-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
- *
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
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+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
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- * bugs must be traceable. We will be happy to consider code for
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- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
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*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
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+ * License along with GROMACS; if not, see
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*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * GROwing Monsters And Cloning Shrimps
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
+
+#include "gromacs/legacyheaders/sim_util.h"
+#include "config.h"
+
+#include <assert.h>
+#include <math.h>
#include <stdio.h>
+#include <string.h>
+
#ifdef HAVE_SYS_TIME_H
#include <sys/time.h>
#endif
-#include <math.h>
-#include "typedefs.h"
-#include "string2.h"
-#include "gromacs/fileio/gmxfio.h"
-#include "smalloc.h"
-#include "names.h"
-#include "gromacs/fileio/confio.h"
-#include "mvdata.h"
-#include "txtdump.h"
-#include "pbc.h"
-#include "chargegroup.h"
-#include "vec.h"
-#include "nrnb.h"
-#include "mshift.h"
-#include "mdrun.h"
-#include "sim_util.h"
-#include "update.h"
-#include "physics.h"
-#include "main.h"
-#include "mdatoms.h"
-#include "force.h"
-#include "bondf.h"
-#include "pme.h"
-#include "disre.h"
-#include "orires.h"
-#include "network.h"
-#include "calcmu.h"
-#include "constr.h"
-#include "xvgr.h"
-#include "gromacs/fileio/trnio.h"
-#include "gromacs/fileio/xtcio.h"
-#include "copyrite.h"
-#include "pull_rotation.h"
-#include "gmx_random.h"
-#include "domdec.h"
-#include "partdec.h"
-#include "gmx_wallcycle.h"
-#include "genborn.h"
-#include "nbnxn_atomdata.h"
-#include "nbnxn_search.h"
-#include "nbnxn_kernels/nbnxn_kernel_ref.h"
-#include "nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn.h"
-#include "nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.h"
-#include "nbnxn_kernels/nbnxn_kernel_gpu_ref.h"
-#include "gromacs/utility/gmxmpi.h"
+#include "gromacs/essentialdynamics/edsam.h"
+#include "gromacs/gmxlib/nonbonded/nb_free_energy.h"
+#include "gromacs/gmxlib/nonbonded/nb_kernel.h"
+#include "gromacs/imd/imd.h"
+#include "gromacs/legacyheaders/calcmu.h"
+#include "gromacs/legacyheaders/chargegroup.h"
+#include "gromacs/legacyheaders/constr.h"
+#include "gromacs/legacyheaders/copyrite.h"
+#include "gromacs/legacyheaders/disre.h"
+#include "gromacs/legacyheaders/domdec.h"
+#include "gromacs/legacyheaders/force.h"
+#include "gromacs/legacyheaders/genborn.h"
+#include "gromacs/legacyheaders/gmx_omp_nthreads.h"
+#include "gromacs/legacyheaders/mdatoms.h"
+#include "gromacs/legacyheaders/mdrun.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/nonbonded.h"
+#include "gromacs/legacyheaders/nrnb.h"
+#include "gromacs/legacyheaders/orires.h"
+#include "gromacs/legacyheaders/pme.h"
+#include "gromacs/legacyheaders/qmmm.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/update.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/listed-forces/bonded.h"
+#include "gromacs/math/units.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/mdlib/nb_verlet.h"
+#include "gromacs/mdlib/nbnxn_atomdata.h"
+#include "gromacs/mdlib/nbnxn_search.h"
+#include "gromacs/mdlib/nbnxn_cuda/nbnxn_cuda.h"
+#include "gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_data_mgmt.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_gpu_ref.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref.h"
+#include "gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.h"
+#include "gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn.h"
+#include "gromacs/pbcutil/ishift.h"
+#include "gromacs/pbcutil/mshift.h"
+#include "gromacs/pbcutil/pbc.h"
+#include "gromacs/pulling/pull.h"
+#include "gromacs/pulling/pull_rotation.h"
+#include "gromacs/timing/wallcycle.h"
#include "gromacs/timing/walltime_accounting.h"
+#include "gromacs/utility/cstringutil.h"
+#include "gromacs/utility/gmxmpi.h"
+#include "gromacs/utility/smalloc.h"
#include "adress.h"
-#include "qmmm.h"
-
-#include "nbnxn_cuda_data_mgmt.h"
-#include "nbnxn_cuda/nbnxn_cuda.h"
void print_time(FILE *out,
gmx_walltime_accounting_t walltime_accounting,
- gmx_large_int_t step,
+ gmx_int64_t step,
t_inputrec *ir,
t_commrec gmx_unused *cr)
{
}
void print_date_and_time(FILE *fplog, int nodeid, const char *title,
- const gmx_walltime_accounting_t walltime_accounting)
+ double the_time)
{
- int i;
- char timebuf[STRLEN];
char time_string[STRLEN];
- time_t tmptime;
- if (fplog)
+ if (!fplog)
{
- if (walltime_accounting != NULL)
- {
- tmptime = (time_t) walltime_accounting_get_start_time_stamp(walltime_accounting);
- gmx_ctime_r(&tmptime, timebuf, STRLEN);
- }
- else
- {
- tmptime = (time_t) gmx_gettime();
- gmx_ctime_r(&tmptime, timebuf, STRLEN);
- }
+ return;
+ }
+
+ {
+ int i;
+ char timebuf[STRLEN];
+ time_t temp_time = (time_t) the_time;
+
+ gmx_ctime_r(&temp_time, timebuf, STRLEN);
for (i = 0; timebuf[i] >= ' '; i++)
{
time_string[i] = timebuf[i];
}
time_string[i] = '\0';
-
- fprintf(fplog, "%s on node %d %s\n", title, nodeid, time_string);
}
+
+ fprintf(fplog, "%s on rank %d %s\n", title, nodeid, time_string);
+}
+
+void print_start(FILE *fplog, t_commrec *cr,
+ gmx_walltime_accounting_t walltime_accounting,
+ const char *name)
+{
+ char buf[STRLEN];
+
+ sprintf(buf, "Started %s", name);
+ print_date_and_time(fplog, cr->nodeid, buf,
+ walltime_accounting_get_start_time_stamp(walltime_accounting));
}
static void sum_forces(int start, int end, rvec f[], rvec flr[])
}
}
-static void posres_wrapper(FILE *fplog,
- int flags,
- gmx_bool bSepDVDL,
+static void posres_wrapper(int flags,
t_inputrec *ir,
t_nrnb *nrnb,
gmx_localtop_t *top,
ir->ePBC == epbcNONE ? NULL : &pbc,
lambda[efptRESTRAINT], &dvdl,
fr->rc_scaling, fr->ePBC, fr->posres_com, fr->posres_comB);
- if (bSepDVDL)
- {
- gmx_print_sepdvdl(fplog, interaction_function[F_POSRES].longname, v, dvdl);
- }
enerd->term[F_POSRES] += v;
/* If just the force constant changes, the FEP term is linear,
* but if k changes, it is not.
}
}
-static void pull_potential_wrapper(FILE *fplog,
- gmx_bool bSepDVDL,
- t_commrec *cr,
+static void fbposres_wrapper(t_inputrec *ir,
+ t_nrnb *nrnb,
+ gmx_localtop_t *top,
+ matrix box, rvec x[],
+ gmx_enerdata_t *enerd,
+ t_forcerec *fr)
+{
+ t_pbc pbc;
+ real v;
+
+ /* Flat-bottomed position restraints always require full pbc */
+ set_pbc(&pbc, ir->ePBC, box);
+ v = fbposres(top->idef.il[F_FBPOSRES].nr, top->idef.il[F_FBPOSRES].iatoms,
+ top->idef.iparams_fbposres,
+ (const rvec*)x, fr->f_novirsum, fr->vir_diag_posres,
+ ir->ePBC == epbcNONE ? NULL : &pbc,
+ fr->rc_scaling, fr->ePBC, fr->posres_com);
+ enerd->term[F_FBPOSRES] += v;
+ inc_nrnb(nrnb, eNR_FBPOSRES, top->idef.il[F_FBPOSRES].nr/2);
+}
+
+static void pull_potential_wrapper(t_commrec *cr,
t_inputrec *ir,
matrix box, rvec x[],
rvec f[],
t_mdatoms *mdatoms,
gmx_enerdata_t *enerd,
real *lambda,
- double t)
+ double t,
+ gmx_wallcycle_t wcycle)
{
t_pbc pbc;
real dvdl;
* The virial contribution is calculated directly,
* which is why we call pull_potential after calc_virial.
*/
+ wallcycle_start(wcycle, ewcPULLPOT);
set_pbc(&pbc, ir->ePBC, box);
dvdl = 0;
enerd->term[F_COM_PULL] +=
pull_potential(ir->ePull, ir->pull, mdatoms, &pbc,
cr, t, lambda[efptRESTRAINT], x, f, vir_force, &dvdl);
- if (bSepDVDL)
- {
- gmx_print_sepdvdl(fplog, "Com pull", enerd->term[F_COM_PULL], dvdl);
- }
enerd->dvdl_lin[efptRESTRAINT] += dvdl;
+ wallcycle_stop(wcycle, ewcPULLPOT);
}
-static void pme_receive_force_ener(FILE *fplog,
- gmx_bool bSepDVDL,
- t_commrec *cr,
+static void pme_receive_force_ener(t_commrec *cr,
gmx_wallcycle_t wcycle,
gmx_enerdata_t *enerd,
t_forcerec *fr)
{
- real e, v, dvdl;
+ real e_q, e_lj, v, dvdl_q, dvdl_lj;
float cycles_ppdpme, cycles_seppme;
cycles_ppdpme = wallcycle_stop(wcycle, ewcPPDURINGPME);
* forces, virial and energy from the PME nodes here.
*/
wallcycle_start(wcycle, ewcPP_PMEWAITRECVF);
- dvdl = 0;
- gmx_pme_receive_f(cr, fr->f_novirsum, fr->vir_el_recip, &e, &dvdl,
+ dvdl_q = 0;
+ dvdl_lj = 0;
+ gmx_pme_receive_f(cr, fr->f_novirsum, fr->vir_el_recip, &e_q,
+ fr->vir_lj_recip, &e_lj, &dvdl_q, &dvdl_lj,
&cycles_seppme);
- if (bSepDVDL)
- {
- gmx_print_sepdvdl(fplog, "PME mesh", e, dvdl);
- }
- enerd->term[F_COUL_RECIP] += e;
- enerd->dvdl_lin[efptCOUL] += dvdl;
+ enerd->term[F_COUL_RECIP] += e_q;
+ enerd->term[F_LJ_RECIP] += e_lj;
+ enerd->dvdl_lin[efptCOUL] += dvdl_q;
+ enerd->dvdl_lin[efptVDW] += dvdl_lj;
+
if (wcycle)
{
dd_cycles_add(cr->dd, cycles_seppme, ddCyclPME);
}
static void print_large_forces(FILE *fp, t_mdatoms *md, t_commrec *cr,
- gmx_large_int_t step, real pforce, rvec *x, rvec *f)
+ gmx_int64_t step, real pforce, rvec *x, rvec *f)
{
int i;
real pf2, fn2;
char buf[STEPSTRSIZE];
pf2 = sqr(pforce);
- for (i = md->start; i < md->start+md->homenr; i++)
+ for (i = 0; i < md->homenr; i++)
{
fn2 = norm2(f[i]);
/* We also catch NAN, if the compiler does not optimize this away. */
}
static void post_process_forces(t_commrec *cr,
- gmx_large_int_t step,
+ gmx_int64_t step,
t_nrnb *nrnb, gmx_wallcycle_t wcycle,
gmx_localtop_t *top,
matrix box, rvec x[],
}
else
{
- sum_forces(mdatoms->start, mdatoms->start+mdatoms->homenr,
+ sum_forces(0, mdatoms->homenr,
f, fr->f_novirsum);
}
if (EEL_FULL(fr->eeltype))
/* Add the mesh contribution to the virial */
m_add(vir_force, fr->vir_el_recip, vir_force);
}
+ if (EVDW_PME(fr->vdwtype))
+ {
+ /* Add the mesh contribution to the virial */
+ m_add(vir_force, fr->vir_lj_recip, vir_force);
+ }
if (debug)
{
pr_rvecs(debug, 0, "vir_force", vir_force, DIM);
gmx_enerdata_t *enerd,
int flags, int ilocality,
int clearF,
- t_nrnb *nrnb)
+ t_nrnb *nrnb,
+ gmx_wallcycle_t wcycle)
{
int nnbl, kernel_type, enr_nbnxn_kernel_ljc, enr_nbnxn_kernel_lj;
char *env;
nbvg->nbl_lists.natpair_ljq);
inc_nrnb(nrnb, enr_nbnxn_kernel_lj,
nbvg->nbl_lists.natpair_lj);
+ /* The Coulomb-only kernels are offset -eNR_NBNXN_LJ_RF+eNR_NBNXN_RF */
inc_nrnb(nrnb, enr_nbnxn_kernel_ljc-eNR_NBNXN_LJ_RF+eNR_NBNXN_RF,
nbvg->nbl_lists.natpair_q);
+
+ if (ic->vdw_modifier == eintmodFORCESWITCH)
+ {
+ /* We add up the switch cost separately */
+ inc_nrnb(nrnb, eNR_NBNXN_ADD_LJ_FSW+((flags & GMX_FORCE_ENERGY) ? 1 : 0),
+ nbvg->nbl_lists.natpair_ljq + nbvg->nbl_lists.natpair_lj);
+ }
+ if (ic->vdw_modifier == eintmodPOTSWITCH)
+ {
+ /* We add up the switch cost separately */
+ inc_nrnb(nrnb, eNR_NBNXN_ADD_LJ_PSW+((flags & GMX_FORCE_ENERGY) ? 1 : 0),
+ nbvg->nbl_lists.natpair_ljq + nbvg->nbl_lists.natpair_lj);
+ }
+ if (ic->vdwtype == evdwPME)
+ {
+ /* We add up the LJ Ewald cost separately */
+ inc_nrnb(nrnb, eNR_NBNXN_ADD_LJ_EWALD+((flags & GMX_FORCE_ENERGY) ? 1 : 0),
+ nbvg->nbl_lists.natpair_ljq + nbvg->nbl_lists.natpair_lj);
+ }
+}
+
+static void do_nb_verlet_fep(nbnxn_pairlist_set_t *nbl_lists,
+ t_forcerec *fr,
+ rvec x[],
+ rvec f[],
+ t_mdatoms *mdatoms,
+ t_lambda *fepvals,
+ real *lambda,
+ gmx_enerdata_t *enerd,
+ int flags,
+ t_nrnb *nrnb,
+ gmx_wallcycle_t wcycle)
+{
+ int donb_flags;
+ nb_kernel_data_t kernel_data;
+ real lam_i[efptNR];
+ real dvdl_nb[efptNR];
+ int th;
+ int i, j;
+
+ donb_flags = 0;
+ /* Add short-range interactions */
+ donb_flags |= GMX_NONBONDED_DO_SR;
+
+ /* Currently all group scheme kernels always calculate (shift-)forces */
+ if (flags & GMX_FORCE_FORCES)
+ {
+ donb_flags |= GMX_NONBONDED_DO_FORCE;
+ }
+ if (flags & GMX_FORCE_VIRIAL)
+ {
+ donb_flags |= GMX_NONBONDED_DO_SHIFTFORCE;
+ }
+ if (flags & GMX_FORCE_ENERGY)
+ {
+ donb_flags |= GMX_NONBONDED_DO_POTENTIAL;
+ }
+ if (flags & GMX_FORCE_DO_LR)
+ {
+ donb_flags |= GMX_NONBONDED_DO_LR;
+ }
+
+ kernel_data.flags = donb_flags;
+ kernel_data.lambda = lambda;
+ kernel_data.dvdl = dvdl_nb;
+
+ kernel_data.energygrp_elec = enerd->grpp.ener[egCOULSR];
+ kernel_data.energygrp_vdw = enerd->grpp.ener[egLJSR];
+
+ /* reset free energy components */
+ for (i = 0; i < efptNR; i++)
+ {
+ dvdl_nb[i] = 0;
+ }
+
+ assert(gmx_omp_nthreads_get(emntNonbonded) == nbl_lists->nnbl);
+
+ wallcycle_sub_start(wcycle, ewcsNONBONDED);
+#pragma omp parallel for schedule(static) num_threads(nbl_lists->nnbl)
+ for (th = 0; th < nbl_lists->nnbl; th++)
+ {
+ gmx_nb_free_energy_kernel(nbl_lists->nbl_fep[th],
+ x, f, fr, mdatoms, &kernel_data, nrnb);
+ }
+
+ if (fepvals->sc_alpha != 0)
+ {
+ enerd->dvdl_nonlin[efptVDW] += dvdl_nb[efptVDW];
+ enerd->dvdl_nonlin[efptCOUL] += dvdl_nb[efptCOUL];
+ }
+ else
+ {
+ enerd->dvdl_lin[efptVDW] += dvdl_nb[efptVDW];
+ enerd->dvdl_lin[efptCOUL] += dvdl_nb[efptCOUL];
+ }
+
+ /* If we do foreign lambda and we have soft-core interactions
+ * we have to recalculate the (non-linear) energies contributions.
+ */
+ if (fepvals->n_lambda > 0 && (flags & GMX_FORCE_DHDL) && fepvals->sc_alpha != 0)
+ {
+ kernel_data.flags = (donb_flags & ~(GMX_NONBONDED_DO_FORCE | GMX_NONBONDED_DO_SHIFTFORCE)) | GMX_NONBONDED_DO_FOREIGNLAMBDA;
+ kernel_data.lambda = lam_i;
+ kernel_data.energygrp_elec = enerd->foreign_grpp.ener[egCOULSR];
+ kernel_data.energygrp_vdw = enerd->foreign_grpp.ener[egLJSR];
+ /* Note that we add to kernel_data.dvdl, but ignore the result */
+
+ for (i = 0; i < enerd->n_lambda; i++)
+ {
+ for (j = 0; j < efptNR; j++)
+ {
+ lam_i[j] = (i == 0 ? lambda[j] : fepvals->all_lambda[j][i-1]);
+ }
+ reset_foreign_enerdata(enerd);
+#pragma omp parallel for schedule(static) num_threads(nbl_lists->nnbl)
+ for (th = 0; th < nbl_lists->nnbl; th++)
+ {
+ gmx_nb_free_energy_kernel(nbl_lists->nbl_fep[th],
+ x, f, fr, mdatoms, &kernel_data, nrnb);
+ }
+
+ sum_epot(&(enerd->foreign_grpp), enerd->foreign_term);
+ enerd->enerpart_lambda[i] += enerd->foreign_term[F_EPOT];
+ }
+ }
+
+ wallcycle_sub_stop(wcycle, ewcsNONBONDED);
+}
+
+gmx_bool use_GPU(const nonbonded_verlet_t *nbv)
+{
+ return nbv != NULL && nbv->bUseGPU;
}
void do_force_cutsVERLET(FILE *fplog, t_commrec *cr,
t_inputrec *inputrec,
- gmx_large_int_t step, t_nrnb *nrnb, gmx_wallcycle_t wcycle,
+ gmx_int64_t step, t_nrnb *nrnb, gmx_wallcycle_t wcycle,
gmx_localtop_t *top,
gmx_groups_t gmx_unused *groups,
matrix box, rvec x[], history_t *hist,
int start, homenr;
int nb_kernel_type;
double mu[2*DIM];
- gmx_bool bSepDVDL, bStateChanged, bNS, bFillGrid, bCalcCGCM, bBS;
+ gmx_bool bStateChanged, bNS, bFillGrid, bCalcCGCM, bBS;
gmx_bool bDoLongRange, bDoForces, bSepLRF, bUseGPU, bUseOrEmulGPU;
gmx_bool bDiffKernels = FALSE;
matrix boxs;
rvec vzero, box_diag;
real e, v, dvdl;
- float cycles_pme, cycles_force;
+ float cycles_pme, cycles_force, cycles_wait_gpu;
nonbonded_verlet_t *nbv;
- cycles_force = 0;
- nbv = fr->nbv;
- nb_kernel_type = fr->nbv->grp[0].kernel_type;
+ cycles_force = 0;
+ cycles_wait_gpu = 0;
+ nbv = fr->nbv;
+ nb_kernel_type = fr->nbv->grp[0].kernel_type;
- start = mdatoms->start;
+ start = 0;
homenr = mdatoms->homenr;
- bSepDVDL = (fr->bSepDVDL && do_per_step(step, inputrec->nstlog));
-
clear_mat(vir_force);
cg0 = 0;
* we do not need to worry about shifting.
*/
+ int pme_flags = 0;
+
wallcycle_start(wcycle, ewcPP_PMESENDX);
bBS = (inputrec->nwall == 2);
svmul(inputrec->wall_ewald_zfac, boxs[ZZ], boxs[ZZ]);
}
- gmx_pme_send_x(cr, bBS ? boxs : box, x,
- mdatoms->nChargePerturbed, lambda[efptCOUL],
- (flags & (GMX_FORCE_VIRIAL | GMX_FORCE_ENERGY)), step);
+ if (EEL_PME(fr->eeltype))
+ {
+ pme_flags |= GMX_PME_DO_COULOMB;
+ }
+
+ if (EVDW_PME(fr->vdwtype))
+ {
+ pme_flags |= GMX_PME_DO_LJ;
+ }
+
+ gmx_pme_send_coordinates(cr, bBS ? boxs : box, x,
+ mdatoms->nChargePerturbed, mdatoms->nTypePerturbed, lambda[efptCOUL], lambda[efptVDW],
+ (flags & (GMX_FORCE_VIRIAL | GMX_FORCE_ENERGY)),
+ pme_flags, step);
wallcycle_stop(wcycle, ewcPP_PMESENDX);
}
wallcycle_start(wcycle, ewcLAUNCH_GPU_NB);
/* launch local nonbonded F on GPU */
do_nb_verlet(fr, ic, enerd, flags, eintLocal, enbvClearFNo,
- nrnb);
+ nrnb, wcycle);
wallcycle_stop(wcycle, ewcLAUNCH_GPU_NB);
}
wallcycle_start(wcycle, ewcLAUNCH_GPU_NB);
/* launch non-local nonbonded F on GPU */
do_nb_verlet(fr, ic, enerd, flags, eintNonlocal, enbvClearFNo,
- nrnb);
+ nrnb, wcycle);
cycles_force += wallcycle_stop(wcycle, ewcLAUNCH_GPU_NB);
}
}
reset_enerdata(fr, bNS, enerd, MASTER(cr));
clear_rvecs(SHIFTS, fr->fshift);
- if (DOMAINDECOMP(cr))
+ if (DOMAINDECOMP(cr) && !(cr->duty & DUTY_PME))
{
- if (!(cr->duty & DUTY_PME))
- {
- wallcycle_start(wcycle, ewcPPDURINGPME);
- dd_force_flop_start(cr->dd, nrnb);
- }
+ wallcycle_start(wcycle, ewcPPDURINGPME);
+ dd_force_flop_start(cr->dd, nrnb);
}
if (inputrec->bRot)
}
/* We calculate the non-bonded forces, when done on the CPU, here.
- * We do this before calling do_force_lowlevel, as in there bondeds
- * forces are calculated before PME, which does communication.
- * With this order, non-bonded and bonded force calculation imbalance
- * can be balanced out by the domain decomposition load balancing.
+ * We do this before calling do_force_lowlevel, because in that
+ * function, the listed forces are calculated before PME, which
+ * does communication. With this order, non-bonded and listed
+ * force calculation imbalance can be balanced out by the domain
+ * decomposition load balancing.
*/
if (!bUseOrEmulGPU)
{
/* Maybe we should move this into do_force_lowlevel */
do_nb_verlet(fr, ic, enerd, flags, eintLocal, enbvClearFYes,
- nrnb);
+ nrnb, wcycle);
+ }
+
+ if (fr->efep != efepNO)
+ {
+ /* Calculate the local and non-local free energy interactions here.
+ * Happens here on the CPU both with and without GPU.
+ */
+ if (fr->nbv->grp[eintLocal].nbl_lists.nbl_fep[0]->nrj > 0)
+ {
+ do_nb_verlet_fep(&fr->nbv->grp[eintLocal].nbl_lists,
+ fr, x, f, mdatoms,
+ inputrec->fepvals, lambda,
+ enerd, flags, nrnb, wcycle);
+ }
+
+ if (DOMAINDECOMP(cr) &&
+ fr->nbv->grp[eintNonlocal].nbl_lists.nbl_fep[0]->nrj > 0)
+ {
+ do_nb_verlet_fep(&fr->nbv->grp[eintNonlocal].nbl_lists,
+ fr, x, f, mdatoms,
+ inputrec->fepvals, lambda,
+ enerd, flags, nrnb, wcycle);
+ }
}
if (!bUseOrEmulGPU || bDiffKernels)
{
do_nb_verlet(fr, ic, enerd, flags, eintNonlocal,
bDiffKernels ? enbvClearFYes : enbvClearFNo,
- nrnb);
+ nrnb, wcycle);
}
if (!bUseOrEmulGPU)
update_QMMMrec(cr, fr, x, mdatoms, box, top);
}
- if ((flags & GMX_FORCE_BONDED) && top->idef.il[F_POSRES].nr > 0)
+ if ((flags & GMX_FORCE_LISTED) && top->idef.il[F_POSRES].nr > 0)
{
- posres_wrapper(fplog, flags, bSepDVDL, inputrec, nrnb, top, box, x,
+ posres_wrapper(flags, inputrec, nrnb, top, box, x,
enerd, lambda, fr);
}
+ if ((flags & GMX_FORCE_LISTED) && top->idef.il[F_FBPOSRES].nr > 0)
+ {
+ fbposres_wrapper(inputrec, nrnb, top, box, x, enerd, fr);
+ }
+
/* Compute the bonded and non-bonded energies and optionally forces */
- do_force_lowlevel(fplog, step, fr, inputrec, &(top->idef),
+ do_force_lowlevel(fr, inputrec, &(top->idef),
cr, nrnb, wcycle, mdatoms,
x, hist, f, bSepLRF ? fr->f_twin : f, enerd, fcd, top, fr->born,
- &(top->atomtypes), bBornRadii, box,
+ bBornRadii, box,
inputrec->fepvals, lambda, graph, &(top->excls), fr->mu_tot,
flags, &cycles_pme);
{
if (bUseGPU)
{
+ float cycles_tmp;
+
wallcycle_start(wcycle, ewcWAIT_GPU_NB_NL);
nbnxn_cuda_wait_gpu(nbv->cu_nbv,
nbv->grp[eintNonlocal].nbat,
flags, eatNonlocal,
enerd->grpp.ener[egLJSR], enerd->grpp.ener[egCOULSR],
fr->fshift);
- cycles_force += wallcycle_stop(wcycle, ewcWAIT_GPU_NB_NL);
+ cycles_tmp = wallcycle_stop(wcycle, ewcWAIT_GPU_NB_NL);
+ cycles_wait_gpu += cycles_tmp;
+ cycles_force += cycles_tmp;
}
else
{
wallcycle_start_nocount(wcycle, ewcFORCE);
do_nb_verlet(fr, ic, enerd, flags, eintNonlocal, enbvClearFYes,
- nrnb);
+ nrnb, wcycle);
cycles_force += wallcycle_stop(wcycle, ewcFORCE);
}
wallcycle_start(wcycle, ewcNB_XF_BUF_OPS);
}
}
- if (bDoForces)
+ if (bDoForces && DOMAINDECOMP(cr))
{
/* Communicate the forces */
- if (PAR(cr))
+ wallcycle_start(wcycle, ewcMOVEF);
+ dd_move_f(cr->dd, f, fr->fshift);
+ /* Do we need to communicate the separate force array
+ * for terms that do not contribute to the single sum virial?
+ * Position restraints and electric fields do not introduce
+ * inter-cg forces, only full electrostatics methods do.
+ * When we do not calculate the virial, fr->f_novirsum = f,
+ * so we have already communicated these forces.
+ */
+ if (EEL_FULL(fr->eeltype) && cr->dd->n_intercg_excl &&
+ (flags & GMX_FORCE_VIRIAL))
{
- wallcycle_start(wcycle, ewcMOVEF);
- if (DOMAINDECOMP(cr))
- {
- dd_move_f(cr->dd, f, fr->fshift);
- /* Do we need to communicate the separate force array
- * for terms that do not contribute to the single sum virial?
- * Position restraints and electric fields do not introduce
- * inter-cg forces, only full electrostatics methods do.
- * When we do not calculate the virial, fr->f_novirsum = f,
- * so we have already communicated these forces.
- */
- if (EEL_FULL(fr->eeltype) && cr->dd->n_intercg_excl &&
- (flags & GMX_FORCE_VIRIAL))
- {
- dd_move_f(cr->dd, fr->f_novirsum, NULL);
- }
- if (bSepLRF)
- {
- /* We should not update the shift forces here,
- * since f_twin is already included in f.
- */
- dd_move_f(cr->dd, fr->f_twin, NULL);
- }
- }
- wallcycle_stop(wcycle, ewcMOVEF);
+ dd_move_f(cr->dd, fr->f_novirsum, NULL);
}
+ if (bSepLRF)
+ {
+ /* We should not update the shift forces here,
+ * since f_twin is already included in f.
+ */
+ dd_move_f(cr->dd, fr->f_twin, NULL);
+ }
+ wallcycle_stop(wcycle, ewcMOVEF);
}
if (bUseOrEmulGPU)
flags, eatLocal,
enerd->grpp.ener[egLJSR], enerd->grpp.ener[egCOULSR],
fr->fshift);
- wallcycle_stop(wcycle, ewcWAIT_GPU_NB_L);
+ cycles_wait_gpu += wallcycle_stop(wcycle, ewcWAIT_GPU_NB_L);
/* now clear the GPU outputs while we finish the step on the CPU */
wallcycle_start_nocount(wcycle, ewcFORCE);
do_nb_verlet(fr, ic, enerd, flags, eintLocal,
DOMAINDECOMP(cr) ? enbvClearFNo : enbvClearFYes,
- nrnb);
+ nrnb, wcycle);
wallcycle_stop(wcycle, ewcFORCE);
}
wallcycle_start(wcycle, ewcNB_XF_BUF_OPS);
if (wcycle)
{
dd_cycles_add(cr->dd, cycles_force-cycles_pme, ddCyclF);
+ if (bUseGPU)
+ {
+ dd_cycles_add(cr->dd, cycles_wait_gpu, ddCyclWaitGPU);
+ }
}
}
if (flags & GMX_FORCE_VIRIAL)
{
/* Calculation of the virial must be done after vsites! */
- calc_virial(mdatoms->start, mdatoms->homenr, x, f,
+ calc_virial(0, mdatoms->homenr, x, f,
vir_force, graph, box, nrnb, fr, inputrec->ePBC);
}
}
if (inputrec->ePull == epullUMBRELLA || inputrec->ePull == epullCONST_F)
{
- pull_potential_wrapper(fplog, bSepDVDL, cr, inputrec, box, x,
- f, vir_force, mdatoms, enerd, lambda, t);
+ /* Since the COM pulling is always done mass-weighted, no forces are
+ * applied to vsites and this call can be done after vsite spreading.
+ */
+ pull_potential_wrapper(cr, inputrec, box, x,
+ f, vir_force, mdatoms, enerd, lambda, t,
+ wcycle);
}
/* Add the forces from enforced rotation potentials (if any) */
wallcycle_stop(wcycle, ewcROTadd);
}
+ /* Add forces from interactive molecular dynamics (IMD), if bIMD == TRUE. */
+ IMD_apply_forces(inputrec->bIMD, inputrec->imd, cr, f, wcycle);
+
if (PAR(cr) && !(cr->duty & DUTY_PME))
{
/* In case of node-splitting, the PP nodes receive the long-range
* forces, virial and energy from the PME nodes here.
*/
- pme_receive_force_ener(fplog, bSepDVDL, cr, wcycle, enerd, fr);
+ pme_receive_force_ener(cr, wcycle, enerd, fr);
}
if (bDoForces)
void do_force_cutsGROUP(FILE *fplog, t_commrec *cr,
t_inputrec *inputrec,
- gmx_large_int_t step, t_nrnb *nrnb, gmx_wallcycle_t wcycle,
+ gmx_int64_t step, t_nrnb *nrnb, gmx_wallcycle_t wcycle,
gmx_localtop_t *top,
gmx_groups_t *groups,
matrix box, rvec x[], history_t *hist,
int cg0, cg1, i, j;
int start, homenr;
double mu[2*DIM];
- gmx_bool bSepDVDL, bStateChanged, bNS, bFillGrid, bCalcCGCM, bBS;
+ gmx_bool bStateChanged, bNS, bFillGrid, bCalcCGCM, bBS;
gmx_bool bDoLongRangeNS, bDoForces, bDoPotential, bSepLRF;
gmx_bool bDoAdressWF;
matrix boxs;
t_pbc pbc;
float cycles_pme, cycles_force;
- start = mdatoms->start;
+ start = 0;
homenr = mdatoms->homenr;
- bSepDVDL = (fr->bSepDVDL && do_per_step(step, inputrec->nstlog));
-
clear_mat(vir_force);
- if (PARTDECOMP(cr))
+ cg0 = 0;
+ if (DOMAINDECOMP(cr))
{
- pd_cg_range(cr, &cg0, &cg1);
+ cg1 = cr->dd->ncg_tot;
}
else
{
- cg0 = 0;
- if (DOMAINDECOMP(cr))
- {
- cg1 = cr->dd->ncg_tot;
- }
- else
- {
- cg1 = top->cgs.nr;
- }
- if (fr->n_tpi > 0)
- {
- cg1--;
- }
+ cg1 = top->cgs.nr;
+ }
+ if (fr->n_tpi > 0)
+ {
+ cg1--;
}
bStateChanged = (flags & GMX_FORCE_STATECHANGED);
inc_nrnb(nrnb, eNR_CGCM, homenr);
}
- if (bCalcCGCM)
+ if (bCalcCGCM && gmx_debug_at)
{
- if (PAR(cr))
- {
- move_cgcm(fplog, cr, fr->cg_cm);
- }
- if (gmx_debug_at)
- {
- pr_rvecs(debug, 0, "cgcm", fr->cg_cm, top->cgs.nr);
- }
+ pr_rvecs(debug, 0, "cgcm", fr->cg_cm, top->cgs.nr);
}
#ifdef GMX_MPI
* we do not need to worry about shifting.
*/
+ int pme_flags = 0;
+
wallcycle_start(wcycle, ewcPP_PMESENDX);
bBS = (inputrec->nwall == 2);
svmul(inputrec->wall_ewald_zfac, boxs[ZZ], boxs[ZZ]);
}
- gmx_pme_send_x(cr, bBS ? boxs : box, x,
- mdatoms->nChargePerturbed, lambda[efptCOUL],
- (flags & (GMX_FORCE_VIRIAL | GMX_FORCE_ENERGY)), step);
+ if (EEL_PME(fr->eeltype))
+ {
+ pme_flags |= GMX_PME_DO_COULOMB;
+ }
+
+ if (EVDW_PME(fr->vdwtype))
+ {
+ pme_flags |= GMX_PME_DO_LJ;
+ }
+
+ gmx_pme_send_coordinates(cr, bBS ? boxs : box, x,
+ mdatoms->nChargePerturbed, mdatoms->nTypePerturbed, lambda[efptCOUL], lambda[efptVDW],
+ (flags & (GMX_FORCE_VIRIAL | GMX_FORCE_ENERGY)),
+ pme_flags, step);
wallcycle_stop(wcycle, ewcPP_PMESENDX);
}
#endif /* GMX_MPI */
/* Communicate coordinates and sum dipole if necessary */
- if (PAR(cr))
+ if (DOMAINDECOMP(cr))
{
wallcycle_start(wcycle, ewcMOVEX);
- if (DOMAINDECOMP(cr))
- {
- dd_move_x(cr->dd, box, x);
- }
- else
- {
- move_x(cr, x, nrnb);
- }
+ dd_move_x(cr->dd, box, x);
wallcycle_stop(wcycle, ewcMOVEX);
}
x, box, fr, &top->idef, graph, fr->born);
}
- if (DOMAINDECOMP(cr))
+ if (DOMAINDECOMP(cr) && !(cr->duty & DUTY_PME))
{
- if (!(cr->duty & DUTY_PME))
- {
- wallcycle_start(wcycle, ewcPPDURINGPME);
- dd_force_flop_start(cr->dd, nrnb);
- }
+ wallcycle_start(wcycle, ewcPPDURINGPME);
+ dd_force_flop_start(cr->dd, nrnb);
}
if (inputrec->bRot)
update_QMMMrec(cr, fr, x, mdatoms, box, top);
}
- if ((flags & GMX_FORCE_BONDED) && top->idef.il[F_POSRES].nr > 0)
+ if ((flags & GMX_FORCE_LISTED) && top->idef.il[F_POSRES].nr > 0)
{
- posres_wrapper(fplog, flags, bSepDVDL, inputrec, nrnb, top, box, x,
+ posres_wrapper(flags, inputrec, nrnb, top, box, x,
enerd, lambda, fr);
}
- if ((flags & GMX_FORCE_BONDED) && top->idef.il[F_FBPOSRES].nr > 0)
+ if ((flags & GMX_FORCE_LISTED) && top->idef.il[F_FBPOSRES].nr > 0)
{
- /* Flat-bottomed position restraints always require full pbc */
- if (!(bStateChanged && bDoAdressWF))
- {
- set_pbc(&pbc, inputrec->ePBC, box);
- }
- v = fbposres(top->idef.il[F_FBPOSRES].nr, top->idef.il[F_FBPOSRES].iatoms,
- top->idef.iparams_fbposres,
- (const rvec*)x, fr->f_novirsum, fr->vir_diag_posres,
- inputrec->ePBC == epbcNONE ? NULL : &pbc,
- fr->rc_scaling, fr->ePBC, fr->posres_com);
- enerd->term[F_FBPOSRES] += v;
- inc_nrnb(nrnb, eNR_FBPOSRES, top->idef.il[F_FBPOSRES].nr/2);
+ fbposres_wrapper(inputrec, nrnb, top, box, x, enerd, fr);
}
/* Compute the bonded and non-bonded energies and optionally forces */
- do_force_lowlevel(fplog, step, fr, inputrec, &(top->idef),
+ do_force_lowlevel(fr, inputrec, &(top->idef),
cr, nrnb, wcycle, mdatoms,
x, hist, f, bSepLRF ? fr->f_twin : f, enerd, fcd, top, fr->born,
- &(top->atomtypes), bBornRadii, box,
+ bBornRadii, box,
inputrec->fepvals, lambda,
graph, &(top->excls), fr->mu_tot,
flags,
}
/* Communicate the forces */
- if (PAR(cr))
+ if (DOMAINDECOMP(cr))
{
wallcycle_start(wcycle, ewcMOVEF);
- if (DOMAINDECOMP(cr))
+ dd_move_f(cr->dd, f, fr->fshift);
+ /* Do we need to communicate the separate force array
+ * for terms that do not contribute to the single sum virial?
+ * Position restraints and electric fields do not introduce
+ * inter-cg forces, only full electrostatics methods do.
+ * When we do not calculate the virial, fr->f_novirsum = f,
+ * so we have already communicated these forces.
+ */
+ if (EEL_FULL(fr->eeltype) && cr->dd->n_intercg_excl &&
+ (flags & GMX_FORCE_VIRIAL))
{
- dd_move_f(cr->dd, f, fr->fshift);
- /* Do we need to communicate the separate force array
- * for terms that do not contribute to the single sum virial?
- * Position restraints and electric fields do not introduce
- * inter-cg forces, only full electrostatics methods do.
- * When we do not calculate the virial, fr->f_novirsum = f,
- * so we have already communicated these forces.
- */
- if (EEL_FULL(fr->eeltype) && cr->dd->n_intercg_excl &&
- (flags & GMX_FORCE_VIRIAL))
- {
- dd_move_f(cr->dd, fr->f_novirsum, NULL);
- }
- if (bSepLRF)
- {
- /* We should not update the shift forces here,
- * since f_twin is already included in f.
- */
- dd_move_f(cr->dd, fr->f_twin, NULL);
- }
+ dd_move_f(cr->dd, fr->f_novirsum, NULL);
}
- else
+ if (bSepLRF)
{
- pd_move_f(cr, f, nrnb);
- if (bSepLRF)
- {
- pd_move_f(cr, fr->f_twin, nrnb);
- }
+ /* We should not update the shift forces here,
+ * since f_twin is already included in f.
+ */
+ dd_move_f(cr->dd, fr->f_twin, NULL);
}
wallcycle_stop(wcycle, ewcMOVEF);
}
if (flags & GMX_FORCE_VIRIAL)
{
/* Calculation of the virial must be done after vsites! */
- calc_virial(mdatoms->start, mdatoms->homenr, x, f,
+ calc_virial(0, mdatoms->homenr, x, f,
vir_force, graph, box, nrnb, fr, inputrec->ePBC);
}
}
if (inputrec->ePull == epullUMBRELLA || inputrec->ePull == epullCONST_F)
{
- pull_potential_wrapper(fplog, bSepDVDL, cr, inputrec, box, x,
- f, vir_force, mdatoms, enerd, lambda, t);
+ pull_potential_wrapper(cr, inputrec, box, x,
+ f, vir_force, mdatoms, enerd, lambda, t,
+ wcycle);
}
/* Add the forces from enforced rotation potentials (if any) */
wallcycle_stop(wcycle, ewcROTadd);
}
+ /* Add forces from interactive molecular dynamics (IMD), if bIMD == TRUE. */
+ IMD_apply_forces(inputrec->bIMD, inputrec->imd, cr, f, wcycle);
+
if (PAR(cr) && !(cr->duty & DUTY_PME))
{
/* In case of node-splitting, the PP nodes receive the long-range
* forces, virial and energy from the PME nodes here.
*/
- pme_receive_force_ener(fplog, bSepDVDL, cr, wcycle, enerd, fr);
+ pme_receive_force_ener(cr, wcycle, enerd, fr);
}
if (bDoForces)
void do_force(FILE *fplog, t_commrec *cr,
t_inputrec *inputrec,
- gmx_large_int_t step, t_nrnb *nrnb, gmx_wallcycle_t wcycle,
+ gmx_int64_t step, t_nrnb *nrnb, gmx_wallcycle_t wcycle,
gmx_localtop_t *top,
gmx_groups_t *groups,
matrix box, rvec x[], history_t *hist,
t_forcerec *fr, gmx_localtop_t *top)
{
int i, m, start, end;
- gmx_large_int_t step;
+ gmx_int64_t step;
real dt = ir->delta_t;
real dvdl_dum;
rvec *savex;
snew(savex, state->natoms);
- start = md->start;
- end = md->homenr + start;
+ start = 0;
+ end = md->homenr;
if (debug)
{
/* constrain the current position */
constrain(NULL, TRUE, FALSE, constr, &(top->idef),
- ir, NULL, cr, step, 0, md,
+ ir, NULL, cr, step, 0, 1.0, md,
state->x, state->x, NULL,
fr->bMolPBC, state->box,
state->lambda[efptBONDED], &dvdl_dum,
/* also may be useful if we need the ekin from the halfstep for velocity verlet */
/* might not yet treat veta correctly */
constrain(NULL, TRUE, FALSE, constr, &(top->idef),
- ir, NULL, cr, step, 0, md,
+ ir, NULL, cr, step, 0, 1.0, md,
state->x, state->v, state->v,
fr->bMolPBC, state->box,
state->lambda[efptBONDED], &dvdl_dum,
}
dvdl_dum = 0;
constrain(NULL, TRUE, FALSE, constr, &(top->idef),
- ir, NULL, cr, step, -1, md,
+ ir, NULL, cr, step, -1, 1.0, md,
state->x, savex, NULL,
fr->bMolPBC, state->box,
state->lambda[efptBONDED], &dvdl_dum,
sfree(savex);
}
-void calc_enervirdiff(FILE *fplog, int eDispCorr, t_forcerec *fr)
+
+static void
+integrate_table(real vdwtab[], real scale, int offstart, int rstart, int rend,
+ double *enerout, double *virout)
{
- double eners[2], virs[2], enersum, virsum, y0, f, g, h;
- double r0, r1, r, rc3, rc9, ea, eb, ec, pa, pb, pc, pd;
+ double enersum, virsum;
double invscale, invscale2, invscale3;
- int ri0, ri1, ri, i, offstart, offset;
- real scale, *vdwtab, tabfactor, tmp;
+ double r, ea, eb, ec, pa, pb, pc, pd;
+ double y0, f, g, h;
+ int ri, offset, tabfactor;
+
+ invscale = 1.0/scale;
+ invscale2 = invscale*invscale;
+ invscale3 = invscale*invscale2;
+
+ /* Following summation derived from cubic spline definition,
+ * Numerical Recipies in C, second edition, p. 113-116. Exact for
+ * the cubic spline. We first calculate the negative of the
+ * energy from rvdw to rvdw_switch, assuming that g(r)=1, and then
+ * add the more standard, abrupt cutoff correction to that result,
+ * yielding the long-range correction for a switched function. We
+ * perform both the pressure and energy loops at the same time for
+ * simplicity, as the computational cost is low. */
+
+ if (offstart == 0)
+ {
+ /* Since the dispersion table has been scaled down a factor
+ * 6.0 and the repulsion a factor 12.0 to compensate for the
+ * c6/c12 parameters inside nbfp[] being scaled up (to save
+ * flops in kernels), we need to correct for this.
+ */
+ tabfactor = 6.0;
+ }
+ else
+ {
+ tabfactor = 12.0;
+ }
+
+ enersum = 0.0;
+ virsum = 0.0;
+ for (ri = rstart; ri < rend; ++ri)
+ {
+ r = ri*invscale;
+ ea = invscale3;
+ eb = 2.0*invscale2*r;
+ ec = invscale*r*r;
+
+ pa = invscale3;
+ pb = 3.0*invscale2*r;
+ pc = 3.0*invscale*r*r;
+ pd = r*r*r;
+
+ /* this "8" is from the packing in the vdwtab array - perhaps
+ should be defined? */
+
+ offset = 8*ri + offstart;
+ y0 = vdwtab[offset];
+ f = vdwtab[offset+1];
+ g = vdwtab[offset+2];
+ h = vdwtab[offset+3];
+
+ enersum += y0*(ea/3 + eb/2 + ec) + f*(ea/4 + eb/3 + ec/2) + g*(ea/5 + eb/4 + ec/3) + h*(ea/6 + eb/5 + ec/4);
+ virsum += f*(pa/4 + pb/3 + pc/2 + pd) + 2*g*(pa/5 + pb/4 + pc/3 + pd/2) + 3*h*(pa/6 + pb/5 + pc/4 + pd/3);
+ }
+ *enerout = 4.0*M_PI*enersum*tabfactor;
+ *virout = 4.0*M_PI*virsum*tabfactor;
+}
+
+void calc_enervirdiff(FILE *fplog, int eDispCorr, t_forcerec *fr)
+{
+ double eners[2], virs[2], enersum, virsum, y0, f, g, h;
+ double r0, r1, r, rc3, rc9, ea, eb, ec, pa, pb, pc, pd;
+ double invscale, invscale2, invscale3;
+ int ri0, ri1, ri, i, offstart, offset;
+ real scale, *vdwtab, tabfactor, tmp;
fr->enershiftsix = 0;
fr->enershifttwelve = 0;
eners[i] = 0;
virs[i] = 0;
}
- if ((fr->vdwtype == evdwSWITCH) || (fr->vdwtype == evdwSHIFT))
+ if ((fr->vdw_modifier == eintmodPOTSHIFT) ||
+ (fr->vdw_modifier == eintmodPOTSWITCH) ||
+ (fr->vdw_modifier == eintmodFORCESWITCH) ||
+ (fr->vdwtype == evdwSHIFT) ||
+ (fr->vdwtype == evdwSWITCH))
{
- if (fr->rvdw_switch == 0)
+ if (((fr->vdw_modifier == eintmodPOTSWITCH) ||
+ (fr->vdw_modifier == eintmodFORCESWITCH) ||
+ (fr->vdwtype == evdwSWITCH)) && fr->rvdw_switch == 0)
{
gmx_fatal(FARGS,
"With dispersion correction rvdw-switch can not be zero "
"for vdw-type = %s", evdw_names[fr->vdwtype]);
}
- scale = fr->nblists[0].table_elec_vdw.scale;
+ scale = fr->nblists[0].table_vdw.scale;
vdwtab = fr->nblists[0].table_vdw.data;
/* Round the cut-offs to exact table values for precision */
ri0 = floor(fr->rvdw_switch*scale);
ri1 = ceil(fr->rvdw*scale);
+
+ /* The code below has some support for handling force-switching, i.e.
+ * when the force (instead of potential) is switched over a limited
+ * region. This leads to a constant shift in the potential inside the
+ * switching region, which we can handle by adding a constant energy
+ * term in the force-switch case just like when we do potential-shift.
+ *
+ * For now this is not enabled, but to keep the functionality in the
+ * code we check separately for switch and shift. When we do force-switch
+ * the shifting point is rvdw_switch, while it is the cutoff when we
+ * have a classical potential-shift.
+ *
+ * For a pure potential-shift the potential has a constant shift
+ * all the way out to the cutoff, and that is it. For other forms
+ * we need to calculate the constant shift up to the point where we
+ * start modifying the potential.
+ */
+ ri0 = (fr->vdw_modifier == eintmodPOTSHIFT) ? ri1 : ri0;
+
r0 = ri0/scale;
r1 = ri1/scale;
rc3 = r0*r0*r0;
rc9 = rc3*rc3*rc3;
- if (fr->vdwtype == evdwSHIFT)
+ if ((fr->vdw_modifier == eintmodFORCESWITCH) ||
+ (fr->vdwtype == evdwSHIFT))
{
/* Determine the constant energy shift below rvdw_switch.
* Table has a scale factor since we have scaled it down to compensate
fr->enershiftsix = (real)(-1.0/(rc3*rc3)) - 6.0*vdwtab[8*ri0];
fr->enershifttwelve = (real)( 1.0/(rc9*rc3)) - 12.0*vdwtab[8*ri0 + 4];
}
+ else if (fr->vdw_modifier == eintmodPOTSHIFT)
+ {
+ fr->enershiftsix = (real)(-1.0/(rc3*rc3));
+ fr->enershifttwelve = (real)( 1.0/(rc9*rc3));
+ }
+
/* Add the constant part from 0 to rvdw_switch.
* This integration from 0 to rvdw_switch overcounts the number
* of interactions by 1, as it also counts the self interaction.
eners[0] += 4.0*M_PI*fr->enershiftsix*rc3/3.0;
eners[1] += 4.0*M_PI*fr->enershifttwelve*rc3/3.0;
- invscale = 1.0/(scale);
- invscale2 = invscale*invscale;
- invscale3 = invscale*invscale2;
-
- /* following summation derived from cubic spline definition,
- Numerical Recipies in C, second edition, p. 113-116. Exact
- for the cubic spline. We first calculate the negative of
- the energy from rvdw to rvdw_switch, assuming that g(r)=1,
- and then add the more standard, abrupt cutoff correction to
- that result, yielding the long-range correction for a
- switched function. We perform both the pressure and energy
- loops at the same time for simplicity, as the computational
- cost is low. */
-
+ /* Calculate the contribution in the range [r0,r1] where we
+ * modify the potential. For a pure potential-shift modifier we will
+ * have ri0==ri1, and there will not be any contribution here.
+ */
for (i = 0; i < 2; i++)
{
- enersum = 0.0; virsum = 0.0;
- if (i == 0)
- {
- offstart = 0;
- /* Since the dispersion table has been scaled down a factor 6.0 and the repulsion
- * a factor 12.0 to compensate for the c6/c12 parameters inside nbfp[] being scaled
- * up (to save flops in kernels), we need to correct for this.
- */
- tabfactor = 6.0;
- }
- else
- {
- offstart = 4;
- tabfactor = 12.0;
- }
- for (ri = ri0; ri < ri1; ri++)
- {
- r = ri*invscale;
- ea = invscale3;
- eb = 2.0*invscale2*r;
- ec = invscale*r*r;
-
- pa = invscale3;
- pb = 3.0*invscale2*r;
- pc = 3.0*invscale*r*r;
- pd = r*r*r;
-
- /* this "8" is from the packing in the vdwtab array - perhaps should be #define'ed? */
- offset = 8*ri + offstart;
- y0 = vdwtab[offset];
- f = vdwtab[offset+1];
- g = vdwtab[offset+2];
- h = vdwtab[offset+3];
-
- enersum += y0*(ea/3 + eb/2 + ec) + f*(ea/4 + eb/3 + ec/2) + g*(ea/5 + eb/4 + ec/3) + h*(ea/6 + eb/5 + ec/4);
- virsum += f*(pa/4 + pb/3 + pc/2 + pd) + 2*g*(pa/5 + pb/4 + pc/3 + pd/2) + 3*h*(pa/6 + pb/5 + pc/4 + pd/3);
- }
-
- enersum *= 4.0*M_PI*tabfactor;
- virsum *= 4.0*M_PI*tabfactor;
+ enersum = 0;
+ virsum = 0;
+ integrate_table(vdwtab, scale, (i == 0 ? 0 : 4), ri0, ri1, &enersum, &virsum);
eners[i] -= enersum;
virs[i] -= virsum;
}
- /* now add the correction for rvdw_switch to infinity */
+ /* Alright: Above we compensated by REMOVING the parts outside r0
+ * corresponding to the ideal VdW 1/r6 and /r12 potentials.
+ *
+ * Regardless of whether r0 is the point where we start switching,
+ * or the cutoff where we calculated the constant shift, we include
+ * all the parts we are missing out to infinity from r0 by
+ * calculating the analytical dispersion correction.
+ */
eners[0] += -4.0*M_PI/(3.0*rc3);
eners[1] += 4.0*M_PI/(9.0*rc9);
virs[0] += 8.0*M_PI/rc3;
virs[1] += -16.0*M_PI/(3.0*rc9);
}
- else if ((fr->vdwtype == evdwCUT) || (fr->vdwtype == evdwUSER))
+ else if (fr->vdwtype == evdwCUT ||
+ EVDW_PME(fr->vdwtype) ||
+ fr->vdwtype == evdwUSER)
{
if (fr->vdwtype == evdwUSER && fplog)
{
fprintf(fplog,
"WARNING: using dispersion correction with user tables\n");
}
+
+ /* Note that with LJ-PME, the dispersion correction is multiplied
+ * by the difference between the actual C6 and the value of C6
+ * that would produce the combination rule.
+ * This means the normal energy and virial difference formulas
+ * can be used here.
+ */
+
rc3 = fr->rvdw*fr->rvdw*fr->rvdw;
rc9 = rc3*rc3*rc3;
/* Contribution beyond the cut-off */
"Dispersion correction is not implemented for vdw-type = %s",
evdw_names[fr->vdwtype]);
}
+
+ /* When we deprecate the group kernels the code below can go too */
+ if (fr->vdwtype == evdwPME && fr->cutoff_scheme == ecutsGROUP)
+ {
+ /* Calculate self-interaction coefficient (assuming that
+ * the reciprocal-space contribution is constant in the
+ * region that contributes to the self-interaction).
+ */
+ fr->enershiftsix = pow(fr->ewaldcoeff_lj, 6) / 6.0;
+
+ eners[0] += -pow(sqrt(M_PI)*fr->ewaldcoeff_lj, 3)/3.0;
+ virs[0] += pow(sqrt(M_PI)*fr->ewaldcoeff_lj, 3);
+ }
+
fr->enerdiffsix = eners[0];
fr->enerdifftwelve = eners[1];
/* The 0.5 is due to the Gromacs definition of the virial */
}
}
-void calc_dispcorr(FILE *fplog, t_inputrec *ir, t_forcerec *fr,
- gmx_large_int_t step, int natoms,
+void calc_dispcorr(t_inputrec *ir, t_forcerec *fr,
+ int natoms,
matrix box, real lambda, tensor pres, tensor virial,
real *prescorr, real *enercorr, real *dvdlcorr)
{
}
}
- if (fr->bSepDVDL && do_per_step(step, ir->nstlog))
- {
- gmx_print_sepdvdl(fplog, "Dispersion correction", *enercorr, dvdlambda);
- }
if (fr->efep != efepNO)
{
*dvdlcorr += dvdlambda;
t_inputrec *inputrec,
t_nrnb nrnb[], gmx_wallcycle_t wcycle,
gmx_walltime_accounting_t walltime_accounting,
- wallclock_gpu_t *gputimes,
+ nonbonded_verlet_t *nbv,
gmx_bool bWriteStat)
{
int i, j;
print_dd_statistics(cr, inputrec, fplog);
}
-#ifdef GMX_MPI
- if (PARTDECOMP(cr))
- {
- if (MASTER(cr))
- {
- t_nrnb *nrnb_all;
- int s;
- MPI_Status stat;
-
- snew(nrnb_all, cr->nnodes);
- nrnb_all[0] = *nrnb;
- for (s = 1; s < cr->nnodes; s++)
- {
- MPI_Recv(nrnb_all[s].n, eNRNB, MPI_DOUBLE, s, 0,
- cr->mpi_comm_mysim, &stat);
- }
- pr_load(fplog, cr, nrnb_all);
- sfree(nrnb_all);
- }
- else
- {
- MPI_Send(nrnb->n, eNRNB, MPI_DOUBLE, MASTERRANK(cr), 0,
- cr->mpi_comm_mysim);
- }
- }
-#endif
-
if (SIMMASTER(cr))
{
+ wallclock_gpu_t* gputimes = use_GPU(nbv) ?
+ nbnxn_cuda_get_timings(nbv->cu_nbv) : NULL;
wallcycle_print(fplog, cr->nnodes, cr->npmenodes,
elapsed_time_over_all_ranks,
wcycle, gputimes);
t_nrnb *nrnb, gmx_mtop_t *mtop,
gmx_update_t *upd,
int nfile, const t_filenm fnm[],
- gmx_mdoutf_t **outf, t_mdebin **mdebin,
+ gmx_mdoutf_t *outf, t_mdebin **mdebin,
tensor force_vir, tensor shake_vir, rvec mu_tot,
- gmx_bool *bSimAnn, t_vcm **vcm, unsigned long Flags)
+ gmx_bool *bSimAnn, t_vcm **vcm, unsigned long Flags,
+ gmx_wallcycle_t wcycle)
{
int i, j, n;
real tmpt, mod;
{
please_cite(fplog, "Bussi2007a");
}
+ if (ir->eI == eiSD1)
+ {
+ please_cite(fplog, "Goga2012");
+ }
}
init_nrnb(nrnb);
if (nfile != -1)
{
- *outf = init_mdoutf(nfile, fnm, Flags, cr, ir, oenv);
+ *outf = init_mdoutf(fplog, nfile, fnm, Flags, cr, ir, mtop, oenv, wcycle);
- *mdebin = init_mdebin((Flags & MD_APPENDFILES) ? NULL : (*outf)->fp_ene,
- mtop, ir, (*outf)->fp_dhdl);
+ *mdebin = init_mdebin((Flags & MD_APPENDFILES) ? NULL : mdoutf_get_fp_ene(*outf),
+ mtop, ir, mdoutf_get_fp_dhdl(*outf));
}
if (ir->bAdress)
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff