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Fix segmentation fault in minimize
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse2_single / nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_sse2_single.cpp
blobbe474c983206e07ea69288d8ac2474af48a015b9
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014,2015,2017,2018, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
8 *
9 * GROMACS is free software; you can redistribute it and/or
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34 */
35 /*
36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
37 */
38 #include "gmxpre.h"
39
40 #include "config.h"
41
42 #include <math.h>
43
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
46
47 #include "kernelutil_x86_sse2_single.h"
48
49 /*
50 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_sse2_single
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: LennardJones
53 * Geometry: Water4-Water4
54 * Calculate force/pot: PotentialAndForce
55 */
56 void
57 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_sse2_single
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
65 {
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
70 */
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
73 int jnrA,jnrB,jnrC,jnrD;
74 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
75 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real rcutoff_scalar;
78 real *shiftvec,*fshift,*x,*f;
79 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
80 real scratch[4*DIM];
81 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
82 int vdwioffset0;
83 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
84 int vdwioffset1;
85 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
86 int vdwioffset2;
87 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwioffset3;
89 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
91 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
93 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
94 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
95 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
96 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
97 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
98 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
99 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
102 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
105 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
106 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
107 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
108 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
109 real *charge;
110 int nvdwtype;
111 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
112 int *vdwtype;
113 real *vdwparam;
114 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
115 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
116 __m128 dummy_mask,cutoff_mask;
117 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
118 __m128 one = _mm_set1_ps(1.0);
119 __m128 two = _mm_set1_ps(2.0);
120 x = xx[0];
121 f = ff[0];
122
123 nri = nlist->nri;
124 iinr = nlist->iinr;
125 jindex = nlist->jindex;
126 jjnr = nlist->jjnr;
127 shiftidx = nlist->shift;
128 gid = nlist->gid;
129 shiftvec = fr->shift_vec[0];
130 fshift = fr->fshift[0];
131 facel = _mm_set1_ps(fr->ic->epsfac);
132 charge = mdatoms->chargeA;
133 krf = _mm_set1_ps(fr->ic->k_rf);
134 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
135 crf = _mm_set1_ps(fr->ic->c_rf);
136 nvdwtype = fr->ntype;
137 vdwparam = fr->nbfp;
138 vdwtype = mdatoms->typeA;
139
140 /* Setup water-specific parameters */
141 inr = nlist->iinr[0];
142 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
143 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
144 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
145 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
146
147 jq1 = _mm_set1_ps(charge[inr+1]);
148 jq2 = _mm_set1_ps(charge[inr+2]);
149 jq3 = _mm_set1_ps(charge[inr+3]);
150 vdwjidx0A = 2*vdwtype[inr+0];
151 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
152 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
153 qq11 = _mm_mul_ps(iq1,jq1);
154 qq12 = _mm_mul_ps(iq1,jq2);
155 qq13 = _mm_mul_ps(iq1,jq3);
156 qq21 = _mm_mul_ps(iq2,jq1);
157 qq22 = _mm_mul_ps(iq2,jq2);
158 qq23 = _mm_mul_ps(iq2,jq3);
159 qq31 = _mm_mul_ps(iq3,jq1);
160 qq32 = _mm_mul_ps(iq3,jq2);
161 qq33 = _mm_mul_ps(iq3,jq3);
162
163 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
164 rcutoff_scalar = fr->ic->rcoulomb;
165 rcutoff = _mm_set1_ps(rcutoff_scalar);
166 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
167
168 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
169 rvdw = _mm_set1_ps(fr->ic->rvdw);
170
171 /* Avoid stupid compiler warnings */
172 jnrA = jnrB = jnrC = jnrD = 0;
173 j_coord_offsetA = 0;
174 j_coord_offsetB = 0;
175 j_coord_offsetC = 0;
176 j_coord_offsetD = 0;
177
178 outeriter = 0;
179 inneriter = 0;
180
181 for(iidx=0;iidx<4*DIM;iidx++)
182 {
183 scratch[iidx] = 0.0;
184 }
185
186 /* Start outer loop over neighborlists */
187 for(iidx=0; iidx<nri; iidx++)
188 {
189 /* Load shift vector for this list */
190 i_shift_offset = DIM*shiftidx[iidx];
191
192 /* Load limits for loop over neighbors */
193 j_index_start = jindex[iidx];
194 j_index_end = jindex[iidx+1];
195
196 /* Get outer coordinate index */
197 inr = iinr[iidx];
198 i_coord_offset = DIM*inr;
199
200 /* Load i particle coords and add shift vector */
201 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
202 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
203
204 fix0 = _mm_setzero_ps();
205 fiy0 = _mm_setzero_ps();
206 fiz0 = _mm_setzero_ps();
207 fix1 = _mm_setzero_ps();
208 fiy1 = _mm_setzero_ps();
209 fiz1 = _mm_setzero_ps();
210 fix2 = _mm_setzero_ps();
211 fiy2 = _mm_setzero_ps();
212 fiz2 = _mm_setzero_ps();
213 fix3 = _mm_setzero_ps();
214 fiy3 = _mm_setzero_ps();
215 fiz3 = _mm_setzero_ps();
216
217 /* Reset potential sums */
218 velecsum = _mm_setzero_ps();
219 vvdwsum = _mm_setzero_ps();
220
221 /* Start inner kernel loop */
222 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
223 {
224
225 /* Get j neighbor index, and coordinate index */
226 jnrA = jjnr[jidx];
227 jnrB = jjnr[jidx+1];
228 jnrC = jjnr[jidx+2];
229 jnrD = jjnr[jidx+3];
230 j_coord_offsetA = DIM*jnrA;
231 j_coord_offsetB = DIM*jnrB;
232 j_coord_offsetC = DIM*jnrC;
233 j_coord_offsetD = DIM*jnrD;
234
235 /* load j atom coordinates */
236 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
237 x+j_coord_offsetC,x+j_coord_offsetD,
238 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
239 &jy2,&jz2,&jx3,&jy3,&jz3);
240
241 /* Calculate displacement vector */
242 dx00 = _mm_sub_ps(ix0,jx0);
243 dy00 = _mm_sub_ps(iy0,jy0);
244 dz00 = _mm_sub_ps(iz0,jz0);
245 dx11 = _mm_sub_ps(ix1,jx1);
246 dy11 = _mm_sub_ps(iy1,jy1);
247 dz11 = _mm_sub_ps(iz1,jz1);
248 dx12 = _mm_sub_ps(ix1,jx2);
249 dy12 = _mm_sub_ps(iy1,jy2);
250 dz12 = _mm_sub_ps(iz1,jz2);
251 dx13 = _mm_sub_ps(ix1,jx3);
252 dy13 = _mm_sub_ps(iy1,jy3);
253 dz13 = _mm_sub_ps(iz1,jz3);
254 dx21 = _mm_sub_ps(ix2,jx1);
255 dy21 = _mm_sub_ps(iy2,jy1);
256 dz21 = _mm_sub_ps(iz2,jz1);
257 dx22 = _mm_sub_ps(ix2,jx2);
258 dy22 = _mm_sub_ps(iy2,jy2);
259 dz22 = _mm_sub_ps(iz2,jz2);
260 dx23 = _mm_sub_ps(ix2,jx3);
261 dy23 = _mm_sub_ps(iy2,jy3);
262 dz23 = _mm_sub_ps(iz2,jz3);
263 dx31 = _mm_sub_ps(ix3,jx1);
264 dy31 = _mm_sub_ps(iy3,jy1);
265 dz31 = _mm_sub_ps(iz3,jz1);
266 dx32 = _mm_sub_ps(ix3,jx2);
267 dy32 = _mm_sub_ps(iy3,jy2);
268 dz32 = _mm_sub_ps(iz3,jz2);
269 dx33 = _mm_sub_ps(ix3,jx3);
270 dy33 = _mm_sub_ps(iy3,jy3);
271 dz33 = _mm_sub_ps(iz3,jz3);
272
273 /* Calculate squared distance and things based on it */
274 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
275 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
276 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
277 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
278 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
279 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
280 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
281 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
282 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
283 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
284
285 rinv11 = sse2_invsqrt_f(rsq11);
286 rinv12 = sse2_invsqrt_f(rsq12);
287 rinv13 = sse2_invsqrt_f(rsq13);
288 rinv21 = sse2_invsqrt_f(rsq21);
289 rinv22 = sse2_invsqrt_f(rsq22);
290 rinv23 = sse2_invsqrt_f(rsq23);
291 rinv31 = sse2_invsqrt_f(rsq31);
292 rinv32 = sse2_invsqrt_f(rsq32);
293 rinv33 = sse2_invsqrt_f(rsq33);
294
295 rinvsq00 = sse2_inv_f(rsq00);
296 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
297 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
298 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
299 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
300 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
301 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
302 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
303 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
304 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
305
306 fjx0 = _mm_setzero_ps();
307 fjy0 = _mm_setzero_ps();
308 fjz0 = _mm_setzero_ps();
309 fjx1 = _mm_setzero_ps();
310 fjy1 = _mm_setzero_ps();
311 fjz1 = _mm_setzero_ps();
312 fjx2 = _mm_setzero_ps();
313 fjy2 = _mm_setzero_ps();
314 fjz2 = _mm_setzero_ps();
315 fjx3 = _mm_setzero_ps();
316 fjy3 = _mm_setzero_ps();
317 fjz3 = _mm_setzero_ps();
318
319 /**************************
320 * CALCULATE INTERACTIONS *
321 **************************/
322
323 if (gmx_mm_any_lt(rsq00,rcutoff2))
324 {
325
326 /* LENNARD-JONES DISPERSION/REPULSION */
327
328 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
329 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
330 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
331 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
332 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
333 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
334
335 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
336
337 /* Update potential sum for this i atom from the interaction with this j atom. */
338 vvdw = _mm_and_ps(vvdw,cutoff_mask);
339 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
340
341 fscal = fvdw;
342
343 fscal = _mm_and_ps(fscal,cutoff_mask);
344
345 /* Calculate temporary vectorial force */
346 tx = _mm_mul_ps(fscal,dx00);
347 ty = _mm_mul_ps(fscal,dy00);
348 tz = _mm_mul_ps(fscal,dz00);
349
350 /* Update vectorial force */
351 fix0 = _mm_add_ps(fix0,tx);
352 fiy0 = _mm_add_ps(fiy0,ty);
353 fiz0 = _mm_add_ps(fiz0,tz);
354
355 fjx0 = _mm_add_ps(fjx0,tx);
356 fjy0 = _mm_add_ps(fjy0,ty);
357 fjz0 = _mm_add_ps(fjz0,tz);
358
359 }
360
361 /**************************
362 * CALCULATE INTERACTIONS *
363 **************************/
364
365 if (gmx_mm_any_lt(rsq11,rcutoff2))
366 {
367
368 /* REACTION-FIELD ELECTROSTATICS */
369 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
370 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
371
372 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
373
374 /* Update potential sum for this i atom from the interaction with this j atom. */
375 velec = _mm_and_ps(velec,cutoff_mask);
376 velecsum = _mm_add_ps(velecsum,velec);
377
378 fscal = felec;
379
380 fscal = _mm_and_ps(fscal,cutoff_mask);
381
382 /* Calculate temporary vectorial force */
383 tx = _mm_mul_ps(fscal,dx11);
384 ty = _mm_mul_ps(fscal,dy11);
385 tz = _mm_mul_ps(fscal,dz11);
386
387 /* Update vectorial force */
388 fix1 = _mm_add_ps(fix1,tx);
389 fiy1 = _mm_add_ps(fiy1,ty);
390 fiz1 = _mm_add_ps(fiz1,tz);
391
392 fjx1 = _mm_add_ps(fjx1,tx);
393 fjy1 = _mm_add_ps(fjy1,ty);
394 fjz1 = _mm_add_ps(fjz1,tz);
395
396 }
397
398 /**************************
399 * CALCULATE INTERACTIONS *
400 **************************/
401
402 if (gmx_mm_any_lt(rsq12,rcutoff2))
403 {
404
405 /* REACTION-FIELD ELECTROSTATICS */
406 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
407 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
408
409 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
410
411 /* Update potential sum for this i atom from the interaction with this j atom. */
412 velec = _mm_and_ps(velec,cutoff_mask);
413 velecsum = _mm_add_ps(velecsum,velec);
414
415 fscal = felec;
416
417 fscal = _mm_and_ps(fscal,cutoff_mask);
418
419 /* Calculate temporary vectorial force */
420 tx = _mm_mul_ps(fscal,dx12);
421 ty = _mm_mul_ps(fscal,dy12);
422 tz = _mm_mul_ps(fscal,dz12);
423
424 /* Update vectorial force */
425 fix1 = _mm_add_ps(fix1,tx);
426 fiy1 = _mm_add_ps(fiy1,ty);
427 fiz1 = _mm_add_ps(fiz1,tz);
428
429 fjx2 = _mm_add_ps(fjx2,tx);
430 fjy2 = _mm_add_ps(fjy2,ty);
431 fjz2 = _mm_add_ps(fjz2,tz);
432
433 }
434
435 /**************************
436 * CALCULATE INTERACTIONS *
437 **************************/
438
439 if (gmx_mm_any_lt(rsq13,rcutoff2))
440 {
441
442 /* REACTION-FIELD ELECTROSTATICS */
443 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
444 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
445
446 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
447
448 /* Update potential sum for this i atom from the interaction with this j atom. */
449 velec = _mm_and_ps(velec,cutoff_mask);
450 velecsum = _mm_add_ps(velecsum,velec);
451
452 fscal = felec;
453
454 fscal = _mm_and_ps(fscal,cutoff_mask);
455
456 /* Calculate temporary vectorial force */
457 tx = _mm_mul_ps(fscal,dx13);
458 ty = _mm_mul_ps(fscal,dy13);
459 tz = _mm_mul_ps(fscal,dz13);
460
461 /* Update vectorial force */
462 fix1 = _mm_add_ps(fix1,tx);
463 fiy1 = _mm_add_ps(fiy1,ty);
464 fiz1 = _mm_add_ps(fiz1,tz);
465
466 fjx3 = _mm_add_ps(fjx3,tx);
467 fjy3 = _mm_add_ps(fjy3,ty);
468 fjz3 = _mm_add_ps(fjz3,tz);
469
470 }
471
472 /**************************
473 * CALCULATE INTERACTIONS *
474 **************************/
475
476 if (gmx_mm_any_lt(rsq21,rcutoff2))
477 {
478
479 /* REACTION-FIELD ELECTROSTATICS */
480 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
481 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
482
483 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
484
485 /* Update potential sum for this i atom from the interaction with this j atom. */
486 velec = _mm_and_ps(velec,cutoff_mask);
487 velecsum = _mm_add_ps(velecsum,velec);
488
489 fscal = felec;
490
491 fscal = _mm_and_ps(fscal,cutoff_mask);
492
493 /* Calculate temporary vectorial force */
494 tx = _mm_mul_ps(fscal,dx21);
495 ty = _mm_mul_ps(fscal,dy21);
496 tz = _mm_mul_ps(fscal,dz21);
497
498 /* Update vectorial force */
499 fix2 = _mm_add_ps(fix2,tx);
500 fiy2 = _mm_add_ps(fiy2,ty);
501 fiz2 = _mm_add_ps(fiz2,tz);
502
503 fjx1 = _mm_add_ps(fjx1,tx);
504 fjy1 = _mm_add_ps(fjy1,ty);
505 fjz1 = _mm_add_ps(fjz1,tz);
506
507 }
508
509 /**************************
510 * CALCULATE INTERACTIONS *
511 **************************/
512
513 if (gmx_mm_any_lt(rsq22,rcutoff2))
514 {
515
516 /* REACTION-FIELD ELECTROSTATICS */
517 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
518 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
519
520 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
521
522 /* Update potential sum for this i atom from the interaction with this j atom. */
523 velec = _mm_and_ps(velec,cutoff_mask);
524 velecsum = _mm_add_ps(velecsum,velec);
525
526 fscal = felec;
527
528 fscal = _mm_and_ps(fscal,cutoff_mask);
529
530 /* Calculate temporary vectorial force */
531 tx = _mm_mul_ps(fscal,dx22);
532 ty = _mm_mul_ps(fscal,dy22);
533 tz = _mm_mul_ps(fscal,dz22);
534
535 /* Update vectorial force */
536 fix2 = _mm_add_ps(fix2,tx);
537 fiy2 = _mm_add_ps(fiy2,ty);
538 fiz2 = _mm_add_ps(fiz2,tz);
539
540 fjx2 = _mm_add_ps(fjx2,tx);
541 fjy2 = _mm_add_ps(fjy2,ty);
542 fjz2 = _mm_add_ps(fjz2,tz);
543
544 }
545
546 /**************************
547 * CALCULATE INTERACTIONS *
548 **************************/
549
550 if (gmx_mm_any_lt(rsq23,rcutoff2))
551 {
552
553 /* REACTION-FIELD ELECTROSTATICS */
554 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
555 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
556
557 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
558
559 /* Update potential sum for this i atom from the interaction with this j atom. */
560 velec = _mm_and_ps(velec,cutoff_mask);
561 velecsum = _mm_add_ps(velecsum,velec);
562
563 fscal = felec;
564
565 fscal = _mm_and_ps(fscal,cutoff_mask);
566
567 /* Calculate temporary vectorial force */
568 tx = _mm_mul_ps(fscal,dx23);
569 ty = _mm_mul_ps(fscal,dy23);
570 tz = _mm_mul_ps(fscal,dz23);
571
572 /* Update vectorial force */
573 fix2 = _mm_add_ps(fix2,tx);
574 fiy2 = _mm_add_ps(fiy2,ty);
575 fiz2 = _mm_add_ps(fiz2,tz);
576
577 fjx3 = _mm_add_ps(fjx3,tx);
578 fjy3 = _mm_add_ps(fjy3,ty);
579 fjz3 = _mm_add_ps(fjz3,tz);
580
581 }
582
583 /**************************
584 * CALCULATE INTERACTIONS *
585 **************************/
586
587 if (gmx_mm_any_lt(rsq31,rcutoff2))
588 {
589
590 /* REACTION-FIELD ELECTROSTATICS */
591 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
592 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
593
594 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
595
596 /* Update potential sum for this i atom from the interaction with this j atom. */
597 velec = _mm_and_ps(velec,cutoff_mask);
598 velecsum = _mm_add_ps(velecsum,velec);
599
600 fscal = felec;
601
602 fscal = _mm_and_ps(fscal,cutoff_mask);
603
604 /* Calculate temporary vectorial force */
605 tx = _mm_mul_ps(fscal,dx31);
606 ty = _mm_mul_ps(fscal,dy31);
607 tz = _mm_mul_ps(fscal,dz31);
608
609 /* Update vectorial force */
610 fix3 = _mm_add_ps(fix3,tx);
611 fiy3 = _mm_add_ps(fiy3,ty);
612 fiz3 = _mm_add_ps(fiz3,tz);
613
614 fjx1 = _mm_add_ps(fjx1,tx);
615 fjy1 = _mm_add_ps(fjy1,ty);
616 fjz1 = _mm_add_ps(fjz1,tz);
617
618 }
619
620 /**************************
621 * CALCULATE INTERACTIONS *
622 **************************/
623
624 if (gmx_mm_any_lt(rsq32,rcutoff2))
625 {
626
627 /* REACTION-FIELD ELECTROSTATICS */
628 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
629 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
630
631 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
632
633 /* Update potential sum for this i atom from the interaction with this j atom. */
634 velec = _mm_and_ps(velec,cutoff_mask);
635 velecsum = _mm_add_ps(velecsum,velec);
636
637 fscal = felec;
638
639 fscal = _mm_and_ps(fscal,cutoff_mask);
640
641 /* Calculate temporary vectorial force */
642 tx = _mm_mul_ps(fscal,dx32);
643 ty = _mm_mul_ps(fscal,dy32);
644 tz = _mm_mul_ps(fscal,dz32);
645
646 /* Update vectorial force */
647 fix3 = _mm_add_ps(fix3,tx);
648 fiy3 = _mm_add_ps(fiy3,ty);
649 fiz3 = _mm_add_ps(fiz3,tz);
650
651 fjx2 = _mm_add_ps(fjx2,tx);
652 fjy2 = _mm_add_ps(fjy2,ty);
653 fjz2 = _mm_add_ps(fjz2,tz);
654
655 }
656
657 /**************************
658 * CALCULATE INTERACTIONS *
659 **************************/
660
661 if (gmx_mm_any_lt(rsq33,rcutoff2))
662 {
663
664 /* REACTION-FIELD ELECTROSTATICS */
665 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
666 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
667
668 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
669
670 /* Update potential sum for this i atom from the interaction with this j atom. */
671 velec = _mm_and_ps(velec,cutoff_mask);
672 velecsum = _mm_add_ps(velecsum,velec);
673
674 fscal = felec;
675
676 fscal = _mm_and_ps(fscal,cutoff_mask);
677
678 /* Calculate temporary vectorial force */
679 tx = _mm_mul_ps(fscal,dx33);
680 ty = _mm_mul_ps(fscal,dy33);
681 tz = _mm_mul_ps(fscal,dz33);
682
683 /* Update vectorial force */
684 fix3 = _mm_add_ps(fix3,tx);
685 fiy3 = _mm_add_ps(fiy3,ty);
686 fiz3 = _mm_add_ps(fiz3,tz);
687
688 fjx3 = _mm_add_ps(fjx3,tx);
689 fjy3 = _mm_add_ps(fjy3,ty);
690 fjz3 = _mm_add_ps(fjz3,tz);
691
692 }
693
694 fjptrA = f+j_coord_offsetA;
695 fjptrB = f+j_coord_offsetB;
696 fjptrC = f+j_coord_offsetC;
697 fjptrD = f+j_coord_offsetD;
698
699 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
700 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
701 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
702
703 /* Inner loop uses 368 flops */
704 }
705
706 if(jidx<j_index_end)
707 {
708
709 /* Get j neighbor index, and coordinate index */
710 jnrlistA = jjnr[jidx];
711 jnrlistB = jjnr[jidx+1];
712 jnrlistC = jjnr[jidx+2];
713 jnrlistD = jjnr[jidx+3];
714 /* Sign of each element will be negative for non-real atoms.
715 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
716 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
717 */
718 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
719 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
720 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
721 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
722 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
723 j_coord_offsetA = DIM*jnrA;
724 j_coord_offsetB = DIM*jnrB;
725 j_coord_offsetC = DIM*jnrC;
726 j_coord_offsetD = DIM*jnrD;
727
728 /* load j atom coordinates */
729 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
730 x+j_coord_offsetC,x+j_coord_offsetD,
731 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
732 &jy2,&jz2,&jx3,&jy3,&jz3);
733
734 /* Calculate displacement vector */
735 dx00 = _mm_sub_ps(ix0,jx0);
736 dy00 = _mm_sub_ps(iy0,jy0);
737 dz00 = _mm_sub_ps(iz0,jz0);
738 dx11 = _mm_sub_ps(ix1,jx1);
739 dy11 = _mm_sub_ps(iy1,jy1);
740 dz11 = _mm_sub_ps(iz1,jz1);
741 dx12 = _mm_sub_ps(ix1,jx2);
742 dy12 = _mm_sub_ps(iy1,jy2);
743 dz12 = _mm_sub_ps(iz1,jz2);
744 dx13 = _mm_sub_ps(ix1,jx3);
745 dy13 = _mm_sub_ps(iy1,jy3);
746 dz13 = _mm_sub_ps(iz1,jz3);
747 dx21 = _mm_sub_ps(ix2,jx1);
748 dy21 = _mm_sub_ps(iy2,jy1);
749 dz21 = _mm_sub_ps(iz2,jz1);
750 dx22 = _mm_sub_ps(ix2,jx2);
751 dy22 = _mm_sub_ps(iy2,jy2);
752 dz22 = _mm_sub_ps(iz2,jz2);
753 dx23 = _mm_sub_ps(ix2,jx3);
754 dy23 = _mm_sub_ps(iy2,jy3);
755 dz23 = _mm_sub_ps(iz2,jz3);
756 dx31 = _mm_sub_ps(ix3,jx1);
757 dy31 = _mm_sub_ps(iy3,jy1);
758 dz31 = _mm_sub_ps(iz3,jz1);
759 dx32 = _mm_sub_ps(ix3,jx2);
760 dy32 = _mm_sub_ps(iy3,jy2);
761 dz32 = _mm_sub_ps(iz3,jz2);
762 dx33 = _mm_sub_ps(ix3,jx3);
763 dy33 = _mm_sub_ps(iy3,jy3);
764 dz33 = _mm_sub_ps(iz3,jz3);
765
766 /* Calculate squared distance and things based on it */
767 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
768 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
769 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
770 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
771 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
772 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
773 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
774 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
775 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
776 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
777
778 rinv11 = sse2_invsqrt_f(rsq11);
779 rinv12 = sse2_invsqrt_f(rsq12);
780 rinv13 = sse2_invsqrt_f(rsq13);
781 rinv21 = sse2_invsqrt_f(rsq21);
782 rinv22 = sse2_invsqrt_f(rsq22);
783 rinv23 = sse2_invsqrt_f(rsq23);
784 rinv31 = sse2_invsqrt_f(rsq31);
785 rinv32 = sse2_invsqrt_f(rsq32);
786 rinv33 = sse2_invsqrt_f(rsq33);
787
788 rinvsq00 = sse2_inv_f(rsq00);
789 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
790 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
791 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
792 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
793 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
794 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
795 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
796 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
797 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
798
799 fjx0 = _mm_setzero_ps();
800 fjy0 = _mm_setzero_ps();
801 fjz0 = _mm_setzero_ps();
802 fjx1 = _mm_setzero_ps();
803 fjy1 = _mm_setzero_ps();
804 fjz1 = _mm_setzero_ps();
805 fjx2 = _mm_setzero_ps();
806 fjy2 = _mm_setzero_ps();
807 fjz2 = _mm_setzero_ps();
808 fjx3 = _mm_setzero_ps();
809 fjy3 = _mm_setzero_ps();
810 fjz3 = _mm_setzero_ps();
811
812 /**************************
813 * CALCULATE INTERACTIONS *
814 **************************/
815
816 if (gmx_mm_any_lt(rsq00,rcutoff2))
817 {
818
819 /* LENNARD-JONES DISPERSION/REPULSION */
820
821 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
822 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
823 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
824 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
825 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
826 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
827
828 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
829
830 /* Update potential sum for this i atom from the interaction with this j atom. */
831 vvdw = _mm_and_ps(vvdw,cutoff_mask);
832 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
833 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
834
835 fscal = fvdw;
836
837 fscal = _mm_and_ps(fscal,cutoff_mask);
838
839 fscal = _mm_andnot_ps(dummy_mask,fscal);
840
841 /* Calculate temporary vectorial force */
842 tx = _mm_mul_ps(fscal,dx00);
843 ty = _mm_mul_ps(fscal,dy00);
844 tz = _mm_mul_ps(fscal,dz00);
845
846 /* Update vectorial force */
847 fix0 = _mm_add_ps(fix0,tx);
848 fiy0 = _mm_add_ps(fiy0,ty);
849 fiz0 = _mm_add_ps(fiz0,tz);
850
851 fjx0 = _mm_add_ps(fjx0,tx);
852 fjy0 = _mm_add_ps(fjy0,ty);
853 fjz0 = _mm_add_ps(fjz0,tz);
854
855 }
856
857 /**************************
858 * CALCULATE INTERACTIONS *
859 **************************/
860
861 if (gmx_mm_any_lt(rsq11,rcutoff2))
862 {
863
864 /* REACTION-FIELD ELECTROSTATICS */
865 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
866 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
867
868 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
869
870 /* Update potential sum for this i atom from the interaction with this j atom. */
871 velec = _mm_and_ps(velec,cutoff_mask);
872 velec = _mm_andnot_ps(dummy_mask,velec);
873 velecsum = _mm_add_ps(velecsum,velec);
874
875 fscal = felec;
876
877 fscal = _mm_and_ps(fscal,cutoff_mask);
878
879 fscal = _mm_andnot_ps(dummy_mask,fscal);
880
881 /* Calculate temporary vectorial force */
882 tx = _mm_mul_ps(fscal,dx11);
883 ty = _mm_mul_ps(fscal,dy11);
884 tz = _mm_mul_ps(fscal,dz11);
885
886 /* Update vectorial force */
887 fix1 = _mm_add_ps(fix1,tx);
888 fiy1 = _mm_add_ps(fiy1,ty);
889 fiz1 = _mm_add_ps(fiz1,tz);
890
891 fjx1 = _mm_add_ps(fjx1,tx);
892 fjy1 = _mm_add_ps(fjy1,ty);
893 fjz1 = _mm_add_ps(fjz1,tz);
894
895 }
896
897 /**************************
898 * CALCULATE INTERACTIONS *
899 **************************/
900
901 if (gmx_mm_any_lt(rsq12,rcutoff2))
902 {
903
904 /* REACTION-FIELD ELECTROSTATICS */
905 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
906 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
907
908 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
909
910 /* Update potential sum for this i atom from the interaction with this j atom. */
911 velec = _mm_and_ps(velec,cutoff_mask);
912 velec = _mm_andnot_ps(dummy_mask,velec);
913 velecsum = _mm_add_ps(velecsum,velec);
914
915 fscal = felec;
916
917 fscal = _mm_and_ps(fscal,cutoff_mask);
918
919 fscal = _mm_andnot_ps(dummy_mask,fscal);
920
921 /* Calculate temporary vectorial force */
922 tx = _mm_mul_ps(fscal,dx12);
923 ty = _mm_mul_ps(fscal,dy12);
924 tz = _mm_mul_ps(fscal,dz12);
925
926 /* Update vectorial force */
927 fix1 = _mm_add_ps(fix1,tx);
928 fiy1 = _mm_add_ps(fiy1,ty);
929 fiz1 = _mm_add_ps(fiz1,tz);
930
931 fjx2 = _mm_add_ps(fjx2,tx);
932 fjy2 = _mm_add_ps(fjy2,ty);
933 fjz2 = _mm_add_ps(fjz2,tz);
934
935 }
936
937 /**************************
938 * CALCULATE INTERACTIONS *
939 **************************/
940
941 if (gmx_mm_any_lt(rsq13,rcutoff2))
942 {
943
944 /* REACTION-FIELD ELECTROSTATICS */
945 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
946 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
947
948 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
949
950 /* Update potential sum for this i atom from the interaction with this j atom. */
951 velec = _mm_and_ps(velec,cutoff_mask);
952 velec = _mm_andnot_ps(dummy_mask,velec);
953 velecsum = _mm_add_ps(velecsum,velec);
954
955 fscal = felec;
956
957 fscal = _mm_and_ps(fscal,cutoff_mask);
958
959 fscal = _mm_andnot_ps(dummy_mask,fscal);
960
961 /* Calculate temporary vectorial force */
962 tx = _mm_mul_ps(fscal,dx13);
963 ty = _mm_mul_ps(fscal,dy13);
964 tz = _mm_mul_ps(fscal,dz13);
965
966 /* Update vectorial force */
967 fix1 = _mm_add_ps(fix1,tx);
968 fiy1 = _mm_add_ps(fiy1,ty);
969 fiz1 = _mm_add_ps(fiz1,tz);
970
971 fjx3 = _mm_add_ps(fjx3,tx);
972 fjy3 = _mm_add_ps(fjy3,ty);
973 fjz3 = _mm_add_ps(fjz3,tz);
974
975 }
976
977 /**************************
978 * CALCULATE INTERACTIONS *
979 **************************/
980
981 if (gmx_mm_any_lt(rsq21,rcutoff2))
982 {
983
984 /* REACTION-FIELD ELECTROSTATICS */
985 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
986 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
987
988 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
989
990 /* Update potential sum for this i atom from the interaction with this j atom. */
991 velec = _mm_and_ps(velec,cutoff_mask);
992 velec = _mm_andnot_ps(dummy_mask,velec);
993 velecsum = _mm_add_ps(velecsum,velec);
994
995 fscal = felec;
996
997 fscal = _mm_and_ps(fscal,cutoff_mask);
998
999 fscal = _mm_andnot_ps(dummy_mask,fscal);
1000
1001 /* Calculate temporary vectorial force */
1002 tx = _mm_mul_ps(fscal,dx21);
1003 ty = _mm_mul_ps(fscal,dy21);
1004 tz = _mm_mul_ps(fscal,dz21);
1005
1006 /* Update vectorial force */
1007 fix2 = _mm_add_ps(fix2,tx);
1008 fiy2 = _mm_add_ps(fiy2,ty);
1009 fiz2 = _mm_add_ps(fiz2,tz);
1010
1011 fjx1 = _mm_add_ps(fjx1,tx);
1012 fjy1 = _mm_add_ps(fjy1,ty);
1013 fjz1 = _mm_add_ps(fjz1,tz);
1014
1015 }
1016
1017 /**************************
1018 * CALCULATE INTERACTIONS *
1019 **************************/
1020
1021 if (gmx_mm_any_lt(rsq22,rcutoff2))
1022 {
1023
1024 /* REACTION-FIELD ELECTROSTATICS */
1025 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
1026 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1027
1028 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1029
1030 /* Update potential sum for this i atom from the interaction with this j atom. */
1031 velec = _mm_and_ps(velec,cutoff_mask);
1032 velec = _mm_andnot_ps(dummy_mask,velec);
1033 velecsum = _mm_add_ps(velecsum,velec);
1034
1035 fscal = felec;
1036
1037 fscal = _mm_and_ps(fscal,cutoff_mask);
1038
1039 fscal = _mm_andnot_ps(dummy_mask,fscal);
1040
1041 /* Calculate temporary vectorial force */
1042 tx = _mm_mul_ps(fscal,dx22);
1043 ty = _mm_mul_ps(fscal,dy22);
1044 tz = _mm_mul_ps(fscal,dz22);
1045
1046 /* Update vectorial force */
1047 fix2 = _mm_add_ps(fix2,tx);
1048 fiy2 = _mm_add_ps(fiy2,ty);
1049 fiz2 = _mm_add_ps(fiz2,tz);
1050
1051 fjx2 = _mm_add_ps(fjx2,tx);
1052 fjy2 = _mm_add_ps(fjy2,ty);
1053 fjz2 = _mm_add_ps(fjz2,tz);
1054
1055 }
1056
1057 /**************************
1058 * CALCULATE INTERACTIONS *
1059 **************************/
1060
1061 if (gmx_mm_any_lt(rsq23,rcutoff2))
1062 {
1063
1064 /* REACTION-FIELD ELECTROSTATICS */
1065 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
1066 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1067
1068 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1069
1070 /* Update potential sum for this i atom from the interaction with this j atom. */
1071 velec = _mm_and_ps(velec,cutoff_mask);
1072 velec = _mm_andnot_ps(dummy_mask,velec);
1073 velecsum = _mm_add_ps(velecsum,velec);
1074
1075 fscal = felec;
1076
1077 fscal = _mm_and_ps(fscal,cutoff_mask);
1078
1079 fscal = _mm_andnot_ps(dummy_mask,fscal);
1080
1081 /* Calculate temporary vectorial force */
1082 tx = _mm_mul_ps(fscal,dx23);
1083 ty = _mm_mul_ps(fscal,dy23);
1084 tz = _mm_mul_ps(fscal,dz23);
1085
1086 /* Update vectorial force */
1087 fix2 = _mm_add_ps(fix2,tx);
1088 fiy2 = _mm_add_ps(fiy2,ty);
1089 fiz2 = _mm_add_ps(fiz2,tz);
1090
1091 fjx3 = _mm_add_ps(fjx3,tx);
1092 fjy3 = _mm_add_ps(fjy3,ty);
1093 fjz3 = _mm_add_ps(fjz3,tz);
1094
1095 }
1096
1097 /**************************
1098 * CALCULATE INTERACTIONS *
1099 **************************/
1100
1101 if (gmx_mm_any_lt(rsq31,rcutoff2))
1102 {
1103
1104 /* REACTION-FIELD ELECTROSTATICS */
1105 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
1106 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1107
1108 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1109
1110 /* Update potential sum for this i atom from the interaction with this j atom. */
1111 velec = _mm_and_ps(velec,cutoff_mask);
1112 velec = _mm_andnot_ps(dummy_mask,velec);
1113 velecsum = _mm_add_ps(velecsum,velec);
1114
1115 fscal = felec;
1116
1117 fscal = _mm_and_ps(fscal,cutoff_mask);
1118
1119 fscal = _mm_andnot_ps(dummy_mask,fscal);
1120
1121 /* Calculate temporary vectorial force */
1122 tx = _mm_mul_ps(fscal,dx31);
1123 ty = _mm_mul_ps(fscal,dy31);
1124 tz = _mm_mul_ps(fscal,dz31);
1125
1126 /* Update vectorial force */
1127 fix3 = _mm_add_ps(fix3,tx);
1128 fiy3 = _mm_add_ps(fiy3,ty);
1129 fiz3 = _mm_add_ps(fiz3,tz);
1130
1131 fjx1 = _mm_add_ps(fjx1,tx);
1132 fjy1 = _mm_add_ps(fjy1,ty);
1133 fjz1 = _mm_add_ps(fjz1,tz);
1134
1135 }
1136
1137 /**************************
1138 * CALCULATE INTERACTIONS *
1139 **************************/
1140
1141 if (gmx_mm_any_lt(rsq32,rcutoff2))
1142 {
1143
1144 /* REACTION-FIELD ELECTROSTATICS */
1145 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
1146 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1147
1148 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1149
1150 /* Update potential sum for this i atom from the interaction with this j atom. */
1151 velec = _mm_and_ps(velec,cutoff_mask);
1152 velec = _mm_andnot_ps(dummy_mask,velec);
1153 velecsum = _mm_add_ps(velecsum,velec);
1154
1155 fscal = felec;
1156
1157 fscal = _mm_and_ps(fscal,cutoff_mask);
1158
1159 fscal = _mm_andnot_ps(dummy_mask,fscal);
1160
1161 /* Calculate temporary vectorial force */
1162 tx = _mm_mul_ps(fscal,dx32);
1163 ty = _mm_mul_ps(fscal,dy32);
1164 tz = _mm_mul_ps(fscal,dz32);
1165
1166 /* Update vectorial force */
1167 fix3 = _mm_add_ps(fix3,tx);
1168 fiy3 = _mm_add_ps(fiy3,ty);
1169 fiz3 = _mm_add_ps(fiz3,tz);
1170
1171 fjx2 = _mm_add_ps(fjx2,tx);
1172 fjy2 = _mm_add_ps(fjy2,ty);
1173 fjz2 = _mm_add_ps(fjz2,tz);
1174
1175 }
1176
1177 /**************************
1178 * CALCULATE INTERACTIONS *
1179 **************************/
1180
1181 if (gmx_mm_any_lt(rsq33,rcutoff2))
1182 {
1183
1184 /* REACTION-FIELD ELECTROSTATICS */
1185 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
1186 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1187
1188 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1189
1190 /* Update potential sum for this i atom from the interaction with this j atom. */
1191 velec = _mm_and_ps(velec,cutoff_mask);
1192 velec = _mm_andnot_ps(dummy_mask,velec);
1193 velecsum = _mm_add_ps(velecsum,velec);
1194
1195 fscal = felec;
1196
1197 fscal = _mm_and_ps(fscal,cutoff_mask);
1198
1199 fscal = _mm_andnot_ps(dummy_mask,fscal);
1200
1201 /* Calculate temporary vectorial force */
1202 tx = _mm_mul_ps(fscal,dx33);
1203 ty = _mm_mul_ps(fscal,dy33);
1204 tz = _mm_mul_ps(fscal,dz33);
1205
1206 /* Update vectorial force */
1207 fix3 = _mm_add_ps(fix3,tx);
1208 fiy3 = _mm_add_ps(fiy3,ty);
1209 fiz3 = _mm_add_ps(fiz3,tz);
1210
1211 fjx3 = _mm_add_ps(fjx3,tx);
1212 fjy3 = _mm_add_ps(fjy3,ty);
1213 fjz3 = _mm_add_ps(fjz3,tz);
1214
1215 }
1216
1217 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1218 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1219 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1220 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1221
1222 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1223 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1224 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1225
1226 /* Inner loop uses 368 flops */
1227 }
1228
1229 /* End of innermost loop */
1230
1231 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1232 f+i_coord_offset,fshift+i_shift_offset);
1233
1234 ggid = gid[iidx];
1235 /* Update potential energies */
1236 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1237 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1238
1239 /* Increment number of inner iterations */
1240 inneriter += j_index_end - j_index_start;
1241
1242 /* Outer loop uses 26 flops */
1243 }
1244
1245 /* Increment number of outer iterations */
1246 outeriter += nri;
1247
1248 /* Update outer/inner flops */
1249
1250 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*368);
1251 }
1252 /*
1253 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_sse2_single
1254 * Electrostatics interaction: ReactionField
1255 * VdW interaction: LennardJones
1256 * Geometry: Water4-Water4
1257 * Calculate force/pot: Force
1258 */
1259 void
1260 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_sse2_single
1261 (t_nblist * gmx_restrict nlist,
1262 rvec * gmx_restrict xx,
1263 rvec * gmx_restrict ff,
1264 struct t_forcerec * gmx_restrict fr,
1265 t_mdatoms * gmx_restrict mdatoms,
1266 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1267 t_nrnb * gmx_restrict nrnb)
1268 {
1269 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1270 * just 0 for non-waters.
1271 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1272 * jnr indices corresponding to data put in the four positions in the SIMD register.
1273 */
1274 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1275 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1276 int jnrA,jnrB,jnrC,jnrD;
1277 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1278 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1279 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1280 real rcutoff_scalar;
1281 real *shiftvec,*fshift,*x,*f;
1282 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1283 real scratch[4*DIM];
1284 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1285 int vdwioffset0;
1286 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1287 int vdwioffset1;
1288 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1289 int vdwioffset2;
1290 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1291 int vdwioffset3;
1292 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1293 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1294 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1295 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1296 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1297 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1298 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1299 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1300 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1301 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1302 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1303 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1304 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1305 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1306 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1307 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1308 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1309 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1310 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1311 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1312 real *charge;
1313 int nvdwtype;
1314 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1315 int *vdwtype;
1316 real *vdwparam;
1317 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1318 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1319 __m128 dummy_mask,cutoff_mask;
1320 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1321 __m128 one = _mm_set1_ps(1.0);
1322 __m128 two = _mm_set1_ps(2.0);
1323 x = xx[0];
1324 f = ff[0];
1325
1326 nri = nlist->nri;
1327 iinr = nlist->iinr;
1328 jindex = nlist->jindex;
1329 jjnr = nlist->jjnr;
1330 shiftidx = nlist->shift;
1331 gid = nlist->gid;
1332 shiftvec = fr->shift_vec[0];
1333 fshift = fr->fshift[0];
1334 facel = _mm_set1_ps(fr->ic->epsfac);
1335 charge = mdatoms->chargeA;
1336 krf = _mm_set1_ps(fr->ic->k_rf);
1337 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1338 crf = _mm_set1_ps(fr->ic->c_rf);
1339 nvdwtype = fr->ntype;
1340 vdwparam = fr->nbfp;
1341 vdwtype = mdatoms->typeA;
1342
1343 /* Setup water-specific parameters */
1344 inr = nlist->iinr[0];
1345 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1346 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1347 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1348 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1349
1350 jq1 = _mm_set1_ps(charge[inr+1]);
1351 jq2 = _mm_set1_ps(charge[inr+2]);
1352 jq3 = _mm_set1_ps(charge[inr+3]);
1353 vdwjidx0A = 2*vdwtype[inr+0];
1354 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1355 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1356 qq11 = _mm_mul_ps(iq1,jq1);
1357 qq12 = _mm_mul_ps(iq1,jq2);
1358 qq13 = _mm_mul_ps(iq1,jq3);
1359 qq21 = _mm_mul_ps(iq2,jq1);
1360 qq22 = _mm_mul_ps(iq2,jq2);
1361 qq23 = _mm_mul_ps(iq2,jq3);
1362 qq31 = _mm_mul_ps(iq3,jq1);
1363 qq32 = _mm_mul_ps(iq3,jq2);
1364 qq33 = _mm_mul_ps(iq3,jq3);
1365
1366 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1367 rcutoff_scalar = fr->ic->rcoulomb;
1368 rcutoff = _mm_set1_ps(rcutoff_scalar);
1369 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1370
1371 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
1372 rvdw = _mm_set1_ps(fr->ic->rvdw);
1373
1374 /* Avoid stupid compiler warnings */
1375 jnrA = jnrB = jnrC = jnrD = 0;
1376 j_coord_offsetA = 0;
1377 j_coord_offsetB = 0;
1378 j_coord_offsetC = 0;
1379 j_coord_offsetD = 0;
1380
1381 outeriter = 0;
1382 inneriter = 0;
1383
1384 for(iidx=0;iidx<4*DIM;iidx++)
1385 {
1386 scratch[iidx] = 0.0;
1387 }
1388
1389 /* Start outer loop over neighborlists */
1390 for(iidx=0; iidx<nri; iidx++)
1391 {
1392 /* Load shift vector for this list */
1393 i_shift_offset = DIM*shiftidx[iidx];
1394
1395 /* Load limits for loop over neighbors */
1396 j_index_start = jindex[iidx];
1397 j_index_end = jindex[iidx+1];
1398
1399 /* Get outer coordinate index */
1400 inr = iinr[iidx];
1401 i_coord_offset = DIM*inr;
1402
1403 /* Load i particle coords and add shift vector */
1404 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1405 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1406
1407 fix0 = _mm_setzero_ps();
1408 fiy0 = _mm_setzero_ps();
1409 fiz0 = _mm_setzero_ps();
1410 fix1 = _mm_setzero_ps();
1411 fiy1 = _mm_setzero_ps();
1412 fiz1 = _mm_setzero_ps();
1413 fix2 = _mm_setzero_ps();
1414 fiy2 = _mm_setzero_ps();
1415 fiz2 = _mm_setzero_ps();
1416 fix3 = _mm_setzero_ps();
1417 fiy3 = _mm_setzero_ps();
1418 fiz3 = _mm_setzero_ps();
1419
1420 /* Start inner kernel loop */
1421 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1422 {
1423
1424 /* Get j neighbor index, and coordinate index */
1425 jnrA = jjnr[jidx];
1426 jnrB = jjnr[jidx+1];
1427 jnrC = jjnr[jidx+2];
1428 jnrD = jjnr[jidx+3];
1429 j_coord_offsetA = DIM*jnrA;
1430 j_coord_offsetB = DIM*jnrB;
1431 j_coord_offsetC = DIM*jnrC;
1432 j_coord_offsetD = DIM*jnrD;
1433
1434 /* load j atom coordinates */
1435 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1436 x+j_coord_offsetC,x+j_coord_offsetD,
1437 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1438 &jy2,&jz2,&jx3,&jy3,&jz3);
1439
1440 /* Calculate displacement vector */
1441 dx00 = _mm_sub_ps(ix0,jx0);
1442 dy00 = _mm_sub_ps(iy0,jy0);
1443 dz00 = _mm_sub_ps(iz0,jz0);
1444 dx11 = _mm_sub_ps(ix1,jx1);
1445 dy11 = _mm_sub_ps(iy1,jy1);
1446 dz11 = _mm_sub_ps(iz1,jz1);
1447 dx12 = _mm_sub_ps(ix1,jx2);
1448 dy12 = _mm_sub_ps(iy1,jy2);
1449 dz12 = _mm_sub_ps(iz1,jz2);
1450 dx13 = _mm_sub_ps(ix1,jx3);
1451 dy13 = _mm_sub_ps(iy1,jy3);
1452 dz13 = _mm_sub_ps(iz1,jz3);
1453 dx21 = _mm_sub_ps(ix2,jx1);
1454 dy21 = _mm_sub_ps(iy2,jy1);
1455 dz21 = _mm_sub_ps(iz2,jz1);
1456 dx22 = _mm_sub_ps(ix2,jx2);
1457 dy22 = _mm_sub_ps(iy2,jy2);
1458 dz22 = _mm_sub_ps(iz2,jz2);
1459 dx23 = _mm_sub_ps(ix2,jx3);
1460 dy23 = _mm_sub_ps(iy2,jy3);
1461 dz23 = _mm_sub_ps(iz2,jz3);
1462 dx31 = _mm_sub_ps(ix3,jx1);
1463 dy31 = _mm_sub_ps(iy3,jy1);
1464 dz31 = _mm_sub_ps(iz3,jz1);
1465 dx32 = _mm_sub_ps(ix3,jx2);
1466 dy32 = _mm_sub_ps(iy3,jy2);
1467 dz32 = _mm_sub_ps(iz3,jz2);
1468 dx33 = _mm_sub_ps(ix3,jx3);
1469 dy33 = _mm_sub_ps(iy3,jy3);
1470 dz33 = _mm_sub_ps(iz3,jz3);
1471
1472 /* Calculate squared distance and things based on it */
1473 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1474 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1475 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1476 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1477 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1478 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1479 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1480 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1481 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1482 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1483
1484 rinv11 = sse2_invsqrt_f(rsq11);
1485 rinv12 = sse2_invsqrt_f(rsq12);
1486 rinv13 = sse2_invsqrt_f(rsq13);
1487 rinv21 = sse2_invsqrt_f(rsq21);
1488 rinv22 = sse2_invsqrt_f(rsq22);
1489 rinv23 = sse2_invsqrt_f(rsq23);
1490 rinv31 = sse2_invsqrt_f(rsq31);
1491 rinv32 = sse2_invsqrt_f(rsq32);
1492 rinv33 = sse2_invsqrt_f(rsq33);
1493
1494 rinvsq00 = sse2_inv_f(rsq00);
1495 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1496 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1497 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1498 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1499 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1500 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1501 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1502 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1503 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1504
1505 fjx0 = _mm_setzero_ps();
1506 fjy0 = _mm_setzero_ps();
1507 fjz0 = _mm_setzero_ps();
1508 fjx1 = _mm_setzero_ps();
1509 fjy1 = _mm_setzero_ps();
1510 fjz1 = _mm_setzero_ps();
1511 fjx2 = _mm_setzero_ps();
1512 fjy2 = _mm_setzero_ps();
1513 fjz2 = _mm_setzero_ps();
1514 fjx3 = _mm_setzero_ps();
1515 fjy3 = _mm_setzero_ps();
1516 fjz3 = _mm_setzero_ps();
1517
1518 /**************************
1519 * CALCULATE INTERACTIONS *
1520 **************************/
1521
1522 if (gmx_mm_any_lt(rsq00,rcutoff2))
1523 {
1524
1525 /* LENNARD-JONES DISPERSION/REPULSION */
1526
1527 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1528 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1529
1530 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1531
1532 fscal = fvdw;
1533
1534 fscal = _mm_and_ps(fscal,cutoff_mask);
1535
1536 /* Calculate temporary vectorial force */
1537 tx = _mm_mul_ps(fscal,dx00);
1538 ty = _mm_mul_ps(fscal,dy00);
1539 tz = _mm_mul_ps(fscal,dz00);
1540
1541 /* Update vectorial force */
1542 fix0 = _mm_add_ps(fix0,tx);
1543 fiy0 = _mm_add_ps(fiy0,ty);
1544 fiz0 = _mm_add_ps(fiz0,tz);
1545
1546 fjx0 = _mm_add_ps(fjx0,tx);
1547 fjy0 = _mm_add_ps(fjy0,ty);
1548 fjz0 = _mm_add_ps(fjz0,tz);
1549
1550 }
1551
1552 /**************************
1553 * CALCULATE INTERACTIONS *
1554 **************************/
1555
1556 if (gmx_mm_any_lt(rsq11,rcutoff2))
1557 {
1558
1559 /* REACTION-FIELD ELECTROSTATICS */
1560 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1561
1562 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1563
1564 fscal = felec;
1565
1566 fscal = _mm_and_ps(fscal,cutoff_mask);
1567
1568 /* Calculate temporary vectorial force */
1569 tx = _mm_mul_ps(fscal,dx11);
1570 ty = _mm_mul_ps(fscal,dy11);
1571 tz = _mm_mul_ps(fscal,dz11);
1572
1573 /* Update vectorial force */
1574 fix1 = _mm_add_ps(fix1,tx);
1575 fiy1 = _mm_add_ps(fiy1,ty);
1576 fiz1 = _mm_add_ps(fiz1,tz);
1577
1578 fjx1 = _mm_add_ps(fjx1,tx);
1579 fjy1 = _mm_add_ps(fjy1,ty);
1580 fjz1 = _mm_add_ps(fjz1,tz);
1581
1582 }
1583
1584 /**************************
1585 * CALCULATE INTERACTIONS *
1586 **************************/
1587
1588 if (gmx_mm_any_lt(rsq12,rcutoff2))
1589 {
1590
1591 /* REACTION-FIELD ELECTROSTATICS */
1592 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1593
1594 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1595
1596 fscal = felec;
1597
1598 fscal = _mm_and_ps(fscal,cutoff_mask);
1599
1600 /* Calculate temporary vectorial force */
1601 tx = _mm_mul_ps(fscal,dx12);
1602 ty = _mm_mul_ps(fscal,dy12);
1603 tz = _mm_mul_ps(fscal,dz12);
1604
1605 /* Update vectorial force */
1606 fix1 = _mm_add_ps(fix1,tx);
1607 fiy1 = _mm_add_ps(fiy1,ty);
1608 fiz1 = _mm_add_ps(fiz1,tz);
1609
1610 fjx2 = _mm_add_ps(fjx2,tx);
1611 fjy2 = _mm_add_ps(fjy2,ty);
1612 fjz2 = _mm_add_ps(fjz2,tz);
1613
1614 }
1615
1616 /**************************
1617 * CALCULATE INTERACTIONS *
1618 **************************/
1619
1620 if (gmx_mm_any_lt(rsq13,rcutoff2))
1621 {
1622
1623 /* REACTION-FIELD ELECTROSTATICS */
1624 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1625
1626 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1627
1628 fscal = felec;
1629
1630 fscal = _mm_and_ps(fscal,cutoff_mask);
1631
1632 /* Calculate temporary vectorial force */
1633 tx = _mm_mul_ps(fscal,dx13);
1634 ty = _mm_mul_ps(fscal,dy13);
1635 tz = _mm_mul_ps(fscal,dz13);
1636
1637 /* Update vectorial force */
1638 fix1 = _mm_add_ps(fix1,tx);
1639 fiy1 = _mm_add_ps(fiy1,ty);
1640 fiz1 = _mm_add_ps(fiz1,tz);
1641
1642 fjx3 = _mm_add_ps(fjx3,tx);
1643 fjy3 = _mm_add_ps(fjy3,ty);
1644 fjz3 = _mm_add_ps(fjz3,tz);
1645
1646 }
1647
1648 /**************************
1649 * CALCULATE INTERACTIONS *
1650 **************************/
1651
1652 if (gmx_mm_any_lt(rsq21,rcutoff2))
1653 {
1654
1655 /* REACTION-FIELD ELECTROSTATICS */
1656 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1657
1658 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1659
1660 fscal = felec;
1661
1662 fscal = _mm_and_ps(fscal,cutoff_mask);
1663
1664 /* Calculate temporary vectorial force */
1665 tx = _mm_mul_ps(fscal,dx21);
1666 ty = _mm_mul_ps(fscal,dy21);
1667 tz = _mm_mul_ps(fscal,dz21);
1668
1669 /* Update vectorial force */
1670 fix2 = _mm_add_ps(fix2,tx);
1671 fiy2 = _mm_add_ps(fiy2,ty);
1672 fiz2 = _mm_add_ps(fiz2,tz);
1673
1674 fjx1 = _mm_add_ps(fjx1,tx);
1675 fjy1 = _mm_add_ps(fjy1,ty);
1676 fjz1 = _mm_add_ps(fjz1,tz);
1677
1678 }
1679
1680 /**************************
1681 * CALCULATE INTERACTIONS *
1682 **************************/
1683
1684 if (gmx_mm_any_lt(rsq22,rcutoff2))
1685 {
1686
1687 /* REACTION-FIELD ELECTROSTATICS */
1688 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1689
1690 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1691
1692 fscal = felec;
1693
1694 fscal = _mm_and_ps(fscal,cutoff_mask);
1695
1696 /* Calculate temporary vectorial force */
1697 tx = _mm_mul_ps(fscal,dx22);
1698 ty = _mm_mul_ps(fscal,dy22);
1699 tz = _mm_mul_ps(fscal,dz22);
1700
1701 /* Update vectorial force */
1702 fix2 = _mm_add_ps(fix2,tx);
1703 fiy2 = _mm_add_ps(fiy2,ty);
1704 fiz2 = _mm_add_ps(fiz2,tz);
1705
1706 fjx2 = _mm_add_ps(fjx2,tx);
1707 fjy2 = _mm_add_ps(fjy2,ty);
1708 fjz2 = _mm_add_ps(fjz2,tz);
1709
1710 }
1711
1712 /**************************
1713 * CALCULATE INTERACTIONS *
1714 **************************/
1715
1716 if (gmx_mm_any_lt(rsq23,rcutoff2))
1717 {
1718
1719 /* REACTION-FIELD ELECTROSTATICS */
1720 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1721
1722 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1723
1724 fscal = felec;
1725
1726 fscal = _mm_and_ps(fscal,cutoff_mask);
1727
1728 /* Calculate temporary vectorial force */
1729 tx = _mm_mul_ps(fscal,dx23);
1730 ty = _mm_mul_ps(fscal,dy23);
1731 tz = _mm_mul_ps(fscal,dz23);
1732
1733 /* Update vectorial force */
1734 fix2 = _mm_add_ps(fix2,tx);
1735 fiy2 = _mm_add_ps(fiy2,ty);
1736 fiz2 = _mm_add_ps(fiz2,tz);
1737
1738 fjx3 = _mm_add_ps(fjx3,tx);
1739 fjy3 = _mm_add_ps(fjy3,ty);
1740 fjz3 = _mm_add_ps(fjz3,tz);
1741
1742 }
1743
1744 /**************************
1745 * CALCULATE INTERACTIONS *
1746 **************************/
1747
1748 if (gmx_mm_any_lt(rsq31,rcutoff2))
1749 {
1750
1751 /* REACTION-FIELD ELECTROSTATICS */
1752 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1753
1754 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1755
1756 fscal = felec;
1757
1758 fscal = _mm_and_ps(fscal,cutoff_mask);
1759
1760 /* Calculate temporary vectorial force */
1761 tx = _mm_mul_ps(fscal,dx31);
1762 ty = _mm_mul_ps(fscal,dy31);
1763 tz = _mm_mul_ps(fscal,dz31);
1764
1765 /* Update vectorial force */
1766 fix3 = _mm_add_ps(fix3,tx);
1767 fiy3 = _mm_add_ps(fiy3,ty);
1768 fiz3 = _mm_add_ps(fiz3,tz);
1769
1770 fjx1 = _mm_add_ps(fjx1,tx);
1771 fjy1 = _mm_add_ps(fjy1,ty);
1772 fjz1 = _mm_add_ps(fjz1,tz);
1773
1774 }
1775
1776 /**************************
1777 * CALCULATE INTERACTIONS *
1778 **************************/
1779
1780 if (gmx_mm_any_lt(rsq32,rcutoff2))
1781 {
1782
1783 /* REACTION-FIELD ELECTROSTATICS */
1784 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1785
1786 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1787
1788 fscal = felec;
1789
1790 fscal = _mm_and_ps(fscal,cutoff_mask);
1791
1792 /* Calculate temporary vectorial force */
1793 tx = _mm_mul_ps(fscal,dx32);
1794 ty = _mm_mul_ps(fscal,dy32);
1795 tz = _mm_mul_ps(fscal,dz32);
1796
1797 /* Update vectorial force */
1798 fix3 = _mm_add_ps(fix3,tx);
1799 fiy3 = _mm_add_ps(fiy3,ty);
1800 fiz3 = _mm_add_ps(fiz3,tz);
1801
1802 fjx2 = _mm_add_ps(fjx2,tx);
1803 fjy2 = _mm_add_ps(fjy2,ty);
1804 fjz2 = _mm_add_ps(fjz2,tz);
1805
1806 }
1807
1808 /**************************
1809 * CALCULATE INTERACTIONS *
1810 **************************/
1811
1812 if (gmx_mm_any_lt(rsq33,rcutoff2))
1813 {
1814
1815 /* REACTION-FIELD ELECTROSTATICS */
1816 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1817
1818 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1819
1820 fscal = felec;
1821
1822 fscal = _mm_and_ps(fscal,cutoff_mask);
1823
1824 /* Calculate temporary vectorial force */
1825 tx = _mm_mul_ps(fscal,dx33);
1826 ty = _mm_mul_ps(fscal,dy33);
1827 tz = _mm_mul_ps(fscal,dz33);
1828
1829 /* Update vectorial force */
1830 fix3 = _mm_add_ps(fix3,tx);
1831 fiy3 = _mm_add_ps(fiy3,ty);
1832 fiz3 = _mm_add_ps(fiz3,tz);
1833
1834 fjx3 = _mm_add_ps(fjx3,tx);
1835 fjy3 = _mm_add_ps(fjy3,ty);
1836 fjz3 = _mm_add_ps(fjz3,tz);
1837
1838 }
1839
1840 fjptrA = f+j_coord_offsetA;
1841 fjptrB = f+j_coord_offsetB;
1842 fjptrC = f+j_coord_offsetC;
1843 fjptrD = f+j_coord_offsetD;
1844
1845 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1846 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1847 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1848
1849 /* Inner loop uses 303 flops */
1850 }
1851
1852 if(jidx<j_index_end)
1853 {
1854
1855 /* Get j neighbor index, and coordinate index */
1856 jnrlistA = jjnr[jidx];
1857 jnrlistB = jjnr[jidx+1];
1858 jnrlistC = jjnr[jidx+2];
1859 jnrlistD = jjnr[jidx+3];
1860 /* Sign of each element will be negative for non-real atoms.
1861 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1862 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1863 */
1864 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1865 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1866 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1867 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1868 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1869 j_coord_offsetA = DIM*jnrA;
1870 j_coord_offsetB = DIM*jnrB;
1871 j_coord_offsetC = DIM*jnrC;
1872 j_coord_offsetD = DIM*jnrD;
1873
1874 /* load j atom coordinates */
1875 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1876 x+j_coord_offsetC,x+j_coord_offsetD,
1877 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1878 &jy2,&jz2,&jx3,&jy3,&jz3);
1879
1880 /* Calculate displacement vector */
1881 dx00 = _mm_sub_ps(ix0,jx0);
1882 dy00 = _mm_sub_ps(iy0,jy0);
1883 dz00 = _mm_sub_ps(iz0,jz0);
1884 dx11 = _mm_sub_ps(ix1,jx1);
1885 dy11 = _mm_sub_ps(iy1,jy1);
1886 dz11 = _mm_sub_ps(iz1,jz1);
1887 dx12 = _mm_sub_ps(ix1,jx2);
1888 dy12 = _mm_sub_ps(iy1,jy2);
1889 dz12 = _mm_sub_ps(iz1,jz2);
1890 dx13 = _mm_sub_ps(ix1,jx3);
1891 dy13 = _mm_sub_ps(iy1,jy3);
1892 dz13 = _mm_sub_ps(iz1,jz3);
1893 dx21 = _mm_sub_ps(ix2,jx1);
1894 dy21 = _mm_sub_ps(iy2,jy1);
1895 dz21 = _mm_sub_ps(iz2,jz1);
1896 dx22 = _mm_sub_ps(ix2,jx2);
1897 dy22 = _mm_sub_ps(iy2,jy2);
1898 dz22 = _mm_sub_ps(iz2,jz2);
1899 dx23 = _mm_sub_ps(ix2,jx3);
1900 dy23 = _mm_sub_ps(iy2,jy3);
1901 dz23 = _mm_sub_ps(iz2,jz3);
1902 dx31 = _mm_sub_ps(ix3,jx1);
1903 dy31 = _mm_sub_ps(iy3,jy1);
1904 dz31 = _mm_sub_ps(iz3,jz1);
1905 dx32 = _mm_sub_ps(ix3,jx2);
1906 dy32 = _mm_sub_ps(iy3,jy2);
1907 dz32 = _mm_sub_ps(iz3,jz2);
1908 dx33 = _mm_sub_ps(ix3,jx3);
1909 dy33 = _mm_sub_ps(iy3,jy3);
1910 dz33 = _mm_sub_ps(iz3,jz3);
1911
1912 /* Calculate squared distance and things based on it */
1913 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1914 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1915 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1916 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1917 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1918 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1919 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1920 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1921 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1922 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1923
1924 rinv11 = sse2_invsqrt_f(rsq11);
1925 rinv12 = sse2_invsqrt_f(rsq12);
1926 rinv13 = sse2_invsqrt_f(rsq13);
1927 rinv21 = sse2_invsqrt_f(rsq21);
1928 rinv22 = sse2_invsqrt_f(rsq22);
1929 rinv23 = sse2_invsqrt_f(rsq23);
1930 rinv31 = sse2_invsqrt_f(rsq31);
1931 rinv32 = sse2_invsqrt_f(rsq32);
1932 rinv33 = sse2_invsqrt_f(rsq33);
1933
1934 rinvsq00 = sse2_inv_f(rsq00);
1935 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1936 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1937 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1938 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1939 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1940 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1941 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1942 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1943 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1944
1945 fjx0 = _mm_setzero_ps();
1946 fjy0 = _mm_setzero_ps();
1947 fjz0 = _mm_setzero_ps();
1948 fjx1 = _mm_setzero_ps();
1949 fjy1 = _mm_setzero_ps();
1950 fjz1 = _mm_setzero_ps();
1951 fjx2 = _mm_setzero_ps();
1952 fjy2 = _mm_setzero_ps();
1953 fjz2 = _mm_setzero_ps();
1954 fjx3 = _mm_setzero_ps();
1955 fjy3 = _mm_setzero_ps();
1956 fjz3 = _mm_setzero_ps();
1957
1958 /**************************
1959 * CALCULATE INTERACTIONS *
1960 **************************/
1961
1962 if (gmx_mm_any_lt(rsq00,rcutoff2))
1963 {
1964
1965 /* LENNARD-JONES DISPERSION/REPULSION */
1966
1967 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1968 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1969
1970 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1971
1972 fscal = fvdw;
1973
1974 fscal = _mm_and_ps(fscal,cutoff_mask);
1975
1976 fscal = _mm_andnot_ps(dummy_mask,fscal);
1977
1978 /* Calculate temporary vectorial force */
1979 tx = _mm_mul_ps(fscal,dx00);
1980 ty = _mm_mul_ps(fscal,dy00);
1981 tz = _mm_mul_ps(fscal,dz00);
1982
1983 /* Update vectorial force */
1984 fix0 = _mm_add_ps(fix0,tx);
1985 fiy0 = _mm_add_ps(fiy0,ty);
1986 fiz0 = _mm_add_ps(fiz0,tz);
1987
1988 fjx0 = _mm_add_ps(fjx0,tx);
1989 fjy0 = _mm_add_ps(fjy0,ty);
1990 fjz0 = _mm_add_ps(fjz0,tz);
1991
1992 }
1993
1994 /**************************
1995 * CALCULATE INTERACTIONS *
1996 **************************/
1997
1998 if (gmx_mm_any_lt(rsq11,rcutoff2))
1999 {
2000
2001 /* REACTION-FIELD ELECTROSTATICS */
2002 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
2003
2004 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2005
2006 fscal = felec;
2007
2008 fscal = _mm_and_ps(fscal,cutoff_mask);
2009
2010 fscal = _mm_andnot_ps(dummy_mask,fscal);
2011
2012 /* Calculate temporary vectorial force */
2013 tx = _mm_mul_ps(fscal,dx11);
2014 ty = _mm_mul_ps(fscal,dy11);
2015 tz = _mm_mul_ps(fscal,dz11);
2016
2017 /* Update vectorial force */
2018 fix1 = _mm_add_ps(fix1,tx);
2019 fiy1 = _mm_add_ps(fiy1,ty);
2020 fiz1 = _mm_add_ps(fiz1,tz);
2021
2022 fjx1 = _mm_add_ps(fjx1,tx);
2023 fjy1 = _mm_add_ps(fjy1,ty);
2024 fjz1 = _mm_add_ps(fjz1,tz);
2025
2026 }
2027
2028 /**************************
2029 * CALCULATE INTERACTIONS *
2030 **************************/
2031
2032 if (gmx_mm_any_lt(rsq12,rcutoff2))
2033 {
2034
2035 /* REACTION-FIELD ELECTROSTATICS */
2036 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
2037
2038 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2039
2040 fscal = felec;
2041
2042 fscal = _mm_and_ps(fscal,cutoff_mask);
2043
2044 fscal = _mm_andnot_ps(dummy_mask,fscal);
2045
2046 /* Calculate temporary vectorial force */
2047 tx = _mm_mul_ps(fscal,dx12);
2048 ty = _mm_mul_ps(fscal,dy12);
2049 tz = _mm_mul_ps(fscal,dz12);
2050
2051 /* Update vectorial force */
2052 fix1 = _mm_add_ps(fix1,tx);
2053 fiy1 = _mm_add_ps(fiy1,ty);
2054 fiz1 = _mm_add_ps(fiz1,tz);
2055
2056 fjx2 = _mm_add_ps(fjx2,tx);
2057 fjy2 = _mm_add_ps(fjy2,ty);
2058 fjz2 = _mm_add_ps(fjz2,tz);
2059
2060 }
2061
2062 /**************************
2063 * CALCULATE INTERACTIONS *
2064 **************************/
2065
2066 if (gmx_mm_any_lt(rsq13,rcutoff2))
2067 {
2068
2069 /* REACTION-FIELD ELECTROSTATICS */
2070 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
2071
2072 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
2073
2074 fscal = felec;
2075
2076 fscal = _mm_and_ps(fscal,cutoff_mask);
2077
2078 fscal = _mm_andnot_ps(dummy_mask,fscal);
2079
2080 /* Calculate temporary vectorial force */
2081 tx = _mm_mul_ps(fscal,dx13);
2082 ty = _mm_mul_ps(fscal,dy13);
2083 tz = _mm_mul_ps(fscal,dz13);
2084
2085 /* Update vectorial force */
2086 fix1 = _mm_add_ps(fix1,tx);
2087 fiy1 = _mm_add_ps(fiy1,ty);
2088 fiz1 = _mm_add_ps(fiz1,tz);
2089
2090 fjx3 = _mm_add_ps(fjx3,tx);
2091 fjy3 = _mm_add_ps(fjy3,ty);
2092 fjz3 = _mm_add_ps(fjz3,tz);
2093
2094 }
2095
2096 /**************************
2097 * CALCULATE INTERACTIONS *
2098 **************************/
2099
2100 if (gmx_mm_any_lt(rsq21,rcutoff2))
2101 {
2102
2103 /* REACTION-FIELD ELECTROSTATICS */
2104 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
2105
2106 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2107
2108 fscal = felec;
2109
2110 fscal = _mm_and_ps(fscal,cutoff_mask);
2111
2112 fscal = _mm_andnot_ps(dummy_mask,fscal);
2113
2114 /* Calculate temporary vectorial force */
2115 tx = _mm_mul_ps(fscal,dx21);
2116 ty = _mm_mul_ps(fscal,dy21);
2117 tz = _mm_mul_ps(fscal,dz21);
2118
2119 /* Update vectorial force */
2120 fix2 = _mm_add_ps(fix2,tx);
2121 fiy2 = _mm_add_ps(fiy2,ty);
2122 fiz2 = _mm_add_ps(fiz2,tz);
2123
2124 fjx1 = _mm_add_ps(fjx1,tx);
2125 fjy1 = _mm_add_ps(fjy1,ty);
2126 fjz1 = _mm_add_ps(fjz1,tz);
2127
2128 }
2129
2130 /**************************
2131 * CALCULATE INTERACTIONS *
2132 **************************/
2133
2134 if (gmx_mm_any_lt(rsq22,rcutoff2))
2135 {
2136
2137 /* REACTION-FIELD ELECTROSTATICS */
2138 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
2139
2140 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2141
2142 fscal = felec;
2143
2144 fscal = _mm_and_ps(fscal,cutoff_mask);
2145
2146 fscal = _mm_andnot_ps(dummy_mask,fscal);
2147
2148 /* Calculate temporary vectorial force */
2149 tx = _mm_mul_ps(fscal,dx22);
2150 ty = _mm_mul_ps(fscal,dy22);
2151 tz = _mm_mul_ps(fscal,dz22);
2152
2153 /* Update vectorial force */
2154 fix2 = _mm_add_ps(fix2,tx);
2155 fiy2 = _mm_add_ps(fiy2,ty);
2156 fiz2 = _mm_add_ps(fiz2,tz);
2157
2158 fjx2 = _mm_add_ps(fjx2,tx);
2159 fjy2 = _mm_add_ps(fjy2,ty);
2160 fjz2 = _mm_add_ps(fjz2,tz);
2161
2162 }
2163
2164 /**************************
2165 * CALCULATE INTERACTIONS *
2166 **************************/
2167
2168 if (gmx_mm_any_lt(rsq23,rcutoff2))
2169 {
2170
2171 /* REACTION-FIELD ELECTROSTATICS */
2172 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
2173
2174 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2175
2176 fscal = felec;
2177
2178 fscal = _mm_and_ps(fscal,cutoff_mask);
2179
2180 fscal = _mm_andnot_ps(dummy_mask,fscal);
2181
2182 /* Calculate temporary vectorial force */
2183 tx = _mm_mul_ps(fscal,dx23);
2184 ty = _mm_mul_ps(fscal,dy23);
2185 tz = _mm_mul_ps(fscal,dz23);
2186
2187 /* Update vectorial force */
2188 fix2 = _mm_add_ps(fix2,tx);
2189 fiy2 = _mm_add_ps(fiy2,ty);
2190 fiz2 = _mm_add_ps(fiz2,tz);
2191
2192 fjx3 = _mm_add_ps(fjx3,tx);
2193 fjy3 = _mm_add_ps(fjy3,ty);
2194 fjz3 = _mm_add_ps(fjz3,tz);
2195
2196 }
2197
2198 /**************************
2199 * CALCULATE INTERACTIONS *
2200 **************************/
2201
2202 if (gmx_mm_any_lt(rsq31,rcutoff2))
2203 {
2204
2205 /* REACTION-FIELD ELECTROSTATICS */
2206 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
2207
2208 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2209
2210 fscal = felec;
2211
2212 fscal = _mm_and_ps(fscal,cutoff_mask);
2213
2214 fscal = _mm_andnot_ps(dummy_mask,fscal);
2215
2216 /* Calculate temporary vectorial force */
2217 tx = _mm_mul_ps(fscal,dx31);
2218 ty = _mm_mul_ps(fscal,dy31);
2219 tz = _mm_mul_ps(fscal,dz31);
2220
2221 /* Update vectorial force */
2222 fix3 = _mm_add_ps(fix3,tx);
2223 fiy3 = _mm_add_ps(fiy3,ty);
2224 fiz3 = _mm_add_ps(fiz3,tz);
2225
2226 fjx1 = _mm_add_ps(fjx1,tx);
2227 fjy1 = _mm_add_ps(fjy1,ty);
2228 fjz1 = _mm_add_ps(fjz1,tz);
2229
2230 }
2231
2232 /**************************
2233 * CALCULATE INTERACTIONS *
2234 **************************/
2235
2236 if (gmx_mm_any_lt(rsq32,rcutoff2))
2237 {
2238
2239 /* REACTION-FIELD ELECTROSTATICS */
2240 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
2241
2242 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2243
2244 fscal = felec;
2245
2246 fscal = _mm_and_ps(fscal,cutoff_mask);
2247
2248 fscal = _mm_andnot_ps(dummy_mask,fscal);
2249
2250 /* Calculate temporary vectorial force */
2251 tx = _mm_mul_ps(fscal,dx32);
2252 ty = _mm_mul_ps(fscal,dy32);
2253 tz = _mm_mul_ps(fscal,dz32);
2254
2255 /* Update vectorial force */
2256 fix3 = _mm_add_ps(fix3,tx);
2257 fiy3 = _mm_add_ps(fiy3,ty);
2258 fiz3 = _mm_add_ps(fiz3,tz);
2259
2260 fjx2 = _mm_add_ps(fjx2,tx);
2261 fjy2 = _mm_add_ps(fjy2,ty);
2262 fjz2 = _mm_add_ps(fjz2,tz);
2263
2264 }
2265
2266 /**************************
2267 * CALCULATE INTERACTIONS *
2268 **************************/
2269
2270 if (gmx_mm_any_lt(rsq33,rcutoff2))
2271 {
2272
2273 /* REACTION-FIELD ELECTROSTATICS */
2274 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
2275
2276 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2277
2278 fscal = felec;
2279
2280 fscal = _mm_and_ps(fscal,cutoff_mask);
2281
2282 fscal = _mm_andnot_ps(dummy_mask,fscal);
2283
2284 /* Calculate temporary vectorial force */
2285 tx = _mm_mul_ps(fscal,dx33);
2286 ty = _mm_mul_ps(fscal,dy33);
2287 tz = _mm_mul_ps(fscal,dz33);
2288
2289 /* Update vectorial force */
2290 fix3 = _mm_add_ps(fix3,tx);
2291 fiy3 = _mm_add_ps(fiy3,ty);
2292 fiz3 = _mm_add_ps(fiz3,tz);
2293
2294 fjx3 = _mm_add_ps(fjx3,tx);
2295 fjy3 = _mm_add_ps(fjy3,ty);
2296 fjz3 = _mm_add_ps(fjz3,tz);
2297
2298 }
2299
2300 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2301 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2302 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2303 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2304
2305 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2306 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2307 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2308
2309 /* Inner loop uses 303 flops */
2310 }
2311
2312 /* End of innermost loop */
2313
2314 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2315 f+i_coord_offset,fshift+i_shift_offset);
2316
2317 /* Increment number of inner iterations */
2318 inneriter += j_index_end - j_index_start;
2319
2320 /* Outer loop uses 24 flops */
2321 }
2322
2323 /* Increment number of outer iterations */
2324 outeriter += nri;
2325
2326 /* Update outer/inner flops */
2327
2328 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);
2329 }
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