2 * Note: this file was generated by the Gromacs sse4_1_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_sse4_1_single.h"
34 #include "kernelutil_x86_sse4_1_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW4W4_VF_sse4_1_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: None
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_VF_sse4_1_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 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
72 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
74 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
75 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
76 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
77 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
78 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
79 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
80 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
81 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
82 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
83 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
84 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
85 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
86 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
87 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
88 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
89 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
90 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
93 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
95 __m128 dummy_mask,cutoff_mask;
96 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
97 __m128 one = _mm_set1_ps(1.0);
98 __m128 two = _mm_set1_ps(2.0);
104 jindex = nlist->jindex;
106 shiftidx = nlist->shift;
108 shiftvec = fr->shift_vec[0];
109 fshift = fr->fshift[0];
110 facel = _mm_set1_ps(fr->epsfac);
111 charge = mdatoms->chargeA;
113 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
114 ewtab = fr->ic->tabq_coul_FDV0;
115 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
116 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
118 /* Setup water-specific parameters */
119 inr = nlist->iinr[0];
120 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
121 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
122 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
124 jq1 = _mm_set1_ps(charge[inr+1]);
125 jq2 = _mm_set1_ps(charge[inr+2]);
126 jq3 = _mm_set1_ps(charge[inr+3]);
127 qq11 = _mm_mul_ps(iq1,jq1);
128 qq12 = _mm_mul_ps(iq1,jq2);
129 qq13 = _mm_mul_ps(iq1,jq3);
130 qq21 = _mm_mul_ps(iq2,jq1);
131 qq22 = _mm_mul_ps(iq2,jq2);
132 qq23 = _mm_mul_ps(iq2,jq3);
133 qq31 = _mm_mul_ps(iq3,jq1);
134 qq32 = _mm_mul_ps(iq3,jq2);
135 qq33 = _mm_mul_ps(iq3,jq3);
137 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
138 rcutoff_scalar = fr->rcoulomb;
139 rcutoff = _mm_set1_ps(rcutoff_scalar);
140 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
142 /* Avoid stupid compiler warnings */
143 jnrA = jnrB = jnrC = jnrD = 0;
152 for(iidx=0;iidx<4*DIM;iidx++)
157 /* Start outer loop over neighborlists */
158 for(iidx=0; iidx<nri; iidx++)
160 /* Load shift vector for this list */
161 i_shift_offset = DIM*shiftidx[iidx];
163 /* Load limits for loop over neighbors */
164 j_index_start = jindex[iidx];
165 j_index_end = jindex[iidx+1];
167 /* Get outer coordinate index */
169 i_coord_offset = DIM*inr;
171 /* Load i particle coords and add shift vector */
172 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
173 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
175 fix1 = _mm_setzero_ps();
176 fiy1 = _mm_setzero_ps();
177 fiz1 = _mm_setzero_ps();
178 fix2 = _mm_setzero_ps();
179 fiy2 = _mm_setzero_ps();
180 fiz2 = _mm_setzero_ps();
181 fix3 = _mm_setzero_ps();
182 fiy3 = _mm_setzero_ps();
183 fiz3 = _mm_setzero_ps();
185 /* Reset potential sums */
186 velecsum = _mm_setzero_ps();
188 /* Start inner kernel loop */
189 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
192 /* Get j neighbor index, and coordinate index */
197 j_coord_offsetA = DIM*jnrA;
198 j_coord_offsetB = DIM*jnrB;
199 j_coord_offsetC = DIM*jnrC;
200 j_coord_offsetD = DIM*jnrD;
202 /* load j atom coordinates */
203 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
204 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
205 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
207 /* Calculate displacement vector */
208 dx11 = _mm_sub_ps(ix1,jx1);
209 dy11 = _mm_sub_ps(iy1,jy1);
210 dz11 = _mm_sub_ps(iz1,jz1);
211 dx12 = _mm_sub_ps(ix1,jx2);
212 dy12 = _mm_sub_ps(iy1,jy2);
213 dz12 = _mm_sub_ps(iz1,jz2);
214 dx13 = _mm_sub_ps(ix1,jx3);
215 dy13 = _mm_sub_ps(iy1,jy3);
216 dz13 = _mm_sub_ps(iz1,jz3);
217 dx21 = _mm_sub_ps(ix2,jx1);
218 dy21 = _mm_sub_ps(iy2,jy1);
219 dz21 = _mm_sub_ps(iz2,jz1);
220 dx22 = _mm_sub_ps(ix2,jx2);
221 dy22 = _mm_sub_ps(iy2,jy2);
222 dz22 = _mm_sub_ps(iz2,jz2);
223 dx23 = _mm_sub_ps(ix2,jx3);
224 dy23 = _mm_sub_ps(iy2,jy3);
225 dz23 = _mm_sub_ps(iz2,jz3);
226 dx31 = _mm_sub_ps(ix3,jx1);
227 dy31 = _mm_sub_ps(iy3,jy1);
228 dz31 = _mm_sub_ps(iz3,jz1);
229 dx32 = _mm_sub_ps(ix3,jx2);
230 dy32 = _mm_sub_ps(iy3,jy2);
231 dz32 = _mm_sub_ps(iz3,jz2);
232 dx33 = _mm_sub_ps(ix3,jx3);
233 dy33 = _mm_sub_ps(iy3,jy3);
234 dz33 = _mm_sub_ps(iz3,jz3);
236 /* Calculate squared distance and things based on it */
237 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
238 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
239 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
240 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
241 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
242 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
243 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
244 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
245 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
247 rinv11 = gmx_mm_invsqrt_ps(rsq11);
248 rinv12 = gmx_mm_invsqrt_ps(rsq12);
249 rinv13 = gmx_mm_invsqrt_ps(rsq13);
250 rinv21 = gmx_mm_invsqrt_ps(rsq21);
251 rinv22 = gmx_mm_invsqrt_ps(rsq22);
252 rinv23 = gmx_mm_invsqrt_ps(rsq23);
253 rinv31 = gmx_mm_invsqrt_ps(rsq31);
254 rinv32 = gmx_mm_invsqrt_ps(rsq32);
255 rinv33 = gmx_mm_invsqrt_ps(rsq33);
257 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
258 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
259 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
260 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
261 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
262 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
263 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
264 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
265 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
267 fjx1 = _mm_setzero_ps();
268 fjy1 = _mm_setzero_ps();
269 fjz1 = _mm_setzero_ps();
270 fjx2 = _mm_setzero_ps();
271 fjy2 = _mm_setzero_ps();
272 fjz2 = _mm_setzero_ps();
273 fjx3 = _mm_setzero_ps();
274 fjy3 = _mm_setzero_ps();
275 fjz3 = _mm_setzero_ps();
277 /**************************
278 * CALCULATE INTERACTIONS *
279 **************************/
281 if (gmx_mm_any_lt(rsq11,rcutoff2))
284 r11 = _mm_mul_ps(rsq11,rinv11);
286 /* EWALD ELECTROSTATICS */
288 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
289 ewrt = _mm_mul_ps(r11,ewtabscale);
290 ewitab = _mm_cvttps_epi32(ewrt);
291 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
292 ewitab = _mm_slli_epi32(ewitab,2);
293 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
294 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
295 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
296 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
297 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
298 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
299 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
300 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec));
301 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
303 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
305 /* Update potential sum for this i atom from the interaction with this j atom. */
306 velec = _mm_and_ps(velec,cutoff_mask);
307 velecsum = _mm_add_ps(velecsum,velec);
311 fscal = _mm_and_ps(fscal,cutoff_mask);
313 /* Calculate temporary vectorial force */
314 tx = _mm_mul_ps(fscal,dx11);
315 ty = _mm_mul_ps(fscal,dy11);
316 tz = _mm_mul_ps(fscal,dz11);
318 /* Update vectorial force */
319 fix1 = _mm_add_ps(fix1,tx);
320 fiy1 = _mm_add_ps(fiy1,ty);
321 fiz1 = _mm_add_ps(fiz1,tz);
323 fjx1 = _mm_add_ps(fjx1,tx);
324 fjy1 = _mm_add_ps(fjy1,ty);
325 fjz1 = _mm_add_ps(fjz1,tz);
329 /**************************
330 * CALCULATE INTERACTIONS *
331 **************************/
333 if (gmx_mm_any_lt(rsq12,rcutoff2))
336 r12 = _mm_mul_ps(rsq12,rinv12);
338 /* EWALD ELECTROSTATICS */
340 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
341 ewrt = _mm_mul_ps(r12,ewtabscale);
342 ewitab = _mm_cvttps_epi32(ewrt);
343 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
344 ewitab = _mm_slli_epi32(ewitab,2);
345 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
346 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
347 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
348 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
349 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
350 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
351 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
352 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec));
353 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
355 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
357 /* Update potential sum for this i atom from the interaction with this j atom. */
358 velec = _mm_and_ps(velec,cutoff_mask);
359 velecsum = _mm_add_ps(velecsum,velec);
363 fscal = _mm_and_ps(fscal,cutoff_mask);
365 /* Calculate temporary vectorial force */
366 tx = _mm_mul_ps(fscal,dx12);
367 ty = _mm_mul_ps(fscal,dy12);
368 tz = _mm_mul_ps(fscal,dz12);
370 /* Update vectorial force */
371 fix1 = _mm_add_ps(fix1,tx);
372 fiy1 = _mm_add_ps(fiy1,ty);
373 fiz1 = _mm_add_ps(fiz1,tz);
375 fjx2 = _mm_add_ps(fjx2,tx);
376 fjy2 = _mm_add_ps(fjy2,ty);
377 fjz2 = _mm_add_ps(fjz2,tz);
381 /**************************
382 * CALCULATE INTERACTIONS *
383 **************************/
385 if (gmx_mm_any_lt(rsq13,rcutoff2))
388 r13 = _mm_mul_ps(rsq13,rinv13);
390 /* EWALD ELECTROSTATICS */
392 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
393 ewrt = _mm_mul_ps(r13,ewtabscale);
394 ewitab = _mm_cvttps_epi32(ewrt);
395 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
396 ewitab = _mm_slli_epi32(ewitab,2);
397 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
398 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
399 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
400 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
401 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
402 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
403 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
404 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_sub_ps(rinv13,sh_ewald),velec));
405 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
407 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
409 /* Update potential sum for this i atom from the interaction with this j atom. */
410 velec = _mm_and_ps(velec,cutoff_mask);
411 velecsum = _mm_add_ps(velecsum,velec);
415 fscal = _mm_and_ps(fscal,cutoff_mask);
417 /* Calculate temporary vectorial force */
418 tx = _mm_mul_ps(fscal,dx13);
419 ty = _mm_mul_ps(fscal,dy13);
420 tz = _mm_mul_ps(fscal,dz13);
422 /* Update vectorial force */
423 fix1 = _mm_add_ps(fix1,tx);
424 fiy1 = _mm_add_ps(fiy1,ty);
425 fiz1 = _mm_add_ps(fiz1,tz);
427 fjx3 = _mm_add_ps(fjx3,tx);
428 fjy3 = _mm_add_ps(fjy3,ty);
429 fjz3 = _mm_add_ps(fjz3,tz);
433 /**************************
434 * CALCULATE INTERACTIONS *
435 **************************/
437 if (gmx_mm_any_lt(rsq21,rcutoff2))
440 r21 = _mm_mul_ps(rsq21,rinv21);
442 /* EWALD ELECTROSTATICS */
444 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
445 ewrt = _mm_mul_ps(r21,ewtabscale);
446 ewitab = _mm_cvttps_epi32(ewrt);
447 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
448 ewitab = _mm_slli_epi32(ewitab,2);
449 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
450 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
451 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
452 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
453 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
454 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
455 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
456 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec));
457 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
459 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
461 /* Update potential sum for this i atom from the interaction with this j atom. */
462 velec = _mm_and_ps(velec,cutoff_mask);
463 velecsum = _mm_add_ps(velecsum,velec);
467 fscal = _mm_and_ps(fscal,cutoff_mask);
469 /* Calculate temporary vectorial force */
470 tx = _mm_mul_ps(fscal,dx21);
471 ty = _mm_mul_ps(fscal,dy21);
472 tz = _mm_mul_ps(fscal,dz21);
474 /* Update vectorial force */
475 fix2 = _mm_add_ps(fix2,tx);
476 fiy2 = _mm_add_ps(fiy2,ty);
477 fiz2 = _mm_add_ps(fiz2,tz);
479 fjx1 = _mm_add_ps(fjx1,tx);
480 fjy1 = _mm_add_ps(fjy1,ty);
481 fjz1 = _mm_add_ps(fjz1,tz);
485 /**************************
486 * CALCULATE INTERACTIONS *
487 **************************/
489 if (gmx_mm_any_lt(rsq22,rcutoff2))
492 r22 = _mm_mul_ps(rsq22,rinv22);
494 /* EWALD ELECTROSTATICS */
496 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
497 ewrt = _mm_mul_ps(r22,ewtabscale);
498 ewitab = _mm_cvttps_epi32(ewrt);
499 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
500 ewitab = _mm_slli_epi32(ewitab,2);
501 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
502 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
503 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
504 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
505 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
506 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
507 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
508 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec));
509 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
511 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
513 /* Update potential sum for this i atom from the interaction with this j atom. */
514 velec = _mm_and_ps(velec,cutoff_mask);
515 velecsum = _mm_add_ps(velecsum,velec);
519 fscal = _mm_and_ps(fscal,cutoff_mask);
521 /* Calculate temporary vectorial force */
522 tx = _mm_mul_ps(fscal,dx22);
523 ty = _mm_mul_ps(fscal,dy22);
524 tz = _mm_mul_ps(fscal,dz22);
526 /* Update vectorial force */
527 fix2 = _mm_add_ps(fix2,tx);
528 fiy2 = _mm_add_ps(fiy2,ty);
529 fiz2 = _mm_add_ps(fiz2,tz);
531 fjx2 = _mm_add_ps(fjx2,tx);
532 fjy2 = _mm_add_ps(fjy2,ty);
533 fjz2 = _mm_add_ps(fjz2,tz);
537 /**************************
538 * CALCULATE INTERACTIONS *
539 **************************/
541 if (gmx_mm_any_lt(rsq23,rcutoff2))
544 r23 = _mm_mul_ps(rsq23,rinv23);
546 /* EWALD ELECTROSTATICS */
548 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
549 ewrt = _mm_mul_ps(r23,ewtabscale);
550 ewitab = _mm_cvttps_epi32(ewrt);
551 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
552 ewitab = _mm_slli_epi32(ewitab,2);
553 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
554 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
555 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
556 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
557 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
558 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
559 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
560 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_sub_ps(rinv23,sh_ewald),velec));
561 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
563 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
565 /* Update potential sum for this i atom from the interaction with this j atom. */
566 velec = _mm_and_ps(velec,cutoff_mask);
567 velecsum = _mm_add_ps(velecsum,velec);
571 fscal = _mm_and_ps(fscal,cutoff_mask);
573 /* Calculate temporary vectorial force */
574 tx = _mm_mul_ps(fscal,dx23);
575 ty = _mm_mul_ps(fscal,dy23);
576 tz = _mm_mul_ps(fscal,dz23);
578 /* Update vectorial force */
579 fix2 = _mm_add_ps(fix2,tx);
580 fiy2 = _mm_add_ps(fiy2,ty);
581 fiz2 = _mm_add_ps(fiz2,tz);
583 fjx3 = _mm_add_ps(fjx3,tx);
584 fjy3 = _mm_add_ps(fjy3,ty);
585 fjz3 = _mm_add_ps(fjz3,tz);
589 /**************************
590 * CALCULATE INTERACTIONS *
591 **************************/
593 if (gmx_mm_any_lt(rsq31,rcutoff2))
596 r31 = _mm_mul_ps(rsq31,rinv31);
598 /* EWALD ELECTROSTATICS */
600 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
601 ewrt = _mm_mul_ps(r31,ewtabscale);
602 ewitab = _mm_cvttps_epi32(ewrt);
603 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
604 ewitab = _mm_slli_epi32(ewitab,2);
605 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
606 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
607 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
608 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
609 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
610 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
611 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
612 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_sub_ps(rinv31,sh_ewald),velec));
613 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
615 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
617 /* Update potential sum for this i atom from the interaction with this j atom. */
618 velec = _mm_and_ps(velec,cutoff_mask);
619 velecsum = _mm_add_ps(velecsum,velec);
623 fscal = _mm_and_ps(fscal,cutoff_mask);
625 /* Calculate temporary vectorial force */
626 tx = _mm_mul_ps(fscal,dx31);
627 ty = _mm_mul_ps(fscal,dy31);
628 tz = _mm_mul_ps(fscal,dz31);
630 /* Update vectorial force */
631 fix3 = _mm_add_ps(fix3,tx);
632 fiy3 = _mm_add_ps(fiy3,ty);
633 fiz3 = _mm_add_ps(fiz3,tz);
635 fjx1 = _mm_add_ps(fjx1,tx);
636 fjy1 = _mm_add_ps(fjy1,ty);
637 fjz1 = _mm_add_ps(fjz1,tz);
641 /**************************
642 * CALCULATE INTERACTIONS *
643 **************************/
645 if (gmx_mm_any_lt(rsq32,rcutoff2))
648 r32 = _mm_mul_ps(rsq32,rinv32);
650 /* EWALD ELECTROSTATICS */
652 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
653 ewrt = _mm_mul_ps(r32,ewtabscale);
654 ewitab = _mm_cvttps_epi32(ewrt);
655 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
656 ewitab = _mm_slli_epi32(ewitab,2);
657 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
658 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
659 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
660 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
661 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
662 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
663 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
664 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_sub_ps(rinv32,sh_ewald),velec));
665 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
667 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
669 /* Update potential sum for this i atom from the interaction with this j atom. */
670 velec = _mm_and_ps(velec,cutoff_mask);
671 velecsum = _mm_add_ps(velecsum,velec);
675 fscal = _mm_and_ps(fscal,cutoff_mask);
677 /* Calculate temporary vectorial force */
678 tx = _mm_mul_ps(fscal,dx32);
679 ty = _mm_mul_ps(fscal,dy32);
680 tz = _mm_mul_ps(fscal,dz32);
682 /* Update vectorial force */
683 fix3 = _mm_add_ps(fix3,tx);
684 fiy3 = _mm_add_ps(fiy3,ty);
685 fiz3 = _mm_add_ps(fiz3,tz);
687 fjx2 = _mm_add_ps(fjx2,tx);
688 fjy2 = _mm_add_ps(fjy2,ty);
689 fjz2 = _mm_add_ps(fjz2,tz);
693 /**************************
694 * CALCULATE INTERACTIONS *
695 **************************/
697 if (gmx_mm_any_lt(rsq33,rcutoff2))
700 r33 = _mm_mul_ps(rsq33,rinv33);
702 /* EWALD ELECTROSTATICS */
704 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
705 ewrt = _mm_mul_ps(r33,ewtabscale);
706 ewitab = _mm_cvttps_epi32(ewrt);
707 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
708 ewitab = _mm_slli_epi32(ewitab,2);
709 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
710 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
711 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
712 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
713 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
714 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
715 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
716 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_sub_ps(rinv33,sh_ewald),velec));
717 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
719 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
721 /* Update potential sum for this i atom from the interaction with this j atom. */
722 velec = _mm_and_ps(velec,cutoff_mask);
723 velecsum = _mm_add_ps(velecsum,velec);
727 fscal = _mm_and_ps(fscal,cutoff_mask);
729 /* Calculate temporary vectorial force */
730 tx = _mm_mul_ps(fscal,dx33);
731 ty = _mm_mul_ps(fscal,dy33);
732 tz = _mm_mul_ps(fscal,dz33);
734 /* Update vectorial force */
735 fix3 = _mm_add_ps(fix3,tx);
736 fiy3 = _mm_add_ps(fiy3,ty);
737 fiz3 = _mm_add_ps(fiz3,tz);
739 fjx3 = _mm_add_ps(fjx3,tx);
740 fjy3 = _mm_add_ps(fjy3,ty);
741 fjz3 = _mm_add_ps(fjz3,tz);
745 fjptrA = f+j_coord_offsetA;
746 fjptrB = f+j_coord_offsetB;
747 fjptrC = f+j_coord_offsetC;
748 fjptrD = f+j_coord_offsetD;
750 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
751 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
753 /* Inner loop uses 414 flops */
759 /* Get j neighbor index, and coordinate index */
760 jnrlistA = jjnr[jidx];
761 jnrlistB = jjnr[jidx+1];
762 jnrlistC = jjnr[jidx+2];
763 jnrlistD = jjnr[jidx+3];
764 /* Sign of each element will be negative for non-real atoms.
765 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
766 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
768 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
769 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
770 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
771 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
772 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
773 j_coord_offsetA = DIM*jnrA;
774 j_coord_offsetB = DIM*jnrB;
775 j_coord_offsetC = DIM*jnrC;
776 j_coord_offsetD = DIM*jnrD;
778 /* load j atom coordinates */
779 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
780 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
781 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
783 /* Calculate displacement vector */
784 dx11 = _mm_sub_ps(ix1,jx1);
785 dy11 = _mm_sub_ps(iy1,jy1);
786 dz11 = _mm_sub_ps(iz1,jz1);
787 dx12 = _mm_sub_ps(ix1,jx2);
788 dy12 = _mm_sub_ps(iy1,jy2);
789 dz12 = _mm_sub_ps(iz1,jz2);
790 dx13 = _mm_sub_ps(ix1,jx3);
791 dy13 = _mm_sub_ps(iy1,jy3);
792 dz13 = _mm_sub_ps(iz1,jz3);
793 dx21 = _mm_sub_ps(ix2,jx1);
794 dy21 = _mm_sub_ps(iy2,jy1);
795 dz21 = _mm_sub_ps(iz2,jz1);
796 dx22 = _mm_sub_ps(ix2,jx2);
797 dy22 = _mm_sub_ps(iy2,jy2);
798 dz22 = _mm_sub_ps(iz2,jz2);
799 dx23 = _mm_sub_ps(ix2,jx3);
800 dy23 = _mm_sub_ps(iy2,jy3);
801 dz23 = _mm_sub_ps(iz2,jz3);
802 dx31 = _mm_sub_ps(ix3,jx1);
803 dy31 = _mm_sub_ps(iy3,jy1);
804 dz31 = _mm_sub_ps(iz3,jz1);
805 dx32 = _mm_sub_ps(ix3,jx2);
806 dy32 = _mm_sub_ps(iy3,jy2);
807 dz32 = _mm_sub_ps(iz3,jz2);
808 dx33 = _mm_sub_ps(ix3,jx3);
809 dy33 = _mm_sub_ps(iy3,jy3);
810 dz33 = _mm_sub_ps(iz3,jz3);
812 /* Calculate squared distance and things based on it */
813 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
814 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
815 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
816 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
817 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
818 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
819 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
820 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
821 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
823 rinv11 = gmx_mm_invsqrt_ps(rsq11);
824 rinv12 = gmx_mm_invsqrt_ps(rsq12);
825 rinv13 = gmx_mm_invsqrt_ps(rsq13);
826 rinv21 = gmx_mm_invsqrt_ps(rsq21);
827 rinv22 = gmx_mm_invsqrt_ps(rsq22);
828 rinv23 = gmx_mm_invsqrt_ps(rsq23);
829 rinv31 = gmx_mm_invsqrt_ps(rsq31);
830 rinv32 = gmx_mm_invsqrt_ps(rsq32);
831 rinv33 = gmx_mm_invsqrt_ps(rsq33);
833 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
834 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
835 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
836 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
837 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
838 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
839 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
840 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
841 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
843 fjx1 = _mm_setzero_ps();
844 fjy1 = _mm_setzero_ps();
845 fjz1 = _mm_setzero_ps();
846 fjx2 = _mm_setzero_ps();
847 fjy2 = _mm_setzero_ps();
848 fjz2 = _mm_setzero_ps();
849 fjx3 = _mm_setzero_ps();
850 fjy3 = _mm_setzero_ps();
851 fjz3 = _mm_setzero_ps();
853 /**************************
854 * CALCULATE INTERACTIONS *
855 **************************/
857 if (gmx_mm_any_lt(rsq11,rcutoff2))
860 r11 = _mm_mul_ps(rsq11,rinv11);
861 r11 = _mm_andnot_ps(dummy_mask,r11);
863 /* EWALD ELECTROSTATICS */
865 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
866 ewrt = _mm_mul_ps(r11,ewtabscale);
867 ewitab = _mm_cvttps_epi32(ewrt);
868 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
869 ewitab = _mm_slli_epi32(ewitab,2);
870 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
871 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
872 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
873 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
874 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
875 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
876 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
877 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec));
878 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
880 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
882 /* Update potential sum for this i atom from the interaction with this j atom. */
883 velec = _mm_and_ps(velec,cutoff_mask);
884 velec = _mm_andnot_ps(dummy_mask,velec);
885 velecsum = _mm_add_ps(velecsum,velec);
889 fscal = _mm_and_ps(fscal,cutoff_mask);
891 fscal = _mm_andnot_ps(dummy_mask,fscal);
893 /* Calculate temporary vectorial force */
894 tx = _mm_mul_ps(fscal,dx11);
895 ty = _mm_mul_ps(fscal,dy11);
896 tz = _mm_mul_ps(fscal,dz11);
898 /* Update vectorial force */
899 fix1 = _mm_add_ps(fix1,tx);
900 fiy1 = _mm_add_ps(fiy1,ty);
901 fiz1 = _mm_add_ps(fiz1,tz);
903 fjx1 = _mm_add_ps(fjx1,tx);
904 fjy1 = _mm_add_ps(fjy1,ty);
905 fjz1 = _mm_add_ps(fjz1,tz);
909 /**************************
910 * CALCULATE INTERACTIONS *
911 **************************/
913 if (gmx_mm_any_lt(rsq12,rcutoff2))
916 r12 = _mm_mul_ps(rsq12,rinv12);
917 r12 = _mm_andnot_ps(dummy_mask,r12);
919 /* EWALD ELECTROSTATICS */
921 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
922 ewrt = _mm_mul_ps(r12,ewtabscale);
923 ewitab = _mm_cvttps_epi32(ewrt);
924 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
925 ewitab = _mm_slli_epi32(ewitab,2);
926 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
927 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
928 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
929 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
930 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
931 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
932 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
933 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec));
934 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
936 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
938 /* Update potential sum for this i atom from the interaction with this j atom. */
939 velec = _mm_and_ps(velec,cutoff_mask);
940 velec = _mm_andnot_ps(dummy_mask,velec);
941 velecsum = _mm_add_ps(velecsum,velec);
945 fscal = _mm_and_ps(fscal,cutoff_mask);
947 fscal = _mm_andnot_ps(dummy_mask,fscal);
949 /* Calculate temporary vectorial force */
950 tx = _mm_mul_ps(fscal,dx12);
951 ty = _mm_mul_ps(fscal,dy12);
952 tz = _mm_mul_ps(fscal,dz12);
954 /* Update vectorial force */
955 fix1 = _mm_add_ps(fix1,tx);
956 fiy1 = _mm_add_ps(fiy1,ty);
957 fiz1 = _mm_add_ps(fiz1,tz);
959 fjx2 = _mm_add_ps(fjx2,tx);
960 fjy2 = _mm_add_ps(fjy2,ty);
961 fjz2 = _mm_add_ps(fjz2,tz);
965 /**************************
966 * CALCULATE INTERACTIONS *
967 **************************/
969 if (gmx_mm_any_lt(rsq13,rcutoff2))
972 r13 = _mm_mul_ps(rsq13,rinv13);
973 r13 = _mm_andnot_ps(dummy_mask,r13);
975 /* EWALD ELECTROSTATICS */
977 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
978 ewrt = _mm_mul_ps(r13,ewtabscale);
979 ewitab = _mm_cvttps_epi32(ewrt);
980 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
981 ewitab = _mm_slli_epi32(ewitab,2);
982 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
983 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
984 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
985 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
986 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
987 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
988 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
989 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_sub_ps(rinv13,sh_ewald),velec));
990 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
992 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
994 /* Update potential sum for this i atom from the interaction with this j atom. */
995 velec = _mm_and_ps(velec,cutoff_mask);
996 velec = _mm_andnot_ps(dummy_mask,velec);
997 velecsum = _mm_add_ps(velecsum,velec);
1001 fscal = _mm_and_ps(fscal,cutoff_mask);
1003 fscal = _mm_andnot_ps(dummy_mask,fscal);
1005 /* Calculate temporary vectorial force */
1006 tx = _mm_mul_ps(fscal,dx13);
1007 ty = _mm_mul_ps(fscal,dy13);
1008 tz = _mm_mul_ps(fscal,dz13);
1010 /* Update vectorial force */
1011 fix1 = _mm_add_ps(fix1,tx);
1012 fiy1 = _mm_add_ps(fiy1,ty);
1013 fiz1 = _mm_add_ps(fiz1,tz);
1015 fjx3 = _mm_add_ps(fjx3,tx);
1016 fjy3 = _mm_add_ps(fjy3,ty);
1017 fjz3 = _mm_add_ps(fjz3,tz);
1021 /**************************
1022 * CALCULATE INTERACTIONS *
1023 **************************/
1025 if (gmx_mm_any_lt(rsq21,rcutoff2))
1028 r21 = _mm_mul_ps(rsq21,rinv21);
1029 r21 = _mm_andnot_ps(dummy_mask,r21);
1031 /* EWALD ELECTROSTATICS */
1033 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1034 ewrt = _mm_mul_ps(r21,ewtabscale);
1035 ewitab = _mm_cvttps_epi32(ewrt);
1036 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1037 ewitab = _mm_slli_epi32(ewitab,2);
1038 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1039 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1040 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1041 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1042 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1043 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1044 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1045 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec));
1046 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1048 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1050 /* Update potential sum for this i atom from the interaction with this j atom. */
1051 velec = _mm_and_ps(velec,cutoff_mask);
1052 velec = _mm_andnot_ps(dummy_mask,velec);
1053 velecsum = _mm_add_ps(velecsum,velec);
1057 fscal = _mm_and_ps(fscal,cutoff_mask);
1059 fscal = _mm_andnot_ps(dummy_mask,fscal);
1061 /* Calculate temporary vectorial force */
1062 tx = _mm_mul_ps(fscal,dx21);
1063 ty = _mm_mul_ps(fscal,dy21);
1064 tz = _mm_mul_ps(fscal,dz21);
1066 /* Update vectorial force */
1067 fix2 = _mm_add_ps(fix2,tx);
1068 fiy2 = _mm_add_ps(fiy2,ty);
1069 fiz2 = _mm_add_ps(fiz2,tz);
1071 fjx1 = _mm_add_ps(fjx1,tx);
1072 fjy1 = _mm_add_ps(fjy1,ty);
1073 fjz1 = _mm_add_ps(fjz1,tz);
1077 /**************************
1078 * CALCULATE INTERACTIONS *
1079 **************************/
1081 if (gmx_mm_any_lt(rsq22,rcutoff2))
1084 r22 = _mm_mul_ps(rsq22,rinv22);
1085 r22 = _mm_andnot_ps(dummy_mask,r22);
1087 /* EWALD ELECTROSTATICS */
1089 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1090 ewrt = _mm_mul_ps(r22,ewtabscale);
1091 ewitab = _mm_cvttps_epi32(ewrt);
1092 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1093 ewitab = _mm_slli_epi32(ewitab,2);
1094 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1095 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1096 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1097 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1098 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1099 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1100 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1101 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec));
1102 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1104 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1106 /* Update potential sum for this i atom from the interaction with this j atom. */
1107 velec = _mm_and_ps(velec,cutoff_mask);
1108 velec = _mm_andnot_ps(dummy_mask,velec);
1109 velecsum = _mm_add_ps(velecsum,velec);
1113 fscal = _mm_and_ps(fscal,cutoff_mask);
1115 fscal = _mm_andnot_ps(dummy_mask,fscal);
1117 /* Calculate temporary vectorial force */
1118 tx = _mm_mul_ps(fscal,dx22);
1119 ty = _mm_mul_ps(fscal,dy22);
1120 tz = _mm_mul_ps(fscal,dz22);
1122 /* Update vectorial force */
1123 fix2 = _mm_add_ps(fix2,tx);
1124 fiy2 = _mm_add_ps(fiy2,ty);
1125 fiz2 = _mm_add_ps(fiz2,tz);
1127 fjx2 = _mm_add_ps(fjx2,tx);
1128 fjy2 = _mm_add_ps(fjy2,ty);
1129 fjz2 = _mm_add_ps(fjz2,tz);
1133 /**************************
1134 * CALCULATE INTERACTIONS *
1135 **************************/
1137 if (gmx_mm_any_lt(rsq23,rcutoff2))
1140 r23 = _mm_mul_ps(rsq23,rinv23);
1141 r23 = _mm_andnot_ps(dummy_mask,r23);
1143 /* EWALD ELECTROSTATICS */
1145 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1146 ewrt = _mm_mul_ps(r23,ewtabscale);
1147 ewitab = _mm_cvttps_epi32(ewrt);
1148 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1149 ewitab = _mm_slli_epi32(ewitab,2);
1150 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1151 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1152 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1153 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1154 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1155 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1156 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1157 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_sub_ps(rinv23,sh_ewald),velec));
1158 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
1160 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1162 /* Update potential sum for this i atom from the interaction with this j atom. */
1163 velec = _mm_and_ps(velec,cutoff_mask);
1164 velec = _mm_andnot_ps(dummy_mask,velec);
1165 velecsum = _mm_add_ps(velecsum,velec);
1169 fscal = _mm_and_ps(fscal,cutoff_mask);
1171 fscal = _mm_andnot_ps(dummy_mask,fscal);
1173 /* Calculate temporary vectorial force */
1174 tx = _mm_mul_ps(fscal,dx23);
1175 ty = _mm_mul_ps(fscal,dy23);
1176 tz = _mm_mul_ps(fscal,dz23);
1178 /* Update vectorial force */
1179 fix2 = _mm_add_ps(fix2,tx);
1180 fiy2 = _mm_add_ps(fiy2,ty);
1181 fiz2 = _mm_add_ps(fiz2,tz);
1183 fjx3 = _mm_add_ps(fjx3,tx);
1184 fjy3 = _mm_add_ps(fjy3,ty);
1185 fjz3 = _mm_add_ps(fjz3,tz);
1189 /**************************
1190 * CALCULATE INTERACTIONS *
1191 **************************/
1193 if (gmx_mm_any_lt(rsq31,rcutoff2))
1196 r31 = _mm_mul_ps(rsq31,rinv31);
1197 r31 = _mm_andnot_ps(dummy_mask,r31);
1199 /* EWALD ELECTROSTATICS */
1201 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1202 ewrt = _mm_mul_ps(r31,ewtabscale);
1203 ewitab = _mm_cvttps_epi32(ewrt);
1204 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1205 ewitab = _mm_slli_epi32(ewitab,2);
1206 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1207 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1208 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1209 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1210 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1211 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1212 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1213 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_sub_ps(rinv31,sh_ewald),velec));
1214 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
1216 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1218 /* Update potential sum for this i atom from the interaction with this j atom. */
1219 velec = _mm_and_ps(velec,cutoff_mask);
1220 velec = _mm_andnot_ps(dummy_mask,velec);
1221 velecsum = _mm_add_ps(velecsum,velec);
1225 fscal = _mm_and_ps(fscal,cutoff_mask);
1227 fscal = _mm_andnot_ps(dummy_mask,fscal);
1229 /* Calculate temporary vectorial force */
1230 tx = _mm_mul_ps(fscal,dx31);
1231 ty = _mm_mul_ps(fscal,dy31);
1232 tz = _mm_mul_ps(fscal,dz31);
1234 /* Update vectorial force */
1235 fix3 = _mm_add_ps(fix3,tx);
1236 fiy3 = _mm_add_ps(fiy3,ty);
1237 fiz3 = _mm_add_ps(fiz3,tz);
1239 fjx1 = _mm_add_ps(fjx1,tx);
1240 fjy1 = _mm_add_ps(fjy1,ty);
1241 fjz1 = _mm_add_ps(fjz1,tz);
1245 /**************************
1246 * CALCULATE INTERACTIONS *
1247 **************************/
1249 if (gmx_mm_any_lt(rsq32,rcutoff2))
1252 r32 = _mm_mul_ps(rsq32,rinv32);
1253 r32 = _mm_andnot_ps(dummy_mask,r32);
1255 /* EWALD ELECTROSTATICS */
1257 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1258 ewrt = _mm_mul_ps(r32,ewtabscale);
1259 ewitab = _mm_cvttps_epi32(ewrt);
1260 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1261 ewitab = _mm_slli_epi32(ewitab,2);
1262 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1263 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1264 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1265 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1266 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1267 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1268 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1269 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_sub_ps(rinv32,sh_ewald),velec));
1270 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
1272 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1274 /* Update potential sum for this i atom from the interaction with this j atom. */
1275 velec = _mm_and_ps(velec,cutoff_mask);
1276 velec = _mm_andnot_ps(dummy_mask,velec);
1277 velecsum = _mm_add_ps(velecsum,velec);
1281 fscal = _mm_and_ps(fscal,cutoff_mask);
1283 fscal = _mm_andnot_ps(dummy_mask,fscal);
1285 /* Calculate temporary vectorial force */
1286 tx = _mm_mul_ps(fscal,dx32);
1287 ty = _mm_mul_ps(fscal,dy32);
1288 tz = _mm_mul_ps(fscal,dz32);
1290 /* Update vectorial force */
1291 fix3 = _mm_add_ps(fix3,tx);
1292 fiy3 = _mm_add_ps(fiy3,ty);
1293 fiz3 = _mm_add_ps(fiz3,tz);
1295 fjx2 = _mm_add_ps(fjx2,tx);
1296 fjy2 = _mm_add_ps(fjy2,ty);
1297 fjz2 = _mm_add_ps(fjz2,tz);
1301 /**************************
1302 * CALCULATE INTERACTIONS *
1303 **************************/
1305 if (gmx_mm_any_lt(rsq33,rcutoff2))
1308 r33 = _mm_mul_ps(rsq33,rinv33);
1309 r33 = _mm_andnot_ps(dummy_mask,r33);
1311 /* EWALD ELECTROSTATICS */
1313 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1314 ewrt = _mm_mul_ps(r33,ewtabscale);
1315 ewitab = _mm_cvttps_epi32(ewrt);
1316 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1317 ewitab = _mm_slli_epi32(ewitab,2);
1318 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1319 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1320 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1321 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1322 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1323 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1324 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1325 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_sub_ps(rinv33,sh_ewald),velec));
1326 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
1328 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1330 /* Update potential sum for this i atom from the interaction with this j atom. */
1331 velec = _mm_and_ps(velec,cutoff_mask);
1332 velec = _mm_andnot_ps(dummy_mask,velec);
1333 velecsum = _mm_add_ps(velecsum,velec);
1337 fscal = _mm_and_ps(fscal,cutoff_mask);
1339 fscal = _mm_andnot_ps(dummy_mask,fscal);
1341 /* Calculate temporary vectorial force */
1342 tx = _mm_mul_ps(fscal,dx33);
1343 ty = _mm_mul_ps(fscal,dy33);
1344 tz = _mm_mul_ps(fscal,dz33);
1346 /* Update vectorial force */
1347 fix3 = _mm_add_ps(fix3,tx);
1348 fiy3 = _mm_add_ps(fiy3,ty);
1349 fiz3 = _mm_add_ps(fiz3,tz);
1351 fjx3 = _mm_add_ps(fjx3,tx);
1352 fjy3 = _mm_add_ps(fjy3,ty);
1353 fjz3 = _mm_add_ps(fjz3,tz);
1357 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1358 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1359 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1360 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1362 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1363 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1365 /* Inner loop uses 423 flops */
1368 /* End of innermost loop */
1370 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1371 f+i_coord_offset+DIM,fshift+i_shift_offset);
1374 /* Update potential energies */
1375 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1377 /* Increment number of inner iterations */
1378 inneriter += j_index_end - j_index_start;
1380 /* Outer loop uses 19 flops */
1383 /* Increment number of outer iterations */
1386 /* Update outer/inner flops */
1388 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*423);
1391 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_sse4_1_single
1392 * Electrostatics interaction: Ewald
1393 * VdW interaction: None
1394 * Geometry: Water4-Water4
1395 * Calculate force/pot: Force
1398 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_sse4_1_single
1399 (t_nblist * gmx_restrict nlist,
1400 rvec * gmx_restrict xx,
1401 rvec * gmx_restrict ff,
1402 t_forcerec * gmx_restrict fr,
1403 t_mdatoms * gmx_restrict mdatoms,
1404 nb_kernel_data_t * gmx_restrict kernel_data,
1405 t_nrnb * gmx_restrict nrnb)
1407 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1408 * just 0 for non-waters.
1409 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1410 * jnr indices corresponding to data put in the four positions in the SIMD register.
1412 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1413 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1414 int jnrA,jnrB,jnrC,jnrD;
1415 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1416 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1417 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1418 real rcutoff_scalar;
1419 real *shiftvec,*fshift,*x,*f;
1420 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1421 real scratch[4*DIM];
1422 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1424 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1426 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1428 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1429 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1430 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1431 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1432 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1433 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1434 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1435 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1436 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1437 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1438 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1439 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1440 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1441 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1442 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1443 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1444 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1447 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1449 __m128 dummy_mask,cutoff_mask;
1450 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1451 __m128 one = _mm_set1_ps(1.0);
1452 __m128 two = _mm_set1_ps(2.0);
1458 jindex = nlist->jindex;
1460 shiftidx = nlist->shift;
1462 shiftvec = fr->shift_vec[0];
1463 fshift = fr->fshift[0];
1464 facel = _mm_set1_ps(fr->epsfac);
1465 charge = mdatoms->chargeA;
1467 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1468 ewtab = fr->ic->tabq_coul_F;
1469 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1470 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1472 /* Setup water-specific parameters */
1473 inr = nlist->iinr[0];
1474 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1475 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1476 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1478 jq1 = _mm_set1_ps(charge[inr+1]);
1479 jq2 = _mm_set1_ps(charge[inr+2]);
1480 jq3 = _mm_set1_ps(charge[inr+3]);
1481 qq11 = _mm_mul_ps(iq1,jq1);
1482 qq12 = _mm_mul_ps(iq1,jq2);
1483 qq13 = _mm_mul_ps(iq1,jq3);
1484 qq21 = _mm_mul_ps(iq2,jq1);
1485 qq22 = _mm_mul_ps(iq2,jq2);
1486 qq23 = _mm_mul_ps(iq2,jq3);
1487 qq31 = _mm_mul_ps(iq3,jq1);
1488 qq32 = _mm_mul_ps(iq3,jq2);
1489 qq33 = _mm_mul_ps(iq3,jq3);
1491 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1492 rcutoff_scalar = fr->rcoulomb;
1493 rcutoff = _mm_set1_ps(rcutoff_scalar);
1494 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1496 /* Avoid stupid compiler warnings */
1497 jnrA = jnrB = jnrC = jnrD = 0;
1498 j_coord_offsetA = 0;
1499 j_coord_offsetB = 0;
1500 j_coord_offsetC = 0;
1501 j_coord_offsetD = 0;
1506 for(iidx=0;iidx<4*DIM;iidx++)
1508 scratch[iidx] = 0.0;
1511 /* Start outer loop over neighborlists */
1512 for(iidx=0; iidx<nri; iidx++)
1514 /* Load shift vector for this list */
1515 i_shift_offset = DIM*shiftidx[iidx];
1517 /* Load limits for loop over neighbors */
1518 j_index_start = jindex[iidx];
1519 j_index_end = jindex[iidx+1];
1521 /* Get outer coordinate index */
1523 i_coord_offset = DIM*inr;
1525 /* Load i particle coords and add shift vector */
1526 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1527 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1529 fix1 = _mm_setzero_ps();
1530 fiy1 = _mm_setzero_ps();
1531 fiz1 = _mm_setzero_ps();
1532 fix2 = _mm_setzero_ps();
1533 fiy2 = _mm_setzero_ps();
1534 fiz2 = _mm_setzero_ps();
1535 fix3 = _mm_setzero_ps();
1536 fiy3 = _mm_setzero_ps();
1537 fiz3 = _mm_setzero_ps();
1539 /* Start inner kernel loop */
1540 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1543 /* Get j neighbor index, and coordinate index */
1545 jnrB = jjnr[jidx+1];
1546 jnrC = jjnr[jidx+2];
1547 jnrD = jjnr[jidx+3];
1548 j_coord_offsetA = DIM*jnrA;
1549 j_coord_offsetB = DIM*jnrB;
1550 j_coord_offsetC = DIM*jnrC;
1551 j_coord_offsetD = DIM*jnrD;
1553 /* load j atom coordinates */
1554 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1555 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1556 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1558 /* Calculate displacement vector */
1559 dx11 = _mm_sub_ps(ix1,jx1);
1560 dy11 = _mm_sub_ps(iy1,jy1);
1561 dz11 = _mm_sub_ps(iz1,jz1);
1562 dx12 = _mm_sub_ps(ix1,jx2);
1563 dy12 = _mm_sub_ps(iy1,jy2);
1564 dz12 = _mm_sub_ps(iz1,jz2);
1565 dx13 = _mm_sub_ps(ix1,jx3);
1566 dy13 = _mm_sub_ps(iy1,jy3);
1567 dz13 = _mm_sub_ps(iz1,jz3);
1568 dx21 = _mm_sub_ps(ix2,jx1);
1569 dy21 = _mm_sub_ps(iy2,jy1);
1570 dz21 = _mm_sub_ps(iz2,jz1);
1571 dx22 = _mm_sub_ps(ix2,jx2);
1572 dy22 = _mm_sub_ps(iy2,jy2);
1573 dz22 = _mm_sub_ps(iz2,jz2);
1574 dx23 = _mm_sub_ps(ix2,jx3);
1575 dy23 = _mm_sub_ps(iy2,jy3);
1576 dz23 = _mm_sub_ps(iz2,jz3);
1577 dx31 = _mm_sub_ps(ix3,jx1);
1578 dy31 = _mm_sub_ps(iy3,jy1);
1579 dz31 = _mm_sub_ps(iz3,jz1);
1580 dx32 = _mm_sub_ps(ix3,jx2);
1581 dy32 = _mm_sub_ps(iy3,jy2);
1582 dz32 = _mm_sub_ps(iz3,jz2);
1583 dx33 = _mm_sub_ps(ix3,jx3);
1584 dy33 = _mm_sub_ps(iy3,jy3);
1585 dz33 = _mm_sub_ps(iz3,jz3);
1587 /* Calculate squared distance and things based on it */
1588 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1589 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1590 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1591 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1592 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1593 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1594 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1595 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1596 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1598 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1599 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1600 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1601 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1602 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1603 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1604 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1605 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1606 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1608 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1609 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1610 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1611 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1612 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1613 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1614 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1615 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1616 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1618 fjx1 = _mm_setzero_ps();
1619 fjy1 = _mm_setzero_ps();
1620 fjz1 = _mm_setzero_ps();
1621 fjx2 = _mm_setzero_ps();
1622 fjy2 = _mm_setzero_ps();
1623 fjz2 = _mm_setzero_ps();
1624 fjx3 = _mm_setzero_ps();
1625 fjy3 = _mm_setzero_ps();
1626 fjz3 = _mm_setzero_ps();
1628 /**************************
1629 * CALCULATE INTERACTIONS *
1630 **************************/
1632 if (gmx_mm_any_lt(rsq11,rcutoff2))
1635 r11 = _mm_mul_ps(rsq11,rinv11);
1637 /* EWALD ELECTROSTATICS */
1639 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1640 ewrt = _mm_mul_ps(r11,ewtabscale);
1641 ewitab = _mm_cvttps_epi32(ewrt);
1642 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1643 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1644 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1646 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1647 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1649 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1653 fscal = _mm_and_ps(fscal,cutoff_mask);
1655 /* Calculate temporary vectorial force */
1656 tx = _mm_mul_ps(fscal,dx11);
1657 ty = _mm_mul_ps(fscal,dy11);
1658 tz = _mm_mul_ps(fscal,dz11);
1660 /* Update vectorial force */
1661 fix1 = _mm_add_ps(fix1,tx);
1662 fiy1 = _mm_add_ps(fiy1,ty);
1663 fiz1 = _mm_add_ps(fiz1,tz);
1665 fjx1 = _mm_add_ps(fjx1,tx);
1666 fjy1 = _mm_add_ps(fjy1,ty);
1667 fjz1 = _mm_add_ps(fjz1,tz);
1671 /**************************
1672 * CALCULATE INTERACTIONS *
1673 **************************/
1675 if (gmx_mm_any_lt(rsq12,rcutoff2))
1678 r12 = _mm_mul_ps(rsq12,rinv12);
1680 /* EWALD ELECTROSTATICS */
1682 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1683 ewrt = _mm_mul_ps(r12,ewtabscale);
1684 ewitab = _mm_cvttps_epi32(ewrt);
1685 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1686 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1687 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1689 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1690 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1692 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1696 fscal = _mm_and_ps(fscal,cutoff_mask);
1698 /* Calculate temporary vectorial force */
1699 tx = _mm_mul_ps(fscal,dx12);
1700 ty = _mm_mul_ps(fscal,dy12);
1701 tz = _mm_mul_ps(fscal,dz12);
1703 /* Update vectorial force */
1704 fix1 = _mm_add_ps(fix1,tx);
1705 fiy1 = _mm_add_ps(fiy1,ty);
1706 fiz1 = _mm_add_ps(fiz1,tz);
1708 fjx2 = _mm_add_ps(fjx2,tx);
1709 fjy2 = _mm_add_ps(fjy2,ty);
1710 fjz2 = _mm_add_ps(fjz2,tz);
1714 /**************************
1715 * CALCULATE INTERACTIONS *
1716 **************************/
1718 if (gmx_mm_any_lt(rsq13,rcutoff2))
1721 r13 = _mm_mul_ps(rsq13,rinv13);
1723 /* EWALD ELECTROSTATICS */
1725 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1726 ewrt = _mm_mul_ps(r13,ewtabscale);
1727 ewitab = _mm_cvttps_epi32(ewrt);
1728 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1729 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1730 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1732 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1733 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
1735 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1739 fscal = _mm_and_ps(fscal,cutoff_mask);
1741 /* Calculate temporary vectorial force */
1742 tx = _mm_mul_ps(fscal,dx13);
1743 ty = _mm_mul_ps(fscal,dy13);
1744 tz = _mm_mul_ps(fscal,dz13);
1746 /* Update vectorial force */
1747 fix1 = _mm_add_ps(fix1,tx);
1748 fiy1 = _mm_add_ps(fiy1,ty);
1749 fiz1 = _mm_add_ps(fiz1,tz);
1751 fjx3 = _mm_add_ps(fjx3,tx);
1752 fjy3 = _mm_add_ps(fjy3,ty);
1753 fjz3 = _mm_add_ps(fjz3,tz);
1757 /**************************
1758 * CALCULATE INTERACTIONS *
1759 **************************/
1761 if (gmx_mm_any_lt(rsq21,rcutoff2))
1764 r21 = _mm_mul_ps(rsq21,rinv21);
1766 /* EWALD ELECTROSTATICS */
1768 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1769 ewrt = _mm_mul_ps(r21,ewtabscale);
1770 ewitab = _mm_cvttps_epi32(ewrt);
1771 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1772 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1773 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1775 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1776 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1778 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1782 fscal = _mm_and_ps(fscal,cutoff_mask);
1784 /* Calculate temporary vectorial force */
1785 tx = _mm_mul_ps(fscal,dx21);
1786 ty = _mm_mul_ps(fscal,dy21);
1787 tz = _mm_mul_ps(fscal,dz21);
1789 /* Update vectorial force */
1790 fix2 = _mm_add_ps(fix2,tx);
1791 fiy2 = _mm_add_ps(fiy2,ty);
1792 fiz2 = _mm_add_ps(fiz2,tz);
1794 fjx1 = _mm_add_ps(fjx1,tx);
1795 fjy1 = _mm_add_ps(fjy1,ty);
1796 fjz1 = _mm_add_ps(fjz1,tz);
1800 /**************************
1801 * CALCULATE INTERACTIONS *
1802 **************************/
1804 if (gmx_mm_any_lt(rsq22,rcutoff2))
1807 r22 = _mm_mul_ps(rsq22,rinv22);
1809 /* EWALD ELECTROSTATICS */
1811 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1812 ewrt = _mm_mul_ps(r22,ewtabscale);
1813 ewitab = _mm_cvttps_epi32(ewrt);
1814 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1815 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1816 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1818 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1819 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1821 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1825 fscal = _mm_and_ps(fscal,cutoff_mask);
1827 /* Calculate temporary vectorial force */
1828 tx = _mm_mul_ps(fscal,dx22);
1829 ty = _mm_mul_ps(fscal,dy22);
1830 tz = _mm_mul_ps(fscal,dz22);
1832 /* Update vectorial force */
1833 fix2 = _mm_add_ps(fix2,tx);
1834 fiy2 = _mm_add_ps(fiy2,ty);
1835 fiz2 = _mm_add_ps(fiz2,tz);
1837 fjx2 = _mm_add_ps(fjx2,tx);
1838 fjy2 = _mm_add_ps(fjy2,ty);
1839 fjz2 = _mm_add_ps(fjz2,tz);
1843 /**************************
1844 * CALCULATE INTERACTIONS *
1845 **************************/
1847 if (gmx_mm_any_lt(rsq23,rcutoff2))
1850 r23 = _mm_mul_ps(rsq23,rinv23);
1852 /* EWALD ELECTROSTATICS */
1854 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1855 ewrt = _mm_mul_ps(r23,ewtabscale);
1856 ewitab = _mm_cvttps_epi32(ewrt);
1857 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1858 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1859 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1861 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1862 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
1864 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1868 fscal = _mm_and_ps(fscal,cutoff_mask);
1870 /* Calculate temporary vectorial force */
1871 tx = _mm_mul_ps(fscal,dx23);
1872 ty = _mm_mul_ps(fscal,dy23);
1873 tz = _mm_mul_ps(fscal,dz23);
1875 /* Update vectorial force */
1876 fix2 = _mm_add_ps(fix2,tx);
1877 fiy2 = _mm_add_ps(fiy2,ty);
1878 fiz2 = _mm_add_ps(fiz2,tz);
1880 fjx3 = _mm_add_ps(fjx3,tx);
1881 fjy3 = _mm_add_ps(fjy3,ty);
1882 fjz3 = _mm_add_ps(fjz3,tz);
1886 /**************************
1887 * CALCULATE INTERACTIONS *
1888 **************************/
1890 if (gmx_mm_any_lt(rsq31,rcutoff2))
1893 r31 = _mm_mul_ps(rsq31,rinv31);
1895 /* EWALD ELECTROSTATICS */
1897 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1898 ewrt = _mm_mul_ps(r31,ewtabscale);
1899 ewitab = _mm_cvttps_epi32(ewrt);
1900 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1901 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1902 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1904 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1905 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
1907 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1911 fscal = _mm_and_ps(fscal,cutoff_mask);
1913 /* Calculate temporary vectorial force */
1914 tx = _mm_mul_ps(fscal,dx31);
1915 ty = _mm_mul_ps(fscal,dy31);
1916 tz = _mm_mul_ps(fscal,dz31);
1918 /* Update vectorial force */
1919 fix3 = _mm_add_ps(fix3,tx);
1920 fiy3 = _mm_add_ps(fiy3,ty);
1921 fiz3 = _mm_add_ps(fiz3,tz);
1923 fjx1 = _mm_add_ps(fjx1,tx);
1924 fjy1 = _mm_add_ps(fjy1,ty);
1925 fjz1 = _mm_add_ps(fjz1,tz);
1929 /**************************
1930 * CALCULATE INTERACTIONS *
1931 **************************/
1933 if (gmx_mm_any_lt(rsq32,rcutoff2))
1936 r32 = _mm_mul_ps(rsq32,rinv32);
1938 /* EWALD ELECTROSTATICS */
1940 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1941 ewrt = _mm_mul_ps(r32,ewtabscale);
1942 ewitab = _mm_cvttps_epi32(ewrt);
1943 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1944 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1945 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1947 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1948 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
1950 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1954 fscal = _mm_and_ps(fscal,cutoff_mask);
1956 /* Calculate temporary vectorial force */
1957 tx = _mm_mul_ps(fscal,dx32);
1958 ty = _mm_mul_ps(fscal,dy32);
1959 tz = _mm_mul_ps(fscal,dz32);
1961 /* Update vectorial force */
1962 fix3 = _mm_add_ps(fix3,tx);
1963 fiy3 = _mm_add_ps(fiy3,ty);
1964 fiz3 = _mm_add_ps(fiz3,tz);
1966 fjx2 = _mm_add_ps(fjx2,tx);
1967 fjy2 = _mm_add_ps(fjy2,ty);
1968 fjz2 = _mm_add_ps(fjz2,tz);
1972 /**************************
1973 * CALCULATE INTERACTIONS *
1974 **************************/
1976 if (gmx_mm_any_lt(rsq33,rcutoff2))
1979 r33 = _mm_mul_ps(rsq33,rinv33);
1981 /* EWALD ELECTROSTATICS */
1983 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1984 ewrt = _mm_mul_ps(r33,ewtabscale);
1985 ewitab = _mm_cvttps_epi32(ewrt);
1986 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1987 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1988 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1990 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1991 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
1993 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1997 fscal = _mm_and_ps(fscal,cutoff_mask);
1999 /* Calculate temporary vectorial force */
2000 tx = _mm_mul_ps(fscal,dx33);
2001 ty = _mm_mul_ps(fscal,dy33);
2002 tz = _mm_mul_ps(fscal,dz33);
2004 /* Update vectorial force */
2005 fix3 = _mm_add_ps(fix3,tx);
2006 fiy3 = _mm_add_ps(fiy3,ty);
2007 fiz3 = _mm_add_ps(fiz3,tz);
2009 fjx3 = _mm_add_ps(fjx3,tx);
2010 fjy3 = _mm_add_ps(fjy3,ty);
2011 fjz3 = _mm_add_ps(fjz3,tz);
2015 fjptrA = f+j_coord_offsetA;
2016 fjptrB = f+j_coord_offsetB;
2017 fjptrC = f+j_coord_offsetC;
2018 fjptrD = f+j_coord_offsetD;
2020 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2021 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2023 /* Inner loop uses 351 flops */
2026 if(jidx<j_index_end)
2029 /* Get j neighbor index, and coordinate index */
2030 jnrlistA = jjnr[jidx];
2031 jnrlistB = jjnr[jidx+1];
2032 jnrlistC = jjnr[jidx+2];
2033 jnrlistD = jjnr[jidx+3];
2034 /* Sign of each element will be negative for non-real atoms.
2035 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2036 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2038 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2039 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2040 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2041 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2042 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2043 j_coord_offsetA = DIM*jnrA;
2044 j_coord_offsetB = DIM*jnrB;
2045 j_coord_offsetC = DIM*jnrC;
2046 j_coord_offsetD = DIM*jnrD;
2048 /* load j atom coordinates */
2049 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
2050 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
2051 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
2053 /* Calculate displacement vector */
2054 dx11 = _mm_sub_ps(ix1,jx1);
2055 dy11 = _mm_sub_ps(iy1,jy1);
2056 dz11 = _mm_sub_ps(iz1,jz1);
2057 dx12 = _mm_sub_ps(ix1,jx2);
2058 dy12 = _mm_sub_ps(iy1,jy2);
2059 dz12 = _mm_sub_ps(iz1,jz2);
2060 dx13 = _mm_sub_ps(ix1,jx3);
2061 dy13 = _mm_sub_ps(iy1,jy3);
2062 dz13 = _mm_sub_ps(iz1,jz3);
2063 dx21 = _mm_sub_ps(ix2,jx1);
2064 dy21 = _mm_sub_ps(iy2,jy1);
2065 dz21 = _mm_sub_ps(iz2,jz1);
2066 dx22 = _mm_sub_ps(ix2,jx2);
2067 dy22 = _mm_sub_ps(iy2,jy2);
2068 dz22 = _mm_sub_ps(iz2,jz2);
2069 dx23 = _mm_sub_ps(ix2,jx3);
2070 dy23 = _mm_sub_ps(iy2,jy3);
2071 dz23 = _mm_sub_ps(iz2,jz3);
2072 dx31 = _mm_sub_ps(ix3,jx1);
2073 dy31 = _mm_sub_ps(iy3,jy1);
2074 dz31 = _mm_sub_ps(iz3,jz1);
2075 dx32 = _mm_sub_ps(ix3,jx2);
2076 dy32 = _mm_sub_ps(iy3,jy2);
2077 dz32 = _mm_sub_ps(iz3,jz2);
2078 dx33 = _mm_sub_ps(ix3,jx3);
2079 dy33 = _mm_sub_ps(iy3,jy3);
2080 dz33 = _mm_sub_ps(iz3,jz3);
2082 /* Calculate squared distance and things based on it */
2083 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2084 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2085 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2086 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2087 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2088 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2089 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2090 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2091 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2093 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2094 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2095 rinv13 = gmx_mm_invsqrt_ps(rsq13);
2096 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2097 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2098 rinv23 = gmx_mm_invsqrt_ps(rsq23);
2099 rinv31 = gmx_mm_invsqrt_ps(rsq31);
2100 rinv32 = gmx_mm_invsqrt_ps(rsq32);
2101 rinv33 = gmx_mm_invsqrt_ps(rsq33);
2103 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
2104 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2105 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
2106 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2107 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2108 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
2109 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
2110 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
2111 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
2113 fjx1 = _mm_setzero_ps();
2114 fjy1 = _mm_setzero_ps();
2115 fjz1 = _mm_setzero_ps();
2116 fjx2 = _mm_setzero_ps();
2117 fjy2 = _mm_setzero_ps();
2118 fjz2 = _mm_setzero_ps();
2119 fjx3 = _mm_setzero_ps();
2120 fjy3 = _mm_setzero_ps();
2121 fjz3 = _mm_setzero_ps();
2123 /**************************
2124 * CALCULATE INTERACTIONS *
2125 **************************/
2127 if (gmx_mm_any_lt(rsq11,rcutoff2))
2130 r11 = _mm_mul_ps(rsq11,rinv11);
2131 r11 = _mm_andnot_ps(dummy_mask,r11);
2133 /* EWALD ELECTROSTATICS */
2135 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2136 ewrt = _mm_mul_ps(r11,ewtabscale);
2137 ewitab = _mm_cvttps_epi32(ewrt);
2138 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2139 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2140 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2142 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2143 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
2145 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2149 fscal = _mm_and_ps(fscal,cutoff_mask);
2151 fscal = _mm_andnot_ps(dummy_mask,fscal);
2153 /* Calculate temporary vectorial force */
2154 tx = _mm_mul_ps(fscal,dx11);
2155 ty = _mm_mul_ps(fscal,dy11);
2156 tz = _mm_mul_ps(fscal,dz11);
2158 /* Update vectorial force */
2159 fix1 = _mm_add_ps(fix1,tx);
2160 fiy1 = _mm_add_ps(fiy1,ty);
2161 fiz1 = _mm_add_ps(fiz1,tz);
2163 fjx1 = _mm_add_ps(fjx1,tx);
2164 fjy1 = _mm_add_ps(fjy1,ty);
2165 fjz1 = _mm_add_ps(fjz1,tz);
2169 /**************************
2170 * CALCULATE INTERACTIONS *
2171 **************************/
2173 if (gmx_mm_any_lt(rsq12,rcutoff2))
2176 r12 = _mm_mul_ps(rsq12,rinv12);
2177 r12 = _mm_andnot_ps(dummy_mask,r12);
2179 /* EWALD ELECTROSTATICS */
2181 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2182 ewrt = _mm_mul_ps(r12,ewtabscale);
2183 ewitab = _mm_cvttps_epi32(ewrt);
2184 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2185 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2186 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2188 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2189 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
2191 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2195 fscal = _mm_and_ps(fscal,cutoff_mask);
2197 fscal = _mm_andnot_ps(dummy_mask,fscal);
2199 /* Calculate temporary vectorial force */
2200 tx = _mm_mul_ps(fscal,dx12);
2201 ty = _mm_mul_ps(fscal,dy12);
2202 tz = _mm_mul_ps(fscal,dz12);
2204 /* Update vectorial force */
2205 fix1 = _mm_add_ps(fix1,tx);
2206 fiy1 = _mm_add_ps(fiy1,ty);
2207 fiz1 = _mm_add_ps(fiz1,tz);
2209 fjx2 = _mm_add_ps(fjx2,tx);
2210 fjy2 = _mm_add_ps(fjy2,ty);
2211 fjz2 = _mm_add_ps(fjz2,tz);
2215 /**************************
2216 * CALCULATE INTERACTIONS *
2217 **************************/
2219 if (gmx_mm_any_lt(rsq13,rcutoff2))
2222 r13 = _mm_mul_ps(rsq13,rinv13);
2223 r13 = _mm_andnot_ps(dummy_mask,r13);
2225 /* EWALD ELECTROSTATICS */
2227 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2228 ewrt = _mm_mul_ps(r13,ewtabscale);
2229 ewitab = _mm_cvttps_epi32(ewrt);
2230 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2231 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2232 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2234 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2235 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
2237 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
2241 fscal = _mm_and_ps(fscal,cutoff_mask);
2243 fscal = _mm_andnot_ps(dummy_mask,fscal);
2245 /* Calculate temporary vectorial force */
2246 tx = _mm_mul_ps(fscal,dx13);
2247 ty = _mm_mul_ps(fscal,dy13);
2248 tz = _mm_mul_ps(fscal,dz13);
2250 /* Update vectorial force */
2251 fix1 = _mm_add_ps(fix1,tx);
2252 fiy1 = _mm_add_ps(fiy1,ty);
2253 fiz1 = _mm_add_ps(fiz1,tz);
2255 fjx3 = _mm_add_ps(fjx3,tx);
2256 fjy3 = _mm_add_ps(fjy3,ty);
2257 fjz3 = _mm_add_ps(fjz3,tz);
2261 /**************************
2262 * CALCULATE INTERACTIONS *
2263 **************************/
2265 if (gmx_mm_any_lt(rsq21,rcutoff2))
2268 r21 = _mm_mul_ps(rsq21,rinv21);
2269 r21 = _mm_andnot_ps(dummy_mask,r21);
2271 /* EWALD ELECTROSTATICS */
2273 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2274 ewrt = _mm_mul_ps(r21,ewtabscale);
2275 ewitab = _mm_cvttps_epi32(ewrt);
2276 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2277 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2278 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2280 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2281 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2283 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2287 fscal = _mm_and_ps(fscal,cutoff_mask);
2289 fscal = _mm_andnot_ps(dummy_mask,fscal);
2291 /* Calculate temporary vectorial force */
2292 tx = _mm_mul_ps(fscal,dx21);
2293 ty = _mm_mul_ps(fscal,dy21);
2294 tz = _mm_mul_ps(fscal,dz21);
2296 /* Update vectorial force */
2297 fix2 = _mm_add_ps(fix2,tx);
2298 fiy2 = _mm_add_ps(fiy2,ty);
2299 fiz2 = _mm_add_ps(fiz2,tz);
2301 fjx1 = _mm_add_ps(fjx1,tx);
2302 fjy1 = _mm_add_ps(fjy1,ty);
2303 fjz1 = _mm_add_ps(fjz1,tz);
2307 /**************************
2308 * CALCULATE INTERACTIONS *
2309 **************************/
2311 if (gmx_mm_any_lt(rsq22,rcutoff2))
2314 r22 = _mm_mul_ps(rsq22,rinv22);
2315 r22 = _mm_andnot_ps(dummy_mask,r22);
2317 /* EWALD ELECTROSTATICS */
2319 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2320 ewrt = _mm_mul_ps(r22,ewtabscale);
2321 ewitab = _mm_cvttps_epi32(ewrt);
2322 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2323 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2324 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2326 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2327 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2329 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2333 fscal = _mm_and_ps(fscal,cutoff_mask);
2335 fscal = _mm_andnot_ps(dummy_mask,fscal);
2337 /* Calculate temporary vectorial force */
2338 tx = _mm_mul_ps(fscal,dx22);
2339 ty = _mm_mul_ps(fscal,dy22);
2340 tz = _mm_mul_ps(fscal,dz22);
2342 /* Update vectorial force */
2343 fix2 = _mm_add_ps(fix2,tx);
2344 fiy2 = _mm_add_ps(fiy2,ty);
2345 fiz2 = _mm_add_ps(fiz2,tz);
2347 fjx2 = _mm_add_ps(fjx2,tx);
2348 fjy2 = _mm_add_ps(fjy2,ty);
2349 fjz2 = _mm_add_ps(fjz2,tz);
2353 /**************************
2354 * CALCULATE INTERACTIONS *
2355 **************************/
2357 if (gmx_mm_any_lt(rsq23,rcutoff2))
2360 r23 = _mm_mul_ps(rsq23,rinv23);
2361 r23 = _mm_andnot_ps(dummy_mask,r23);
2363 /* EWALD ELECTROSTATICS */
2365 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2366 ewrt = _mm_mul_ps(r23,ewtabscale);
2367 ewitab = _mm_cvttps_epi32(ewrt);
2368 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2369 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2370 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2372 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2373 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
2375 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2379 fscal = _mm_and_ps(fscal,cutoff_mask);
2381 fscal = _mm_andnot_ps(dummy_mask,fscal);
2383 /* Calculate temporary vectorial force */
2384 tx = _mm_mul_ps(fscal,dx23);
2385 ty = _mm_mul_ps(fscal,dy23);
2386 tz = _mm_mul_ps(fscal,dz23);
2388 /* Update vectorial force */
2389 fix2 = _mm_add_ps(fix2,tx);
2390 fiy2 = _mm_add_ps(fiy2,ty);
2391 fiz2 = _mm_add_ps(fiz2,tz);
2393 fjx3 = _mm_add_ps(fjx3,tx);
2394 fjy3 = _mm_add_ps(fjy3,ty);
2395 fjz3 = _mm_add_ps(fjz3,tz);
2399 /**************************
2400 * CALCULATE INTERACTIONS *
2401 **************************/
2403 if (gmx_mm_any_lt(rsq31,rcutoff2))
2406 r31 = _mm_mul_ps(rsq31,rinv31);
2407 r31 = _mm_andnot_ps(dummy_mask,r31);
2409 /* EWALD ELECTROSTATICS */
2411 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2412 ewrt = _mm_mul_ps(r31,ewtabscale);
2413 ewitab = _mm_cvttps_epi32(ewrt);
2414 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2415 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2416 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2418 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2419 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
2421 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2425 fscal = _mm_and_ps(fscal,cutoff_mask);
2427 fscal = _mm_andnot_ps(dummy_mask,fscal);
2429 /* Calculate temporary vectorial force */
2430 tx = _mm_mul_ps(fscal,dx31);
2431 ty = _mm_mul_ps(fscal,dy31);
2432 tz = _mm_mul_ps(fscal,dz31);
2434 /* Update vectorial force */
2435 fix3 = _mm_add_ps(fix3,tx);
2436 fiy3 = _mm_add_ps(fiy3,ty);
2437 fiz3 = _mm_add_ps(fiz3,tz);
2439 fjx1 = _mm_add_ps(fjx1,tx);
2440 fjy1 = _mm_add_ps(fjy1,ty);
2441 fjz1 = _mm_add_ps(fjz1,tz);
2445 /**************************
2446 * CALCULATE INTERACTIONS *
2447 **************************/
2449 if (gmx_mm_any_lt(rsq32,rcutoff2))
2452 r32 = _mm_mul_ps(rsq32,rinv32);
2453 r32 = _mm_andnot_ps(dummy_mask,r32);
2455 /* EWALD ELECTROSTATICS */
2457 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2458 ewrt = _mm_mul_ps(r32,ewtabscale);
2459 ewitab = _mm_cvttps_epi32(ewrt);
2460 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2461 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2462 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2464 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2465 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
2467 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2471 fscal = _mm_and_ps(fscal,cutoff_mask);
2473 fscal = _mm_andnot_ps(dummy_mask,fscal);
2475 /* Calculate temporary vectorial force */
2476 tx = _mm_mul_ps(fscal,dx32);
2477 ty = _mm_mul_ps(fscal,dy32);
2478 tz = _mm_mul_ps(fscal,dz32);
2480 /* Update vectorial force */
2481 fix3 = _mm_add_ps(fix3,tx);
2482 fiy3 = _mm_add_ps(fiy3,ty);
2483 fiz3 = _mm_add_ps(fiz3,tz);
2485 fjx2 = _mm_add_ps(fjx2,tx);
2486 fjy2 = _mm_add_ps(fjy2,ty);
2487 fjz2 = _mm_add_ps(fjz2,tz);
2491 /**************************
2492 * CALCULATE INTERACTIONS *
2493 **************************/
2495 if (gmx_mm_any_lt(rsq33,rcutoff2))
2498 r33 = _mm_mul_ps(rsq33,rinv33);
2499 r33 = _mm_andnot_ps(dummy_mask,r33);
2501 /* EWALD ELECTROSTATICS */
2503 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2504 ewrt = _mm_mul_ps(r33,ewtabscale);
2505 ewitab = _mm_cvttps_epi32(ewrt);
2506 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2507 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2508 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2510 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2511 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
2513 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2517 fscal = _mm_and_ps(fscal,cutoff_mask);
2519 fscal = _mm_andnot_ps(dummy_mask,fscal);
2521 /* Calculate temporary vectorial force */
2522 tx = _mm_mul_ps(fscal,dx33);
2523 ty = _mm_mul_ps(fscal,dy33);
2524 tz = _mm_mul_ps(fscal,dz33);
2526 /* Update vectorial force */
2527 fix3 = _mm_add_ps(fix3,tx);
2528 fiy3 = _mm_add_ps(fiy3,ty);
2529 fiz3 = _mm_add_ps(fiz3,tz);
2531 fjx3 = _mm_add_ps(fjx3,tx);
2532 fjy3 = _mm_add_ps(fjy3,ty);
2533 fjz3 = _mm_add_ps(fjz3,tz);
2537 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2538 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2539 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2540 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2542 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2543 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2545 /* Inner loop uses 360 flops */
2548 /* End of innermost loop */
2550 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2551 f+i_coord_offset+DIM,fshift+i_shift_offset);
2553 /* Increment number of inner iterations */
2554 inneriter += j_index_end - j_index_start;
2556 /* Outer loop uses 18 flops */
2559 /* Increment number of outer iterations */
2562 /* Update outer/inner flops */
2564 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*360);