489 dx21 = _mm_sub_ps(ix2,jx1);
1490 dy21 = _mm_sub_ps(iy2,jy1);
1491 dz21 = _mm_sub_ps(iz2,jz1);
1492 dx22 = _mm_sub_ps(ix2,jx2);
1493 dy22 = _mm_sub_ps(iy2,jy2);
1494 dz22 = _mm_sub_ps(iz2,jz2);
1495 dx23 = _mm_sub_ps(ix2,jx3);
1496 dy23 = _mm_sub_ps(iy2,jy3);
1497 dz23 = _mm_sub_ps(iz2,jz3);
1498 dx31 = _mm_sub_ps(ix3,jx1);
1499 dy31 = _mm_sub_ps(iy3,jy1);
1500 dz31 = _mm_sub_ps(iz3,jz1);
1501 dx32 = _mm_sub_ps(ix3,jx2);
1502 dy32 = _mm_sub_ps(iy3,jy2);
1503 dz32 = _mm_sub_ps(iz3,jz2);
1504 dx33 = _mm_sub_ps(ix3,jx3);
1505 dy33 = _mm_sub_ps(iy3,jy3);
1506 dz33 = _mm_sub_ps(iz3,jz3);
1508 /* Calculate squared distance and things based on it */
1509 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1510 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1511 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1512 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1513 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1514 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1515 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1516 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1517 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1518 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1520 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1521 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1522 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1523 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1524 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1525 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1526 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1527 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1528 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1529 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1531 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1532 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1533 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1534 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1535 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1536 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1537 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1538 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1539 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1540 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1542 fjx0 = _mm_setzero_ps();
1543 fjy0 = _mm_setzero_ps();
1544 fjz0 = _mm_setzero_ps();
1545 fjx1 = _mm_setzero_ps();
1546 fjy1 = _mm_setzero_ps();
1547 fjz1 = _mm_setzero_ps();
1548 fjx2 = _mm_setzero_ps();
1549 fjy2 = _mm_setzero_ps();
1550 fjz2 = _mm_setzero_ps();
1551 fjx3 = _mm_setzero_ps();
1552 fjy3 = _mm_setzero_ps();
1553 fjz3 = _mm_setzero_ps();
1555 /**************************
1556 * CALCULATE INTERACTIONS *
1557 **************************/
1559 if (gmx_mm_any_lt(rsq00,rcutoff2))
1562 r00 = _mm_mul_ps(rsq00,rinv00);
1564 /* LENNARD-JONES DISPERSION/REPULSION */
1566 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1567 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1568 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1569 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1570 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1572 d = _mm_sub_ps(r00,rswitch);
1573 d = _mm_max_ps(d,_mm_setzero_ps());
1574 d2 = _mm_mul_ps(d,d);
1575 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1577 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1579 /* Evaluate switch function */
1580 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1581 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1582 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1586 fscal = _mm_and_ps(fscal,cutoff_mask);
1588 /* Calculate temporary vectorial force */
1589 tx = _mm_mul_ps(fscal,dx00);
1590 ty = _mm_mul_ps(fscal,dy00);
1591 tz = _mm_mul_ps(fscal,dz00);
1593 /* Update vectorial force */
1594 fix0 = _mm_add_ps(fix0,tx);
1595 fiy0 = _mm_add_ps(fiy0,ty);
1596 fiz0 = _mm_add_ps(fiz0,tz);
1598 fjx0 = _mm_add_ps(fjx0,tx);
1599 fjy0 = _mm_add_ps(fjy0,ty);
1600 fjz0 = _mm_add_ps(fjz0,tz);
1604 /**************************
1605 * CALCULATE INTERACTIONS *
1606 **************************/
1608 if (gmx_mm_any_lt(rsq11,rcutoff2))
1611 /* REACTION-FIELD ELECTROSTATICS */
1612 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1614 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1618 fscal = _mm_and_ps(fscal,cutoff_mask);
1620 /* Calculate temporary vectorial force */
1621 tx = _mm_mul_ps(fscal,dx11);
1622 ty = _mm_mul_ps(fscal,dy11);
1623 tz = _mm_mul_ps(fscal,dz11);
1625 /* Update vectorial force */
1626 fix1 = _mm_add_ps(fix1,tx);
1627 fiy1 = _mm_add_ps(fiy1,ty);
1628 fiz1 = _mm_add_ps(fiz1,tz);
1630 fjx1 = _mm_add_ps(fjx1,tx);
1631 fjy1 = _mm_add_ps(fjy1,ty);
1632 fjz1 = _mm_add_ps(fjz1,tz);
1636 /**************************
1637 * CALCULATE INTERACTIONS *
1638 **************************/
1640 if (gmx_mm_any_lt(rsq12,rcutoff2))
1643 /* REACTION-FIELD ELECTROSTATICS */
1644 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1646 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1650 fscal = _mm_and_ps(fscal,cutoff_mask);
1652 /* Calculate temporary vectorial force */
1653 tx = _mm_mul_ps(fscal,dx12);
1654 ty = _mm_mul_ps(fscal,dy12);
1655 tz = _mm_mul_ps(fscal,dz12);
1657 /* Update vectorial force */
1658 fix1 = _mm_add_ps(fix1,tx);
1659 fiy1 = _mm_add_ps(fiy1,ty);
1660 fiz1 = _mm_add_ps(fiz1,tz);
1662 fjx2 = _mm_add_ps(fjx2,tx);
1663 fjy2 = _mm_add_ps(fjy2,ty);
1664 fjz2 = _mm_add_ps(fjz2,tz);
1668 /**************************
1669 * CALCULATE INTERACTIONS *
1670 **************************/
1672 if (gmx_mm_any_lt(rsq13,rcutoff2))
1675 /* REACTION-FIELD ELECTROSTATICS */
1676 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1678 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1682 fscal = _mm_and_ps(fscal,cutoff_mask);
1684 /* Calculate temporary vectorial force */
1685 tx = _mm_mul_ps(fscal,dx13);
1686 ty = _mm_mul_ps(fscal,dy13);
1687 tz = _mm_mul_ps(fscal,dz13);
1689 /* Update vectorial force */
1690 fix1 = _mm_add_ps(fix1,tx);
1691 fiy1 = _mm_add_ps(fiy1,ty);
1692 fiz1 = _mm_add_ps(fiz1,tz);
1694 fjx3 = _mm_add_ps(fjx3,tx);
1695 fjy3 = _mm_add_ps(fjy3,ty);
1696 fjz3 = _mm_add_ps(fjz3,tz);
1700 /**************************
1701 * CALCULATE INTERACTIONS *
1702 **************************/
1704 if (gmx_mm_any_lt(rsq21,rcutoff2))
1707 /* REACTION-FIELD ELECTROSTATICS */
1708 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1710 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1714 fscal = _mm_and_ps(fscal,cutoff_mask);
1716 /* Calculate temporary vectorial force */
1717 tx = _mm_mul_ps(fscal,dx21);
1718 ty = _mm_mul_ps(fscal,dy21);
1719 tz = _mm_mul_ps(fscal,dz21);
1721 /* Update vectorial force */
1722 fix2 = _mm_add_ps(fix2,tx);
1723 fiy2 = _mm_add_ps(fiy2,ty);
1724 fiz2 = _mm_add_ps(fiz2,tz);
1726 fjx1 = _mm_add_ps(fjx1,tx);
1727 fjy1 = _mm_add_ps(fjy1,ty);
1728 fjz1 = _mm_add_ps(fjz1,tz);
1732 /**************************
1733 * CALCULATE INTERACTIONS *
1734 **************************/
1736 if (gmx_mm_any_lt(rsq22,rcutoff2))
1739 /* REACTION-FIELD ELECTROSTATICS */
1740 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1742 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1746 fscal = _mm_and_ps(fscal,cutoff_mask);
1748 /* Calculate temporary vectorial force */
1749 tx = _mm_mul_ps(fscal,dx22);
1750 ty = _mm_mul_ps(fscal,dy22);
1751 tz = _mm_mul_ps(fscal,dz22);
1753 /* Update vectorial force */
1754 fix2 = _mm_add_ps(fix2,tx);
1755 fiy2 = _mm_add_ps(fiy2,ty);
1756 fiz2 = _mm_add_ps(fiz2,tz);
1758 fjx2 = _mm_add_ps(fjx2,tx);
1759 fjy2 = _mm_add_ps(fjy2,ty);
1760 fjz2 = _mm_add_ps(fjz2,tz);
1764 /**************************
1765 * CALCULATE INTERACTIONS *
1766 **************************/
1768 if (gmx_mm_any_lt(rsq23,rcutoff2))
1771 /* REACTION-FIELD ELECTROSTATICS */
1772 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1774 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1778 fscal = _mm_and_ps(fscal,cutoff_mask);
1780 /* Calculate temporary vectorial force */
1781 tx = _mm_mul_ps(fscal,dx23);
1782 ty = _mm_mul_ps(fscal,dy23);
1783 tz = _mm_mul_ps(fscal,dz23);
1785 /* Update vectorial force */
1786 fix2 = _mm_add_ps(fix2,tx);
1787 fiy2 = _mm_add_ps(fiy2,ty);
1788 fiz2 = _mm_add_ps(fiz2,tz);
1790 fjx3 = _mm_add_ps(fjx3,tx);
1791 fjy3 = _mm_add_ps(fjy3,ty);
1792 fjz3 = _mm_add_ps(fjz3,tz);
1796 /**************************
1797 * CALCULATE INTERACTIONS *
1798 **************************/
1800 if (gmx_mm_any_lt(rsq31,rcutoff2))
1803 /* REACTION-FIELD ELECTROSTATICS */
1804 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1806 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1810 fscal = _mm_and_ps(fscal,cutoff_mask);
1812 /* Calculate temporary vectorial force */
1813 tx = _mm_mul_ps(fscal,dx31);
1814 ty = _mm_mul_ps(fscal,dy31);
1815 tz = _mm_mul_ps(fscal,dz31);
1817 /* Update vectorial force */
1818 fix3 = _mm_add_ps(fix3,tx);
1819 fiy3 = _mm_add_ps(fiy3,ty);
1820 fiz3 = _mm_add_ps(fiz3,tz);
1822 fjx1 = _mm_add_ps(fjx1,tx);
1823 fjy1 = _mm_add_ps(fjy1,ty);
1824 fjz1 = _mm_add_ps(fjz1,tz);
1828 /**************************
1829 * CALCULATE INTERACTIONS *
1830 **************************/
1832 if (gmx_mm_any_lt(rsq32,rcutoff2))
1835 /* REACTION-FIELD ELECTROSTATICS */
1836 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1838 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1842 fscal = _mm_and_ps(fscal,cutoff_mask);
1844 /* Calculate temporary vectorial force */
1845 tx = _mm_mul_ps(fscal,dx32);
1846 ty = _mm_mul_ps(fscal,dy32);
1847 tz = _mm_mul_ps(fscal,dz32);
1849 /* Update vectorial force */
1850 fix3 = _mm_add_ps(fix3,tx);
1851 fiy3 = _mm_add_ps(fiy3,ty);
1852 fiz3 = _mm_add_ps(fiz3,tz);
1854 fjx2 = _mm_add_ps(fjx2,tx);
1855 fjy2 = _mm_add_ps(fjy2,ty);
1856 fjz2 = _mm_add_ps(fjz2,tz);
1860 /**************************
1861 * CALCULATE INTERACTIONS *
1862 **************************/
1864 if (gmx_mm_any_lt(rsq33,rcutoff2))
1867 /* REACTION-FIELD ELECTROSTATICS */
1868 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1870 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1874 fscal = _mm_and_ps(fscal,cutoff_mask);
1876 /* Calculate temporary vectorial force */
1877 tx = _mm_mul_ps(fscal,dx33);
1878 ty = _mm_mul_ps(fscal,dy33);
1879 tz = _mm_mul_ps(fscal,dz33);
1881 /* Update vectorial force */
1882 fix3 = _mm_add_ps(fix3,tx);
1883 fiy3 = _mm_add_ps(fiy3,ty);
1884 fiz3 = _mm_add_ps(fiz3,tz);
1886 fjx3 = _mm_add_ps(fjx3,tx);
1887 fjy3 = _mm_add_ps(fjy3,ty);
1888 fjz3 = _mm_add_ps(fjz3,tz);
1892 fjptrA = f+j_coord_offsetA;
1893 fjptrB = f+j_coord_offsetB;
1894 fjptrC = f+j_coord_offsetC;
1895 fjptrD = f+j_coord_offsetD;
1897 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1898 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1899 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1901 /* Inner loop uses 329 flops */
1904 if(jidx<j_index_end)
1907 /* Get j neighbor index, and coordinate index */
1908 jnrlistA = jjnr[jidx];
1909 jnrlistB = jjnr[jidx+1];
1910 jnrlistC = jjnr[jidx+2];
1911 jnrlistD = jjnr[jidx+3];
1912 /* Sign of each element will be negative for non-real atoms.
1913 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1914 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1916 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1917 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1918 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1919 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1920 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1921 j_coord_offsetA = DIM*jnrA;
1922 j_coord_offsetB = DIM*jnrB;
1923 j_coord_offsetC = DIM*jnrC;
1924 j_coord_offsetD = DIM*jnrD;
1926 /* load j atom coordinates */
1927 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1928 x+j_coord_offsetC,x+j_coord_offsetD,
1929 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1930 &jy2,&jz2,&jx3,&jy3,&jz3);
1932 /* Calculate displacement vector */
1933 dx00 = _mm_sub_ps(ix0,jx0);
1934 dy00 = _mm_sub_ps(iy0,jy0);
1935 dz00 = _mm_sub_ps(iz0,jz0);
1936 dx11 = _mm_sub_ps(ix1,jx1);
1937 dy11 = _mm_sub_ps(iy1,jy1);
1938 dz11 = _mm_sub_ps(iz1,jz1);
1939 dx12 = _mm_sub_ps(ix1,jx2);
1940 dy12 = _mm_sub_ps(iy1,jy2);
1941 dz12 = _mm_sub_ps(iz1,jz2);
1942 dx13 = _mm_sub_ps(ix1,jx3);
1943 dy13 = _mm_sub_ps(iy1,jy3);
1944 dz13 = _mm_sub_ps(iz1,jz3);
1945 dx21 = _mm_sub_ps(ix2,jx1);
1946 dy21 = _mm_sub_ps(iy2,jy1);
1947 dz21 = _mm_sub_ps(iz2,jz1);
1948 dx22 = _mm_sub_ps(ix2,jx2);
1949 dy22 = _mm_sub_ps(iy2,jy2);
1950 dz22 = _mm_sub_ps(iz2,jz2);
1951 dx23 = _mm_sub_ps(ix2,jx3);
1952 dy23 = _mm_sub_ps(iy2,jy3);
1953 dz23 = _mm_sub_ps(iz2,jz3);
1954 dx31 = _mm_sub_ps(ix3,jx1);
1955 dy31 = _mm_sub_ps(iy3,jy1);
1956 dz31 = _mm_sub_ps(iz3,jz1);
1957 dx32 = _mm_sub_ps(ix3,jx2);
1958 dy32 = _mm_sub_ps(iy3,jy2);
1959 dz32 = _mm_sub_ps(iz3,jz2);
1960 dx33 = _mm_sub_ps(ix3,jx3);
1961 dy33 = _mm_sub_ps(iy3,jy3);
1962 dz33 = _mm_sub_ps(iz3,jz3);
1964 /* Calculate squared distance and things based on it */
1965 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1966 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1967 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1968 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1969 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1970 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1971 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1972 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1973 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1974 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1976 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1977 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1978 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1979 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1980 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1981 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1982 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1983 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1984 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1985 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1987 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1988 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1989 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1990 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1991 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1992 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1993 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1994 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1995 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1996 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1998 fjx0 = _mm_setzero_ps();
1999 fjy0 = _mm_setzero_ps();
2000 fjz0 = _mm_setzero_ps();
2001 fjx1 = _mm_setzero_ps();
2002 fjy1 = _mm_setzero_ps();
2003 fjz1 = _mm_setzero_ps();
2004 fjx2 = _mm_setzero_ps();
2005 fjy2 = _mm_setzero_ps();
2006 fjz2 = _mm_setzero_ps();
2007 fjx3 = _mm_setzero_ps();
2008 fjy3 = _mm_setzero_ps();
2009 fjz3 = _mm_setzero_ps();
2011 /**************************
2012 * CALCULATE INTERACTIONS *
2013 **************************/
2015 if (gmx_mm_any_lt(rsq00,rcutoff2))
2018 r00 = _mm_mul_ps(rsq00,rinv00);
2019 r00 = _mm_andnot_ps(dummy_mask,r00);
2021 /* LENNARD-JONES DISPERSION/REPULSION */
2023 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2024 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
2025 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
2026 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
2027 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
2029 d = _mm_sub_ps(r00,rswitch);
2030 d = _mm_max_ps(d,_mm_setzero_ps());
2031 d2 = _mm_mul_ps(d,d);
2032 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
2034 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
2036 /* Evaluate switch function */
2037 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2038 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
2039 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
2043 fscal = _mm_and_ps(fscal,cutoff_mask);
2045 fscal = _mm_andnot_ps(dummy_mask,fscal);
2047 /* Calculate temporary vectorial force */
2048 tx = _mm_mul_ps(fscal,dx00);
2049 ty = _mm_mul_ps(fscal,dy00);
2050 tz = _mm_mul_ps(fscal,dz00);
2052 /* Update vectorial force */
2053 fix0 = _mm_add_ps(fix0,tx);
2054 fiy0 = _mm_add_ps(fiy0,ty);
2055 fiz0 = _mm_add_ps(fiz0,tz);
2057 fjx0 = _mm_add_ps(fjx0,tx);
2058 fjy0 = _mm_add_ps(fjy0,ty);
2059 fjz0 = _mm_add_ps(fjz0,tz);
2063 /**************************
2064 * CALCULATE INTERACTIONS *
2065 **************************/
2067 if (gmx_mm_any_lt(rsq11,rcutoff2))
2070 /* REACTION-FIELD ELECTROSTATICS */
2071 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
2073 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2077 fscal = _mm_and_ps(fscal,cutoff_mask);
2079 fscal = _mm_andnot_ps(dummy_mask,fscal);
2081 /* Calculate temporary vectorial force */
2082 tx = _mm_mul_ps(fscal,dx11);
2083 ty = _mm_mul_ps(fscal,dy11);
2084 tz = _mm_mul_ps(fscal,dz11);
2086 /* Update vectorial force */
2087 fix1 = _mm_add_ps(fix1,tx);
2088 fiy1 = _mm_add_ps(fiy1,ty);
2089 fiz1 = _mm_add_ps(fiz1,tz);
2091 fjx1 = _mm_add_ps(fjx1,tx);
2092 fjy1 = _mm_add_ps(fjy1,ty);
2093 fjz1 = _mm_add_ps(fjz1,tz);
2097 /**************************
2098 * CALCULATE INTERACTIONS *
2099 **************************/
2101 if (gmx_mm_any_lt(rsq12,rcutoff2))
2104 /* REACTION-FIELD ELECTROSTATICS */
2105 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
2107 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2111 fscal = _mm_and_ps(fscal,cutoff_mask);
2113 fscal = _mm_andnot_ps(dummy_mask,fscal);
2115 /* Calculate temporary vectorial force */
2116 tx = _mm_mul_ps(fscal,dx12);
2117 ty = _mm_mul_ps(fscal,dy12);
2118 tz = _mm_mul_ps(fscal,dz12);
2120 /* Update vectorial force */
2121 fix1 = _mm_add_ps(fix1,tx);
2122 fiy1 = _mm_add_ps(fiy1,ty);
2123 fiz1 = _mm_add_ps(fiz1,tz);
2125 fjx2 = _mm_add_ps(fjx2,tx);
2126 fjy2 = _mm_add_ps(fjy2,ty);
2127 fjz2 = _mm_add_ps(fjz2,tz);
2131 /**************************
2132 * CALCULATE INTERACTIONS *
2133 **************************/
2135 if (gmx_mm_any_lt(rsq13,rcutoff2))
2138 /* REACTION-FIELD ELECTROSTATICS */
2139 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
2141 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
2145 fscal = _mm_and_ps(fscal,cutoff_mask);
2147 fscal = _mm_andnot_ps(dummy_mask,fscal);
2149 /* Calculate temporary vectorial force */
2150 tx = _mm_mul_ps(fscal,dx13);
2151 ty = _mm_mul_ps(fscal,dy13);
2152 tz = _mm_mul_ps(fscal,dz13);
2154 /* Update vectorial force */
2155 fix1 = _mm_add_ps(fix1,tx);
2156 fiy1 = _mm_add_ps(fiy1,ty);
2157 fiz1 = _mm_add_ps(fiz1,tz);
2159 fjx3 = _mm_add_ps(fjx3,tx);
2160 fjy3 = _mm_add_ps(fjy3,ty);
2161 fjz3 = _mm_add_ps(fjz3,tz);
2165 /**************************
2166 * CALCULATE INTERACTIONS *
2167 **************************/
2169 if (gmx_mm_any_lt(rsq21,rcutoff2))
2172 /* REACTION-FIELD ELECTROSTATICS */
2173 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
2175 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2179 fscal = _mm_and_ps(fscal,cutoff_mask);
2181 fscal = _mm_andnot_ps(dummy_mask,fscal);
2183 /* Calculate temporary vectorial force */
2184 tx = _mm_mul_ps(fscal,dx21);
2185 ty = _mm_mul_ps(fscal,dy21);
2186 tz = _mm_mul_ps(fscal,dz21);
2188 /* Update vectorial force */
2189 fix2 = _mm_add_ps(fix2,tx);
2190 fiy2 = _mm_add_ps(fiy2,ty);
2191 fiz2 = _mm_add_ps(fiz2,tz);
2193 fjx1 = _mm_add_ps(fjx1,tx);
2194 fjy1 = _mm_add_ps(fjy1,ty);
2195 fjz1 = _mm_add_ps(fjz1,tz);
2199 /**************************
2200 * CALCULATE INTERACTIONS *
2201 **************************/
2203 if (gmx_mm_any_lt(rsq22,rcutoff2))
2206 /* REACTION-FIELD ELECTROSTATICS */
2207 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
2209 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2213 fscal = _mm_and_ps(fscal,cutoff_mask);
2215 fscal = _mm_andnot_ps(dummy_mask,fscal);
2217 /* Calculate temporary vectorial force */
2218 tx = _mm_mul_ps(fscal,dx22);
2219 ty = _mm_mul_ps(fscal,dy22);
2220 tz = _mm_mul_ps(fscal,dz22);
2222 /* Update vectorial force */
2223 fix2 = _mm_add_ps(fix2,tx);
2224 fiy2 = _mm_add_ps(fiy2,ty);
2225 fiz2 = _mm_add_ps(fiz2,tz);
2227 fjx2 = _mm_add_ps(fjx2,tx);
2228 fjy2 = _mm_add_ps(fjy2,ty);
2229 fjz2 = _mm_add_ps(fjz2,tz);
2233 /**************************
2234 * CALCULATE INTERACTIONS *
2235 **************************/
2237 if (gmx_mm_any_lt(rsq23,rcutoff2))
2240 /* REACTION-FIELD ELECTROSTATICS */
2241 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
2243 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2247 fscal = _mm_and_ps(fscal,cutoff_mask);
2249 fscal = _mm_andnot_ps(dummy_mask,fscal);
2251 /* Calculate temporary vectorial force */
2252 tx = _mm_mul_ps(fscal,dx23);
2253 ty = _mm_mul_ps(fscal,dy23);
2254 tz = _mm_mul_ps(fscal,dz23);
2256 /* Update vectorial force */
2257 fix2 = _mm_add_ps(fix2,tx);
2258 fiy2 = _mm_add_ps(fiy2,ty);
2259 fiz2 = _mm_add_ps(fiz2,tz);
2261 fjx3 = _mm_add_ps(fjx3,tx);
2262 fjy3 = _mm_add_ps(fjy3,ty);
2263 fjz3 = _mm_add_ps(fjz3,tz);
2267 /**************************
2268 * CALCULATE INTERACTIONS *
2269 **************************/
2271 if (gmx_mm_any_lt(rsq31,rcutoff2))
2274 /* REACTION-FIELD ELECTROSTATICS */
2275 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
2277 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2281 fscal = _mm_and_ps(fscal,cutoff_mask);
2283 fscal = _mm_andnot_ps(dummy_mask,fscal);
2285 /* Calculate temporary vectorial force */
2286 tx = _mm_mul_ps(fscal,dx31);
2287 ty = _mm_mul_ps(fscal,dy31);
2288 tz = _mm_mul_ps(fscal,dz31);
2290 /* Update vectorial force */
2291 fix3 = _mm_add_ps(fix3,tx);
2292 fiy3 = _mm_add_ps(fiy3,ty);
2293 fiz3 = _mm_add_ps(fiz3,tz);
2295 fjx1 = _mm_add_ps(fjx1,tx);
2296 fjy1 = _mm_add_ps(fjy1,ty);
2297 fjz1 = _mm_add_ps(fjz1,tz);
2301 /**************************
2302 * CALCULATE INTERACTIONS *
2303 **************************/
2305 if (gmx_mm_any_lt(rsq32,rcutoff2))
2308 /* REACTION-FIELD ELECTROSTATICS */
2309 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
2311 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2315 fscal = _mm_and_ps(fscal,cutoff_mask);
2317 fscal = _mm_andnot_ps(dummy_mask,fscal);
2319 /* Calculate temporary vectorial force */
2320 tx = _mm_mul_ps(fscal,dx32);
2321 ty = _mm_mul_ps(fscal,dy32);
2322 tz = _mm_mul_ps(fscal,dz32);
2324 /* Update vectorial force */
2325 fix3 = _mm_add_ps(fix3,tx);
2326 fiy3 = _mm_add_ps(fiy3,ty);
2327 fiz3 = _mm_add_ps(fiz3,tz);
2329 fjx2 = _mm_add_ps(fjx2,tx);
2330 fjy2 = _mm_add_ps(fjy2,ty);
2331 fjz2 = _mm_add_ps(fjz2,tz);
2335 /**************************
2336 * CALCULATE INTERACTIONS *
2337 **************************/
2339 if (gmx_mm_any_lt(rsq33,rcutoff2))
2342 /* REACTION-FIELD ELECTROSTATICS */
2343 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
2345 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2349 fscal = _mm_and_ps(fscal,cutoff_mask);
2351 fscal = _mm_andnot_ps(dummy_mask,fscal);
2353 /* Calculate temporary vectorial force */
2354 tx = _mm_mul_ps(fscal,dx33);
2355 ty = _mm_mul_ps(fscal,dy33);
2356 tz = _mm_mul_ps(fscal,dz33);
2358 /* Update vectorial force */
2359 fix3 = _mm_add_ps(fix3,tx);
2360 fiy3 = _mm_add_ps(fiy3,ty);
2361 fiz3 = _mm_add_ps(fiz3,tz);
2363 fjx3 = _mm_add_ps(fjx3,tx);
2364 fjy3 = _mm_add_ps(fjy3,ty);
2365 fjz3 = _mm_add_ps(fjz3,tz);
2369 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2370 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2371 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2372 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2374 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2375 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2376 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2378 /* Inner loop uses 330 flops */
2381 /* End of innermost loop */
2383 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2384 f+i_coord_offset,fshift+i_shift_offset);
2386 /* Increment number of inner iterations */
2387 inneriter += j_index_end - j_index_start;
2389 /* Outer loop uses 24 flops */
2392 /* Increment number of outer iterations */
2395 /* Update outer/inner flops */
2397 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*330);