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39 #include "gromacs/legacyheaders/nonbonded.h"
46 #include "thread_mpi/threads.h"
48 #include "gromacs/gmxlib/nonbonded/nb_free_energy.h"
49 #include "gromacs/gmxlib/nonbonded/nb_generic.h"
50 #include "gromacs/gmxlib/nonbonded/nb_generic_adress.h"
51 #include "gromacs/gmxlib/nonbonded/nb_generic_cg.h"
52 #include "gromacs/gmxlib/nonbonded/nb_kernel.h"
53 #include "gromacs/legacyheaders/force.h"
54 #include "gromacs/legacyheaders/macros.h"
55 #include "gromacs/legacyheaders/names.h"
56 #include "gromacs/legacyheaders/nrnb.h"
57 #include "gromacs/legacyheaders/ns.h"
58 #include "gromacs/legacyheaders/txtdump.h"
59 #include "gromacs/legacyheaders/typedefs.h"
60 #include "gromacs/listed-forces/bonded.h"
61 #include "gromacs/math/utilities.h"
62 #include "gromacs/math/vec.h"
63 #include "gromacs/pbcutil/ishift.h"
64 #include "gromacs/pbcutil/mshift.h"
65 #include "gromacs/pbcutil/pbc.h"
66 #include "gromacs/simd/simd.h"
67 #include "gromacs/utility/cstringutil.h"
68 #include "gromacs/utility/fatalerror.h"
69 #include "gromacs/utility/smalloc.h"
71 /* Different default (c) and SIMD instructions interaction-specific kernels */
72 #include "gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_c.h"
74 #if (defined GMX_SIMD_X86_SSE2) && !(defined GMX_DOUBLE)
75 # include "gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_sse2_single.h"
77 #if (defined GMX_SIMD_X86_SSE4_1) && !(defined GMX_DOUBLE)
78 # include "gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_sse4_1_single.h"
80 #if (defined GMX_SIMD_X86_AVX_128_FMA) && !(defined GMX_DOUBLE)
81 # include "gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_avx_128_fma_single.h"
83 #if (defined GMX_SIMD_X86_AVX_256_OR_HIGHER) && !(defined GMX_DOUBLE)
84 # include "gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_avx_256_single.h"
86 #if (defined GMX_SIMD_X86_SSE2 && defined GMX_DOUBLE)
87 # include "gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_sse2_double.h"
89 #if (defined GMX_SIMD_X86_SSE4_1 && defined GMX_DOUBLE)
90 # include "gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_sse4_1_double.h"
92 #if (defined GMX_SIMD_X86_AVX_128_FMA && defined GMX_DOUBLE)
93 # include "gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_avx_128_fma_double.h"
95 #if (defined GMX_SIMD_X86_AVX_256_OR_HIGHER && defined GMX_DOUBLE)
96 # include "gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_avx_256_double.h"
98 #if (defined GMX_SIMD_SPARC64_HPC_ACE && defined GMX_DOUBLE)
99 # include "gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_sparc64_hpc_ace_double.h"
103 static tMPI_Thread_mutex_t nonbonded_setup_mutex = TMPI_THREAD_MUTEX_INITIALIZER;
104 static gmx_bool nonbonded_setup_done = FALSE;
108 gmx_nonbonded_setup(t_forcerec * fr,
109 gmx_bool bGenericKernelOnly)
111 tMPI_Thread_mutex_lock(&nonbonded_setup_mutex);
112 /* Here we are guaranteed only one thread made it. */
113 if (nonbonded_setup_done == FALSE)
115 if (bGenericKernelOnly == FALSE)
117 /* Add the generic kernels to the structure stored statically in nb_kernel.c */
118 nb_kernel_list_add_kernels(kernellist_c, kernellist_c_size);
120 if (!(fr != NULL && fr->use_simd_kernels == FALSE))
122 /* Add interaction-specific kernels for different architectures */
123 /* Single precision */
124 #if (defined GMX_SIMD_X86_SSE2) && !(defined GMX_DOUBLE)
125 nb_kernel_list_add_kernels(kernellist_sse2_single, kernellist_sse2_single_size);
127 #if (defined GMX_SIMD_X86_SSE4_1) && !(defined GMX_DOUBLE)
128 nb_kernel_list_add_kernels(kernellist_sse4_1_single, kernellist_sse4_1_single_size);
130 #if (defined GMX_SIMD_X86_AVX_128_FMA) && !(defined GMX_DOUBLE)
131 nb_kernel_list_add_kernels(kernellist_avx_128_fma_single, kernellist_avx_128_fma_single_size);
133 #if (defined GMX_SIMD_X86_AVX_256_OR_HIGHER) && !(defined GMX_DOUBLE)
134 nb_kernel_list_add_kernels(kernellist_avx_256_single, kernellist_avx_256_single_size);
136 /* Double precision */
137 #if (defined GMX_SIMD_X86_SSE2 && defined GMX_DOUBLE)
138 nb_kernel_list_add_kernels(kernellist_sse2_double, kernellist_sse2_double_size);
140 #if (defined GMX_SIMD_X86_SSE4_1 && defined GMX_DOUBLE)
141 nb_kernel_list_add_kernels(kernellist_sse4_1_double, kernellist_sse4_1_double_size);
143 #if (defined GMX_SIMD_X86_AVX_128_FMA && defined GMX_DOUBLE)
144 nb_kernel_list_add_kernels(kernellist_avx_128_fma_double, kernellist_avx_128_fma_double_size);
146 #if (defined GMX_SIMD_X86_AVX_256_OR_HIGHER && defined GMX_DOUBLE)
147 nb_kernel_list_add_kernels(kernellist_avx_256_double, kernellist_avx_256_double_size);
149 #if (defined GMX_SIMD_SPARC64_HPC_ACE && defined GMX_DOUBLE)
150 nb_kernel_list_add_kernels(kernellist_sparc64_hpc_ace_double, kernellist_sparc64_hpc_ace_double_size);
152 ; /* empty statement to avoid a completely empty block */
155 /* Create a hash for faster lookups */
156 nb_kernel_list_hash_init();
158 nonbonded_setup_done = TRUE;
160 tMPI_Thread_mutex_unlock(&nonbonded_setup_mutex);
166 gmx_nonbonded_set_kernel_pointers(FILE *log, t_nblist *nl, gmx_bool bElecAndVdwSwitchDiffers)
169 const char * elec_mod;
171 const char * vdw_mod;
179 int simd_padding_width;
183 /* Single precision */
184 #if (defined GMX_SIMD_X86_AVX_256_OR_HIGHER) && !(defined GMX_DOUBLE)
185 { "avx_256_single", 8 },
187 #if (defined GMX_SIMD_X86_AVX_128_FMA) && !(defined GMX_DOUBLE)
188 { "avx_128_fma_single", 4 },
190 #if (defined GMX_SIMD_X86_SSE4_1) && !(defined GMX_DOUBLE)
191 { "sse4_1_single", 4 },
193 #if (defined GMX_SIMD_X86_SSE2) && !(defined GMX_DOUBLE)
194 { "sse2_single", 4 },
196 /* Double precision */
197 #if (defined GMX_SIMD_X86_AVX_256_OR_HIGHER && defined GMX_DOUBLE)
198 { "avx_256_double", 4 },
200 #if (defined GMX_SIMD_X86_AVX_128_FMA && defined GMX_DOUBLE)
201 /* Sic. Double precision 2-way SIMD does not require neighbor list padding,
202 * since the kernels execute a loop unrolled a factor 2, followed by
203 * a possible single odd-element epilogue.
205 { "avx_128_fma_double", 1 },
207 #if (defined GMX_SIMD_X86_SSE2 && defined GMX_DOUBLE)
208 /* No padding - see comment above */
209 { "sse2_double", 1 },
211 #if (defined GMX_SIMD_X86_SSE4_1 && defined GMX_DOUBLE)
212 /* No padding - see comment above */
213 { "sse4_1_double", 1 },
215 #if (defined GMX_SIMD_SPARC64_HPC_ACE && defined GMX_DOUBLE)
216 /* No padding - see comment above */
217 { "sparc64_hpc_ace_double", 1 },
221 int narch = asize(arch_and_padding);
224 if (nonbonded_setup_done == FALSE)
226 /* We typically call this setup routine before starting timers,
227 * but if that has not been done for whatever reason we do it now.
229 gmx_nonbonded_setup(NULL, FALSE);
235 nl->kernelptr_vf = NULL;
236 nl->kernelptr_v = NULL;
237 nl->kernelptr_f = NULL;
239 elec = gmx_nbkernel_elec_names[nl->ielec];
240 elec_mod = eintmod_names[nl->ielecmod];
241 vdw = gmx_nbkernel_vdw_names[nl->ivdw];
242 vdw_mod = eintmod_names[nl->ivdwmod];
243 geom = gmx_nblist_geometry_names[nl->igeometry];
245 if (nl->type == GMX_NBLIST_INTERACTION_ADRESS)
247 nl->kernelptr_vf = (void *) gmx_nb_generic_adress_kernel;
248 nl->kernelptr_f = (void *) gmx_nb_generic_adress_kernel;
249 nl->simd_padding_width = 1;
253 if (nl->type == GMX_NBLIST_INTERACTION_FREE_ENERGY)
255 nl->kernelptr_vf = (void *) gmx_nb_free_energy_kernel;
256 nl->kernelptr_f = (void *) gmx_nb_free_energy_kernel;
257 nl->simd_padding_width = 1;
259 else if (!gmx_strcasecmp_min(geom, "CG-CG"))
261 nl->kernelptr_vf = (void *) gmx_nb_generic_cg_kernel;
262 nl->kernelptr_f = (void *) gmx_nb_generic_cg_kernel;
263 nl->simd_padding_width = 1;
267 /* Try to find a specific kernel first */
269 for (i = 0; i < narch && nl->kernelptr_vf == NULL; i++)
271 nl->kernelptr_vf = (void *) nb_kernel_list_findkernel(log, arch_and_padding[i].arch, elec, elec_mod, vdw, vdw_mod, geom, other, "PotentialAndForce");
272 nl->simd_padding_width = arch_and_padding[i].simd_padding_width;
274 for (i = 0; i < narch && nl->kernelptr_f == NULL; i++)
276 nl->kernelptr_f = (void *) nb_kernel_list_findkernel(log, arch_and_padding[i].arch, elec, elec_mod, vdw, vdw_mod, geom, other, "Force");
277 nl->simd_padding_width = arch_and_padding[i].simd_padding_width;
279 /* If there is not force-only optimized kernel, is there a potential & force one? */
280 if (nl->kernelptr_f == NULL)
282 nl->kernelptr_f = (void *) nb_kernel_list_findkernel(NULL, arch_and_padding[i].arch, elec, elec_mod, vdw, vdw_mod, geom, other, "PotentialAndForce");
283 nl->simd_padding_width = arch_and_padding[i].simd_padding_width;
287 /* For now, the accelerated kernels cannot handle the combination of switch functions for both
288 * electrostatics and VdW that use different switch radius or switch cutoff distances
289 * (both of them enter in the switch function calculation). This would require
290 * us to evaluate two completely separate switch functions for every interaction.
291 * Instead, we disable such kernels by setting the pointer to NULL.
292 * This will cause the generic kernel (which can handle it) to be called instead.
294 * Note that we typically already enable tabulated coulomb interactions for this case,
295 * so this is mostly a safe-guard to make sure we call the generic kernel if the
296 * tables are disabled.
298 if ((nl->ielec != GMX_NBKERNEL_ELEC_NONE) && (nl->ielecmod == eintmodPOTSWITCH) &&
299 (nl->ivdw != GMX_NBKERNEL_VDW_NONE) && (nl->ivdwmod == eintmodPOTSWITCH) &&
300 bElecAndVdwSwitchDiffers)
302 nl->kernelptr_vf = NULL;
303 nl->kernelptr_f = NULL;
306 /* Give up, pick a generic one instead.
307 * We only do this for particle-particle kernels; by leaving the water-optimized kernel
308 * pointers to NULL, the water optimization will automatically be disabled for this interaction.
310 if (nl->kernelptr_vf == NULL && !gmx_strcasecmp_min(geom, "Particle-Particle"))
312 nl->kernelptr_vf = (void *) gmx_nb_generic_kernel;
313 nl->kernelptr_f = (void *) gmx_nb_generic_kernel;
314 nl->simd_padding_width = 1;
318 "WARNING - Slow generic NB kernel used for neighborlist with\n"
319 " Elec: '%s', Modifier: '%s'\n"
320 " Vdw: '%s', Modifier: '%s'\n",
321 elec, elec_mod, vdw, vdw_mod);
328 void do_nonbonded(t_forcerec *fr,
329 rvec x[], rvec f_shortrange[], rvec f_longrange[], t_mdatoms *mdatoms, t_blocka *excl,
330 gmx_grppairener_t *grppener,
331 t_nrnb *nrnb, real *lambda, real *dvdl,
332 int nls, int eNL, int flags)
335 int n, n0, n1, i, i0, i1, sz, range;
337 nb_kernel_data_t kernel_data;
338 nb_kernel_t * kernelptr = NULL;
341 kernel_data.flags = flags;
342 kernel_data.exclusions = excl;
343 kernel_data.lambda = lambda;
344 kernel_data.dvdl = dvdl;
348 gmx_incons("All-vs-all kernels have not been implemented in version 4.6");
374 for (n = n0; (n < n1); n++)
376 nblists = &fr->nblists[n];
378 kernel_data.table_elec = &nblists->table_elec;
379 kernel_data.table_vdw = &nblists->table_vdw;
380 kernel_data.table_elec_vdw = &nblists->table_elec_vdw;
382 for (range = 0; range < 2; range++)
384 /* Are we doing short/long-range? */
388 if (!(flags & GMX_NONBONDED_DO_SR))
392 kernel_data.energygrp_elec = grppener->ener[egCOULSR];
393 kernel_data.energygrp_vdw = grppener->ener[fr->bBHAM ? egBHAMSR : egLJSR];
394 kernel_data.energygrp_polarization = grppener->ener[egGB];
395 nlist = nblists->nlist_sr;
401 if (!(flags & GMX_NONBONDED_DO_LR))
405 kernel_data.energygrp_elec = grppener->ener[egCOULLR];
406 kernel_data.energygrp_vdw = grppener->ener[fr->bBHAM ? egBHAMLR : egLJLR];
407 kernel_data.energygrp_polarization = grppener->ener[egGB];
408 nlist = nblists->nlist_lr;
412 for (i = i0; (i < i1); i++)
414 if (nlist[i].nri > 0)
416 if (flags & GMX_NONBONDED_DO_POTENTIAL)
418 /* Potential and force */
419 kernelptr = (nb_kernel_t *)nlist[i].kernelptr_vf;
423 /* Force only, no potential */
424 kernelptr = (nb_kernel_t *)nlist[i].kernelptr_f;
427 if (nlist[i].type != GMX_NBLIST_INTERACTION_FREE_ENERGY && (flags & GMX_NONBONDED_DO_FOREIGNLAMBDA))
429 /* We don't need the non-perturbed interactions */
432 /* Neighborlists whose kernelptr==NULL will always be empty */
433 if (kernelptr != NULL)
435 (*kernelptr)(&(nlist[i]), x, f, fr, mdatoms, &kernel_data, nrnb);
439 gmx_fatal(FARGS, "Non-empty neighborlist does not have any kernel pointer assigned.");
448 nb_listed_warning_rlimit(const rvec *x, int ai, int aj, int * global_atom_index, real r, real rlimit)
450 gmx_warning("Listed nonbonded interaction between particles %d and %d\n"
451 "at distance %.3f which is larger than the table limit %.3f nm.\n\n"
452 "This is likely either a 1,4 interaction, or a listed interaction inside\n"
453 "a smaller molecule you are decoupling during a free energy calculation.\n"
454 "Since interactions at distances beyond the table cannot be computed,\n"
455 "they are skipped until they are inside the table limit again. You will\n"
456 "only see this message once, even if it occurs for several interactions.\n\n"
457 "IMPORTANT: This should not happen in a stable simulation, so there is\n"
458 "probably something wrong with your system. Only change the table-extension\n"
459 "distance in the mdp file if you are really sure that is the reason.\n",
460 glatnr(global_atom_index, ai), glatnr(global_atom_index, aj), r, rlimit);
465 "%8f %8f %8f\n%8f %8f %8f\n1-4 (%d,%d) interaction not within cut-off! r=%g. Ignored\n",
466 x[ai][XX], x[ai][YY], x[ai][ZZ], x[aj][XX], x[aj][YY], x[aj][ZZ],
467 glatnr(global_atom_index, ai), glatnr(global_atom_index, aj), r);
473 /* This might logically belong better in the nb_generic.c module, but it is only
474 * used in do_nonbonded_listed(), and we want it to be inlined there to avoid an
475 * extra functional call for every single pair listed in the topology.
478 nb_evaluate_single(real r2, real tabscale, real *vftab,
479 real qq, real c6, real c12, real *velec, real *vvdw)
481 real rinv, r, rtab, eps, eps2, Y, F, Geps, Heps2, Fp, VVe, FFe, VVd, FFd, VVr, FFr, fscal;
484 /* Do the tabulated interactions - first table lookup */
485 rinv = gmx_invsqrt(r2);
495 Geps = eps*vftab[ntab+2];
496 Heps2 = eps2*vftab[ntab+3];
499 FFe = Fp+Geps+2.0*Heps2;
503 Geps = eps*vftab[ntab+6];
504 Heps2 = eps2*vftab[ntab+7];
507 FFd = Fp+Geps+2.0*Heps2;
511 Geps = eps*vftab[ntab+10];
512 Heps2 = eps2*vftab[ntab+11];
515 FFr = Fp+Geps+2.0*Heps2;
518 *vvdw = c6*VVd+c12*VVr;
520 fscal = -(qq*FFe+c6*FFd+c12*FFr)*tabscale*rinv;
527 do_nonbonded_listed(int ftype, int nbonds,
528 const t_iatom iatoms[], const t_iparams iparams[],
529 const rvec x[], rvec f[], rvec fshift[],
530 const t_pbc *pbc, const t_graph *g,
531 real *lambda, real *dvdl,
533 const t_forcerec *fr, gmx_grppairener_t *grppener,
534 int *global_atom_index)
540 int i, j, itype, ai, aj, gid;
543 real fscal, velec, vvdw;
544 real * energygrp_elec;
545 real * energygrp_vdw;
546 static gmx_bool warned_rlimit = FALSE;
547 /* Free energy stuff */
548 gmx_bool bFreeEnergy;
549 real LFC[2], LFV[2], DLF[2], lfac_coul[2], lfac_vdw[2], dlfac_coul[2], dlfac_vdw[2];
550 real qqB, c6B, c12B, sigma2_def, sigma2_min;
557 energygrp_elec = grppener->ener[egCOUL14];
558 energygrp_vdw = grppener->ener[egLJ14];
561 energygrp_elec = grppener->ener[egCOULSR];
562 energygrp_vdw = grppener->ener[egLJSR];
565 energygrp_elec = NULL; /* Keep compiler happy */
566 energygrp_vdw = NULL; /* Keep compiler happy */
567 gmx_fatal(FARGS, "Unknown function type %d in do_nonbonded14", ftype);
571 if (fr->efep != efepNO)
573 /* Lambda factor for state A=1-lambda and B=lambda */
574 LFC[0] = 1.0 - lambda[efptCOUL];
575 LFV[0] = 1.0 - lambda[efptVDW];
576 LFC[1] = lambda[efptCOUL];
577 LFV[1] = lambda[efptVDW];
579 /*derivative of the lambda factor for state A and B */
584 sigma2_def = pow(fr->sc_sigma6_def, 1.0/3.0);
585 sigma2_min = pow(fr->sc_sigma6_min, 1.0/3.0);
587 for (i = 0; i < 2; i++)
589 lfac_coul[i] = (fr->sc_power == 2 ? (1-LFC[i])*(1-LFC[i]) : (1-LFC[i]));
590 dlfac_coul[i] = DLF[i]*fr->sc_power/fr->sc_r_power*(fr->sc_power == 2 ? (1-LFC[i]) : 1);
591 lfac_vdw[i] = (fr->sc_power == 2 ? (1-LFV[i])*(1-LFV[i]) : (1-LFV[i]));
592 dlfac_vdw[i] = DLF[i]*fr->sc_power/fr->sc_r_power*(fr->sc_power == 2 ? (1-LFV[i]) : 1);
597 sigma2_min = sigma2_def = 0;
601 for (i = 0; (i < nbonds); )
606 gid = GID(md->cENER[ai], md->cENER[aj], md->nenergrp);
613 (fr->efep != efepNO &&
614 ((md->nPerturbed && (md->bPerturbed[ai] || md->bPerturbed[aj])) ||
615 iparams[itype].lj14.c6A != iparams[itype].lj14.c6B ||
616 iparams[itype].lj14.c12A != iparams[itype].lj14.c12B));
617 qq = md->chargeA[ai]*md->chargeA[aj]*fr->epsfac*fr->fudgeQQ;
618 c6 = iparams[itype].lj14.c6A;
619 c12 = iparams[itype].lj14.c12A;
622 qq = iparams[itype].ljc14.qi*iparams[itype].ljc14.qj*fr->epsfac*iparams[itype].ljc14.fqq;
623 c6 = iparams[itype].ljc14.c6;
624 c12 = iparams[itype].ljc14.c12;
627 qq = iparams[itype].ljcnb.qi*iparams[itype].ljcnb.qj*fr->epsfac;
628 c6 = iparams[itype].ljcnb.c6;
629 c12 = iparams[itype].ljcnb.c12;
632 /* Cannot happen since we called gmx_fatal() above in this case */
633 qq = c6 = c12 = 0; /* Keep compiler happy */
637 /* To save flops in the optimized kernels, c6/c12 have 6.0/12.0 derivative prefactors
638 * included in the general nfbp array now. This means the tables are scaled down by the
639 * same factor, so when we use the original c6/c12 parameters from iparams[] they must
645 /* Do we need to apply full periodic boundary conditions? */
646 if (fr->bMolPBC == TRUE)
648 fshift_index = pbc_dx_aiuc(pbc, x[ai], x[aj], dx);
652 fshift_index = CENTRAL;
653 rvec_sub(x[ai], x[aj], dx);
657 if (r2 >= fr->tab14.r*fr->tab14.r)
659 /* This check isn't race free. But it doesn't matter because if a race occurs the only
660 * disadvantage is that the warning is printed twice */
661 if (warned_rlimit == FALSE)
663 nb_listed_warning_rlimit(x, ai, aj, global_atom_index, sqrt(r2), fr->tab14.r);
664 warned_rlimit = TRUE;
671 /* Currently free energy is only supported for F_LJ14, so no need to check for that if we got here */
672 qqB = md->chargeB[ai]*md->chargeB[aj]*fr->epsfac*fr->fudgeQQ;
673 c6B = iparams[itype].lj14.c6B*6.0;
674 c12B = iparams[itype].lj14.c12B*12.0;
676 fscal = nb_free_energy_evaluate_single(r2, fr->sc_r_power, fr->sc_alphacoul, fr->sc_alphavdw,
677 fr->tab14.scale, fr->tab14.data, qq, c6, c12, qqB, c6B, c12B,
678 LFC, LFV, DLF, lfac_coul, lfac_vdw, dlfac_coul, dlfac_vdw,
679 fr->sc_sigma6_def, fr->sc_sigma6_min, sigma2_def, sigma2_min, &velec, &vvdw, dvdl);
683 /* Evaluate tabulated interaction without free energy */
684 fscal = nb_evaluate_single(r2, fr->tab14.scale, fr->tab14.data, qq, c6, c12, &velec, &vvdw);
687 energygrp_elec[gid] += velec;
688 energygrp_vdw[gid] += vvdw;
689 svmul(fscal, dx, dx);
697 /* Correct the shift forces using the graph */
698 ivec_sub(SHIFT_IVEC(g, ai), SHIFT_IVEC(g, aj), dt);
699 fshift_index = IVEC2IS(dt);
701 if (fshift_index != CENTRAL)
703 rvec_inc(fshift[fshift_index], dx);
704 rvec_dec(fshift[CENTRAL], dx);