gmx_bool constrain(FILE *fplog, gmx_bool bLog, gmx_bool bEner,
struct gmx_constr *constr,
t_idef *idef, t_inputrec *ir, gmx_ekindata_t *ekind,
t_commrec *cr,
gmx_int64_t step, int delta_step,
t_mdatoms *md,
rvec *x, rvec *xprime, rvec *min_proj,
gmx_bool bMolPBC, matrix box,
real lambda, real *dvdlambda,
rvec *v, tensor *vir,
t_nrnb *nrnb, int econq, gmx_bool bPscal,
real veta, real vetanew)
{
gmx_bool bOK, bDump;
int start, homenr, nrend;
int i, j, d;
int ncons, settle_error;
tensor vir_r_m_dr;
rvec *vstor;
real invdt, vir_fac, t;
t_ilist *settle;
int nsettle;
t_pbc pbc, *pbc_null;
char buf[22];
t_vetavars vetavar;
int nth, th;
if (econq == econqForceDispl && !EI_ENERGY_MINIMIZATION(ir->eI))
{
gmx_incons("constrain called for forces displacements while not doing energy minimization, can not do this while the LINCS and SETTLE constraint connection matrices are mass weighted");
}
bOK = TRUE;
bDump = FALSE;
start = 0;
homenr = md->homenr;
nrend = start+homenr;
/* set constants for pressure control integration */
init_vetavars(&vetavar, econq != econqCoord,
veta, vetanew, ir, ekind, bPscal);
if (ir->delta_t == 0)
{
invdt = 0;
}
else
{
invdt = 1/ir->delta_t;
}
if (ir->efep != efepNO && EI_DYNAMICS(ir->eI))
{
/* Set the constraint lengths for the step at which this configuration
* is meant to be. The invmasses should not be changed.
*/
lambda += delta_step*ir->fepvals->delta_lambda;
}
if (vir != NULL)
{
clear_mat(vir_r_m_dr);
}
where();
settle = &idef->il[F_SETTLE];
nsettle = settle->nr/(1+NRAL(F_SETTLE));
if (nsettle > 0)
{
nth = gmx_omp_nthreads_get(emntSETTLE);
}
else
{
nth = 1;
}
if (nth > 1 && constr->vir_r_m_dr_th == NULL)
{
snew(constr->vir_r_m_dr_th, nth);
snew(constr->settle_error, nth);
}
settle_error = -1;
/* We do not need full pbc when constraints do not cross charge groups,
* i.e. when dd->constraint_comm==NULL.
* Note that PBC for constraints is different from PBC for bondeds.
* For constraints there is both forward and backward communication.
*/
if (ir->ePBC != epbcNONE &&
(cr->dd || bMolPBC) && !(cr->dd && cr->dd->constraint_comm == NULL))
{
/* With pbc=screw the screw has been changed to a shift
* by the constraint coordinate communication routine,
* so that here we can use normal pbc.
*/
pbc_null = set_pbc_dd(&pbc, ir->ePBC, cr->dd, FALSE, box);
}
else
{
pbc_null = NULL;
}
/* Communicate the coordinates required for the non-local constraints
* for LINCS and/or SETTLE.
*/
if (cr->dd)
{
dd_move_x_constraints(cr->dd, box, x, xprime, econq == econqCoord);
}
if (constr->lincsd != NULL)
{
bOK = constrain_lincs(fplog, bLog, bEner, ir, step, constr->lincsd, md, cr,
x, xprime, min_proj,
box, pbc_null, lambda, dvdlambda,
invdt, v, vir != NULL, vir_r_m_dr,
econq, nrnb,
constr->maxwarn, &constr->warncount_lincs);
if (!bOK && constr->maxwarn >= 0)
{
if (fplog != NULL)
{
fprintf(fplog, "Constraint error in algorithm %s at step %s\n",
econstr_names[econtLINCS], gmx_step_str(step, buf));
}
bDump = TRUE;
}
}
if (constr->nblocks > 0)
{
switch (econq)
{
case (econqCoord):
bOK = bshakef(fplog, constr->shaked,
md->invmass, constr->nblocks, constr->sblock,
idef, ir, x, xprime, nrnb,
constr->lagr, lambda, dvdlambda,
invdt, v, vir != NULL, vir_r_m_dr,
constr->maxwarn >= 0, econq, &vetavar);
break;
case (econqVeloc):
bOK = bshakef(fplog, constr->shaked,
md->invmass, constr->nblocks, constr->sblock,
idef, ir, x, min_proj, nrnb,
constr->lagr, lambda, dvdlambda,
invdt, NULL, vir != NULL, vir_r_m_dr,
constr->maxwarn >= 0, econq, &vetavar);
break;
default:
gmx_fatal(FARGS, "Internal error, SHAKE called for constraining something else than coordinates");
break;
}
if (!bOK && constr->maxwarn >= 0)
{
if (fplog != NULL)
{
fprintf(fplog, "Constraint error in algorithm %s at step %s\n",
econstr_names[econtSHAKE], gmx_step_str(step, buf));
}
bDump = TRUE;
}
}
if (nsettle > 0)
{
int calcvir_atom_end;
if (vir == NULL)
{
calcvir_atom_end = 0;
}
else
{
calcvir_atom_end = md->homenr;
}
switch (econq)
{
case econqCoord:
#pragma omp parallel for num_threads(nth) schedule(static)
for (th = 0; th < nth; th++)
{
int start_th, end_th;
if (th > 0)
{
clear_mat(constr->vir_r_m_dr_th[th]);
}
start_th = (nsettle* th )/nth;
end_th = (nsettle*(th+1))/nth;
if (start_th >= 0 && end_th - start_th > 0)
{
csettle(constr->settled,
end_th-start_th,
settle->iatoms+start_th*(1+NRAL(F_SETTLE)),
pbc_null,
x[0], xprime[0],
invdt, v ? v[0] : NULL, calcvir_atom_end,
th == 0 ? vir_r_m_dr : constr->vir_r_m_dr_th[th],
th == 0 ? &settle_error : &constr->settle_error[th],
&vetavar);
}
}
inc_nrnb(nrnb, eNR_SETTLE, nsettle);
if (v != NULL)
{
inc_nrnb(nrnb, eNR_CONSTR_V, nsettle*3);
}
if (vir != NULL)
{
inc_nrnb(nrnb, eNR_CONSTR_VIR, nsettle*3);
}
break;
case econqVeloc:
case econqDeriv:
case econqForce:
case econqForceDispl:
#pragma omp parallel for num_threads(nth) schedule(static)
for (th = 0; th < nth; th++)
{
int start_th, end_th;
if (th > 0)
{
clear_mat(constr->vir_r_m_dr_th[th]);
}
start_th = (nsettle* th )/nth;
end_th = (nsettle*(th+1))/nth;
if (start_th >= 0 && end_th - start_th > 0)
{
settle_proj(constr->settled, econq,
end_th-start_th,
settle->iatoms+start_th*(1+NRAL(F_SETTLE)),
pbc_null,
x,
xprime, min_proj, calcvir_atom_end,
th == 0 ? vir_r_m_dr : constr->vir_r_m_dr_th[th],
&vetavar);
}
}
/* This is an overestimate */
inc_nrnb(nrnb, eNR_SETTLE, nsettle);
break;
case econqDeriv_FlexCon:
/* Nothing to do, since the are no flexible constraints in settles */
break;
default:
gmx_incons("Unknown constraint quantity for settle");
}
}
if (settle->nr > 0)
{
/* Combine virial and error info of the other threads */
for (i = 1; i < nth; i++)
{
m_add(vir_r_m_dr, constr->vir_r_m_dr_th[i], vir_r_m_dr);
settle_error = constr->settle_error[i];
}
if (econq == econqCoord && settle_error >= 0)
{
bOK = FALSE;
if (constr->maxwarn >= 0)
{
char buf[256];
sprintf(buf,
"\nstep " "%"GMX_PRId64 ": Water molecule starting at atom %d can not be "
"settled.\nCheck for bad contacts and/or reduce the timestep if appropriate.\n",
step, ddglatnr(cr->dd, settle->iatoms[settle_error*(1+NRAL(F_SETTLE))+1]));
if (fplog)
{
fprintf(fplog, "%s", buf);
}
fprintf(stderr, "%s", buf);
constr->warncount_settle++;
if (constr->warncount_settle > constr->maxwarn)
{
too_many_constraint_warnings(-1, constr->warncount_settle);
}
bDump = TRUE;
}
}
}
free_vetavars(&vetavar);
if (vir != NULL)
{
switch (econq)
{
case econqCoord:
vir_fac = 0.5/(ir->delta_t*ir->delta_t);
break;
case econqVeloc:
vir_fac = 0.5/ir->delta_t;
break;
case econqForce:
case econqForceDispl:
vir_fac = 0.5;
break;
default:
vir_fac = 0;
gmx_incons("Unsupported constraint quantity for virial");
}
if (EI_VV(ir->eI))
{
vir_fac *= 2; /* only constraining over half the distance here */
}
for (i = 0; i < DIM; i++)
{
for (j = 0; j < DIM; j++)
{
(*vir)[i][j] = vir_fac*vir_r_m_dr[i][j];
}
}
}
if (bDump)
{
dump_confs(fplog, step, constr->warn_mtop, start, homenr, cr, x, xprime, box);
}
if (econq == econqCoord)
{
if (ir->ePull == epullCONSTRAINT)
{
if (EI_DYNAMICS(ir->eI))
{
t = ir->init_t + (step + delta_step)*ir->delta_t;
}
else
{
t = ir->init_t;
}
set_pbc(&pbc, ir->ePBC, box);
pull_constraint(ir->pull, md, &pbc, cr, ir->delta_t, t, x, xprime, v, *vir);
}
if (constr->ed && delta_step > 0)
{
/* apply the essential dynamcs constraints here */
do_edsam(ir, step, cr, xprime, v, box, constr->ed);
}
}
return bOK;
}
void update_QMMMrec(t_commrec *cr,
t_forcerec *fr,
rvec x[],
t_mdatoms *md,
matrix box,
gmx_localtop_t *top)
{
/* updates the coordinates of both QM atoms and MM atoms and stores
* them in the QMMMrec.
*
* NOTE: is NOT yet working if there are no PBC. Also in ns.c, simple
* ns needs to be fixed!
*/
int
mm_max=0,mm_nr=0,mm_nr_new,i,j,is,k,shift;
t_j_particle
*mm_j_particles=NULL,*qm_i_particles=NULL;
t_QMMMrec
*qr;
t_nblist
QMMMlist;
rvec
dx,crd;
int
*MMatoms;
t_QMrec
*qm;
t_MMrec
*mm;
t_pbc
pbc;
int
*parallelMMarray=NULL;
real
c12au,c6au;
c6au = (HARTREE2KJ*AVOGADRO*pow(BOHR2NM,6));
c12au = (HARTREE2KJ*AVOGADRO*pow(BOHR2NM,12));
/* every cpu has this array. On every processor we fill this array
* with 1's and 0's. 1's indicate the atoms is a QM atom on the
* current cpu in a later stage these arrays are all summed. indexes
* > 0 indicate the atom is a QM atom. Every node therefore knows
* whcih atoms are part of the QM subsystem.
*/
/* copy some pointers */
qr = fr->qr;
mm = qr->mm;
QMMMlist = fr->QMMMlist;
/* init_pbc(box); needs to be called first, see pbc.h */
set_pbc_dd(&pbc,fr->ePBC,DOMAINDECOMP(cr) ? cr->dd : NULL,FALSE,box);
/* only in standard (normal) QMMM we need the neighbouring MM
* particles to provide a electric field of point charges for the QM
* atoms.
*/
if(qr->QMMMscheme==eQMMMschemenormal){ /* also implies 1 QM-layer */
/* we NOW create/update a number of QMMMrec entries:
*
* 1) the shiftQM, containing the shifts of the QM atoms
*
* 2) the indexMM array, containing the index of the MM atoms
*
* 3) the shiftMM, containing the shifts of the MM atoms
*
* 4) the shifted coordinates of the MM atoms
*
* the shifts are used for computing virial of the QM/MM particles.
*/
qm = qr->qm[0]; /* in case of normal QMMM, there is only one group */
snew(qm_i_particles,QMMMlist.nri);
if(QMMMlist.nri){
qm_i_particles[0].shift = XYZ2IS(0,0,0);
for(i=0;i<QMMMlist.nri;i++){
qm_i_particles[i].j = QMMMlist.iinr[i];
if(i){
qm_i_particles[i].shift = pbc_dx_aiuc(&pbc,x[QMMMlist.iinr[0]],
x[QMMMlist.iinr[i]],dx);
}
/* However, since nri >= nrQMatoms, we do a quicksort, and throw
* out double, triple, etc. entries later, as we do for the MM
* list too.
*/
/* compute the shift for the MM j-particles with respect to
* the QM i-particle and store them.
*/
crd[0] = IS2X(QMMMlist.shift[i]) + IS2X(qm_i_particles[i].shift);
crd[1] = IS2Y(QMMMlist.shift[i]) + IS2Y(qm_i_particles[i].shift);
crd[2] = IS2Z(QMMMlist.shift[i]) + IS2Z(qm_i_particles[i].shift);
is = XYZ2IS(crd[0],crd[1],crd[2]);
for(j=QMMMlist.jindex[i];
j<QMMMlist.jindex[i+1];
j++){
if(mm_nr >= mm_max){
mm_max += 1000;
srenew(mm_j_particles,mm_max);
}
mm_j_particles[mm_nr].j = QMMMlist.jjnr[j];
mm_j_particles[mm_nr].shift = is;
mm_nr++;
}
}
/* quicksort QM and MM shift arrays and throw away multiple entries */
qsort(qm_i_particles,QMMMlist.nri,
(size_t)sizeof(qm_i_particles[0]),
struct_comp);
qsort(mm_j_particles,mm_nr,
(size_t)sizeof(mm_j_particles[0]),
struct_comp);
/* remove multiples in the QM shift array, since in init_QMMM() we
* went through the atom numbers from 0 to md.nr, the order sorted
* here matches the one of QMindex already.
*/
j=0;
for(i=0;i<QMMMlist.nri;i++){
if (i==0 || qm_i_particles[i].j!=qm_i_particles[i-1].j){
qm_i_particles[j++] = qm_i_particles[i];
}
}
mm_nr_new = 0;
if(qm->bTS||qm->bOPT){
/* only remove double entries for the MM array */
for(i=0;i<mm_nr;i++){
if((i==0 || mm_j_particles[i].j!=mm_j_particles[i-1].j)
&& !md->bQM[mm_j_particles[i].j]){
mm_j_particles[mm_nr_new++] = mm_j_particles[i];
}
}
}
/* we also remove mm atoms that have no charges!
* actually this is already done in the ns.c
*/
else{
for(i=0;i<mm_nr;i++){
if((i==0 || mm_j_particles[i].j!=mm_j_particles[i-1].j)
&& !md->bQM[mm_j_particles[i].j]
&& (md->chargeA[mm_j_particles[i].j]
|| (md->chargeB && md->chargeB[mm_j_particles[i].j]))) {
mm_j_particles[mm_nr_new++] = mm_j_particles[i];
}
}
}
mm_nr = mm_nr_new;
/* store the data retrieved above into the QMMMrec
*/
k=0;
/* Keep the compiler happy,
* shift will always be set in the loop for i=0
*/
shift = 0;
for(i=0;i<qm->nrQMatoms;i++){
/* not all qm particles might have appeared as i
* particles. They might have been part of the same charge
* group for instance.
*/
if (qm->indexQM[i] == qm_i_particles[k].j) {
shift = qm_i_particles[k++].shift;
}
/* use previous shift, assuming they belong the same charge
* group anyway,
*/
qm->shiftQM[i] = shift;
}
}
/* parallel excecution */
if(PAR(cr)){
snew(parallelMMarray,2*(md->nr));
/* only MM particles have a 1 at their atomnumber. The second part
* of the array contains the shifts. Thus:
* p[i]=1/0 depending on wether atomnumber i is a MM particle in the QM
* step or not. p[i+md->nr] is the shift of atomnumber i.
*/
for(i=0;i<2*(md->nr);i++){
parallelMMarray[i]=0;
}
for(i=0;i<mm_nr;i++){
parallelMMarray[mm_j_particles[i].j]=1;
parallelMMarray[mm_j_particles[i].j+(md->nr)]=mm_j_particles[i].shift;
}
gmx_sumi(md->nr,parallelMMarray,cr);
mm_nr=0;
mm_max = 0;
for(i=0;i<md->nr;i++){
if(parallelMMarray[i]){
if(mm_nr >= mm_max){
mm_max += 1000;
srenew(mm->indexMM,mm_max);
srenew(mm->shiftMM,mm_max);
}
mm->indexMM[mm_nr] = i;
mm->shiftMM[mm_nr++]= parallelMMarray[i+md->nr]/parallelMMarray[i];
}
}
mm->nrMMatoms=mm_nr;
free(parallelMMarray);
}
/* serial execution */
else{
mm->nrMMatoms = mm_nr;
srenew(mm->shiftMM,mm_nr);
srenew(mm->indexMM,mm_nr);
for(i=0;i<mm_nr;i++){
mm->indexMM[i]=mm_j_particles[i].j;
mm->shiftMM[i]=mm_j_particles[i].shift;
}
}
/* (re) allocate memory for the MM coordiate array. The QM
* coordinate array was already allocated in init_QMMM, and is
* only (re)filled in the update_QMMM_coordinates routine
*/
srenew(mm->xMM,mm->nrMMatoms);
/* now we (re) fill the array that contains the MM charges with
* the forcefield charges. If requested, these charges will be
* scaled by a factor
*/
srenew(mm->MMcharges,mm->nrMMatoms);
for(i=0;i<mm->nrMMatoms;i++){/* no free energy yet */
mm->MMcharges[i]=md->chargeA[mm->indexMM[i]]*mm->scalefactor;
}
if(qm->bTS||qm->bOPT){
/* store (copy) the c6 and c12 parameters into the MMrec struct
*/
srenew(mm->c6,mm->nrMMatoms);
srenew(mm->c12,mm->nrMMatoms);
for (i=0;i<mm->nrMMatoms;i++){
mm->c6[i] = C6(fr->nbfp,top->idef.atnr,
md->typeA[mm->indexMM[i]],
md->typeA[mm->indexMM[i]])/c6au;
mm->c12[i] =C12(fr->nbfp,top->idef.atnr,
md->typeA[mm->indexMM[i]],
md->typeA[mm->indexMM[i]])/c12au;
}
punch_QMMM_excl(qr->qm[0],mm,&(top->excls));
}
/* the next routine fills the coordinate fields in the QMMM rec of
* both the qunatum atoms and the MM atoms, using the shifts
* calculated above.
*/
update_QMMM_coord(x,fr,qr->qm[0],qr->mm);
free(qm_i_particles);
free(mm_j_particles);
}
else { /* ONIOM */ /* ????? */
mm->nrMMatoms=0;
/* do for each layer */
for (j=0;j<qr->nrQMlayers;j++){
qm = qr->qm[j];
qm->shiftQM[0]=XYZ2IS(0,0,0);
for(i=1;i<qm->nrQMatoms;i++){
qm->shiftQM[i] = pbc_dx_aiuc(&pbc,x[qm->indexQM[0]],x[qm->indexQM[i]],
dx);
}
update_QMMM_coord(x,fr,qm,mm);
}
}
} /* update_QMMM_rec */
void do_force_lowlevel(FILE *fplog, gmx_large_int_t step,
t_forcerec *fr, t_inputrec *ir,
t_idef *idef, t_commrec *cr,
t_nrnb *nrnb, gmx_wallcycle_t wcycle,
t_mdatoms *md,
t_grpopts *opts,
rvec x[], history_t *hist,
rvec f[],
rvec f_longrange[],
gmx_enerdata_t *enerd,
t_fcdata *fcd,
gmx_mtop_t *mtop,
gmx_localtop_t *top,
gmx_genborn_t *born,
t_atomtypes *atype,
gmx_bool bBornRadii,
matrix box,
t_lambda *fepvals,
real *lambda,
t_graph *graph,
t_blocka *excl,
rvec mu_tot[],
int flags,
float *cycles_pme)
{
int i, j, status;
int donb_flags;
gmx_bool bDoEpot, bSepDVDL, bSB;
int pme_flags;
matrix boxs;
rvec box_size;
real Vsr, Vlr, Vcorr = 0;
t_pbc pbc;
real dvdgb;
char buf[22];
double clam_i, vlam_i;
real dvdl_dum[efptNR], dvdl, dvdl_nb[efptNR], lam_i[efptNR];
real dvdlsum;
#ifdef GMX_MPI
double t0 = 0.0, t1, t2, t3; /* time measurement for coarse load balancing */
#endif
#define PRINT_SEPDVDL(s, v, dvdlambda) if (bSepDVDL) {fprintf(fplog, sepdvdlformat, s, v, dvdlambda); }
GMX_MPE_LOG(ev_force_start);
set_pbc(&pbc, fr->ePBC, box);
/* reset free energy components */
for (i = 0; i < efptNR; i++)
{
dvdl_nb[i] = 0;
dvdl_dum[i] = 0;
}
/* Reset box */
for (i = 0; (i < DIM); i++)
{
box_size[i] = box[i][i];
}
bSepDVDL = (fr->bSepDVDL && do_per_step(step, ir->nstlog));
debug_gmx();
/* do QMMM first if requested */
if (fr->bQMMM)
{
enerd->term[F_EQM] = calculate_QMMM(cr, x, f, fr, md);
}
if (bSepDVDL)
{
fprintf(fplog, "Step %s: non-bonded V and dVdl for node %d:\n",
gmx_step_str(step, buf), cr->nodeid);
}
/* Call the short range functions all in one go. */
GMX_MPE_LOG(ev_do_fnbf_start);
#ifdef GMX_MPI
/*#define TAKETIME ((cr->npmenodes) && (fr->timesteps < 12))*/
#define TAKETIME FALSE
if (TAKETIME)
{
MPI_Barrier(cr->mpi_comm_mygroup);
t0 = MPI_Wtime();
}
#endif
if (ir->nwall)
{
/* foreign lambda component for walls */
dvdl = do_walls(ir, fr, box, md, x, f, lambda[efptVDW],
enerd->grpp.ener[egLJSR], nrnb);
PRINT_SEPDVDL("Walls", 0.0, dvdl);
enerd->dvdl_lin[efptVDW] += dvdl;
}
/* If doing GB, reset dvda and calculate the Born radii */
if (ir->implicit_solvent)
{
wallcycle_sub_start(wcycle, ewcsNONBONDED);
for (i = 0; i < born->nr; i++)
{
fr->dvda[i] = 0;
}
if (bBornRadii)
{
calc_gb_rad(cr, fr, ir, top, atype, x, &(fr->gblist), born, md, nrnb);
}
wallcycle_sub_stop(wcycle, ewcsNONBONDED);
}
where();
/* We only do non-bonded calculation with group scheme here, the verlet
* calls are done from do_force_cutsVERLET(). */
if (fr->cutoff_scheme == ecutsGROUP && (flags & GMX_FORCE_NONBONDED))
{
donb_flags = 0;
/* Add short-range interactions */
donb_flags |= GMX_NONBONDED_DO_SR;
if (flags & GMX_FORCE_FORCES)
{
donb_flags |= GMX_NONBONDED_DO_FORCE;
}
if (flags & GMX_FORCE_ENERGY)
{
donb_flags |= GMX_NONBONDED_DO_POTENTIAL;
}
if (flags & GMX_FORCE_DO_LR)
{
donb_flags |= GMX_NONBONDED_DO_LR;
}
wallcycle_sub_start(wcycle, ewcsNONBONDED);
do_nonbonded(cr, fr, x, f, f_longrange, md, excl,
&enerd->grpp, box_size, nrnb,
lambda, dvdl_nb, -1, -1, donb_flags);
/* 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)
{
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);
do_nonbonded(cr, fr, x, f, f_longrange, md, excl,
&(enerd->foreign_grpp), box_size, nrnb,
lam_i, dvdl_dum, -1, -1,
(donb_flags & ~GMX_NONBONDED_DO_FORCE) | GMX_NONBONDED_DO_FOREIGNLAMBDA);
sum_epot(&ir->opts, &(enerd->foreign_grpp), enerd->foreign_term);
enerd->enerpart_lambda[i] += enerd->foreign_term[F_EPOT];
}
}
wallcycle_sub_stop(wcycle, ewcsNONBONDED);
where();
}
/* If we are doing GB, calculate bonded forces and apply corrections
* to the solvation forces */
/* MRS: Eventually, many need to include free energy contribution here! */
if (ir->implicit_solvent)
{
wallcycle_sub_start(wcycle, ewcsBONDED);
calc_gb_forces(cr, md, born, top, atype, x, f, fr, idef,
ir->gb_algorithm, ir->sa_algorithm, nrnb, bBornRadii, &pbc, graph, enerd);
wallcycle_sub_stop(wcycle, ewcsBONDED);
}
#ifdef GMX_MPI
if (TAKETIME)
{
t1 = MPI_Wtime();
fr->t_fnbf += t1-t0;
}
#endif
if (fepvals->sc_alpha != 0)
{
enerd->dvdl_nonlin[efptVDW] += dvdl_nb[efptVDW];
}
else
{
enerd->dvdl_lin[efptVDW] += dvdl_nb[efptVDW];
}
if (fepvals->sc_alpha != 0)
/* even though coulomb part is linear, we already added it, beacuse we
need to go through the vdw calculation anyway */
{
enerd->dvdl_nonlin[efptCOUL] += dvdl_nb[efptCOUL];
}
else
{
enerd->dvdl_lin[efptCOUL] += dvdl_nb[efptCOUL];
}
Vsr = 0;
if (bSepDVDL)
{
for (i = 0; i < enerd->grpp.nener; i++)
{
Vsr +=
(fr->bBHAM ?
enerd->grpp.ener[egBHAMSR][i] :
enerd->grpp.ener[egLJSR][i])
+ enerd->grpp.ener[egCOULSR][i] + enerd->grpp.ener[egGB][i];
}
dvdlsum = dvdl_nb[efptVDW] + dvdl_nb[efptCOUL];
PRINT_SEPDVDL("VdW and Coulomb SR particle-p.", Vsr, dvdlsum);
}
debug_gmx();
GMX_MPE_LOG(ev_do_fnbf_finish);
if (debug)
{
pr_rvecs(debug, 0, "fshift after SR", fr->fshift, SHIFTS);
}
/* Shift the coordinates. Must be done before bonded forces and PPPM,
* but is also necessary for SHAKE and update, therefore it can NOT
* go when no bonded forces have to be evaluated.
*/
/* Here sometimes we would not need to shift with NBFonly,
* but we do so anyhow for consistency of the returned coordinates.
*/
if (graph)
{
shift_self(graph, box, x);
if (TRICLINIC(box))
{
inc_nrnb(nrnb, eNR_SHIFTX, 2*graph->nnodes);
}
else
{
inc_nrnb(nrnb, eNR_SHIFTX, graph->nnodes);
}
}
/* Check whether we need to do bondeds or correct for exclusions */
if (fr->bMolPBC &&
((flags & GMX_FORCE_BONDED)
|| EEL_RF(fr->eeltype) || EEL_FULL(fr->eeltype)))
{
/* Since all atoms are in the rectangular or triclinic unit-cell,
* only single box vector shifts (2 in x) are required.
*/
set_pbc_dd(&pbc, fr->ePBC, cr->dd, TRUE, box);
}
debug_gmx();
if (flags & GMX_FORCE_BONDED)
{
GMX_MPE_LOG(ev_calc_bonds_start);
wallcycle_sub_start(wcycle, ewcsBONDED);
calc_bonds(fplog, cr->ms,
idef, x, hist, f, fr, &pbc, graph, enerd, nrnb, lambda, md, fcd,
DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL, atype, born,
flags,
fr->bSepDVDL && do_per_step(step, ir->nstlog), step);
/* Check if we have to determine energy differences
* at foreign lambda's.
*/
if (fepvals->n_lambda > 0 && (flags & GMX_FORCE_DHDL) &&
idef->ilsort != ilsortNO_FE)
{
if (idef->ilsort != ilsortFE_SORTED)
{
gmx_incons("The bonded interactions are not sorted for free energy");
}
for (i = 0; i < enerd->n_lambda; i++)
{
reset_foreign_enerdata(enerd);
for (j = 0; j < efptNR; j++)
{
lam_i[j] = (i == 0 ? lambda[j] : fepvals->all_lambda[j][i-1]);
}
calc_bonds_lambda(fplog, idef, x, fr, &pbc, graph, &(enerd->foreign_grpp), enerd->foreign_term, nrnb, lam_i, md,
fcd, DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL);
sum_epot(&ir->opts, &(enerd->foreign_grpp), enerd->foreign_term);
enerd->enerpart_lambda[i] += enerd->foreign_term[F_EPOT];
}
}
debug_gmx();
GMX_MPE_LOG(ev_calc_bonds_finish);
wallcycle_sub_stop(wcycle, ewcsBONDED);
}
where();
*cycles_pme = 0;
if (EEL_FULL(fr->eeltype))
{
bSB = (ir->nwall == 2);
if (bSB)
{
copy_mat(box, boxs);
svmul(ir->wall_ewald_zfac, boxs[ZZ], boxs[ZZ]);
box_size[ZZ] *= ir->wall_ewald_zfac;
}
clear_mat(fr->vir_el_recip);
if (fr->bEwald)
{
Vcorr = 0;
dvdl = 0;
/* With the Verlet scheme exclusion forces are calculated
* in the non-bonded kernel.
*/
/* The TPI molecule does not have exclusions with the rest
* of the system and no intra-molecular PME grid contributions
* will be calculated in gmx_pme_calc_energy.
*/
if ((ir->cutoff_scheme == ecutsGROUP && fr->n_tpi == 0) ||
ir->ewald_geometry != eewg3D ||
ir->epsilon_surface != 0)
{
int nthreads, t;
wallcycle_sub_start(wcycle, ewcsEWALD_CORRECTION);
if (fr->n_tpi > 0)
{
gmx_fatal(FARGS, "TPI with PME currently only works in a 3D geometry with tin-foil boundary conditions");
}
nthreads = gmx_omp_nthreads_get(emntBonded);
#pragma omp parallel for num_threads(nthreads) schedule(static)
for (t = 0; t < nthreads; t++)
{
int s, e, i;
rvec *fnv;
tensor *vir;
real *Vcorrt, *dvdlt;
if (t == 0)
{
fnv = fr->f_novirsum;
vir = &fr->vir_el_recip;
Vcorrt = &Vcorr;
dvdlt = &dvdl;
}
else
{
fnv = fr->f_t[t].f;
vir = &fr->f_t[t].vir;
Vcorrt = &fr->f_t[t].Vcorr;
dvdlt = &fr->f_t[t].dvdl[efptCOUL];
for (i = 0; i < fr->natoms_force; i++)
{
clear_rvec(fnv[i]);
}
clear_mat(*vir);
}
*dvdlt = 0;
*Vcorrt =
ewald_LRcorrection(fplog,
fr->excl_load[t], fr->excl_load[t+1],
cr, t, fr,
md->chargeA,
md->nChargePerturbed ? md->chargeB : NULL,
ir->cutoff_scheme != ecutsVERLET,
excl, x, bSB ? boxs : box, mu_tot,
ir->ewald_geometry,
ir->epsilon_surface,
fnv, *vir,
lambda[efptCOUL], dvdlt);
}
if (nthreads > 1)
{
reduce_thread_forces(fr->natoms_force, fr->f_novirsum,
fr->vir_el_recip,
&Vcorr, efptCOUL, &dvdl,
nthreads, fr->f_t);
}
wallcycle_sub_stop(wcycle, ewcsEWALD_CORRECTION);
}
if (fr->n_tpi == 0)
{
Vcorr += ewald_charge_correction(cr, fr, lambda[efptCOUL], box,
&dvdl, fr->vir_el_recip);
}
PRINT_SEPDVDL("Ewald excl./charge/dip. corr.", Vcorr, dvdl);
enerd->dvdl_lin[efptCOUL] += dvdl;
}
status = 0;
Vlr = 0;
dvdl = 0;
switch (fr->eeltype)
{
case eelPME:
case eelPMESWITCH:
case eelPMEUSER:
case eelPMEUSERSWITCH:
case eelP3M_AD:
if (cr->duty & DUTY_PME)
{
assert(fr->n_tpi >= 0);
if (fr->n_tpi == 0 || (flags & GMX_FORCE_STATECHANGED))
{
pme_flags = GMX_PME_SPREAD_Q | GMX_PME_SOLVE;
if (flags & GMX_FORCE_FORCES)
{
pme_flags |= GMX_PME_CALC_F;
}
if (flags & (GMX_FORCE_VIRIAL | GMX_FORCE_ENERGY))
{
pme_flags |= GMX_PME_CALC_ENER_VIR;
}
if (fr->n_tpi > 0)
{
/* We don't calculate f, but we do want the potential */
pme_flags |= GMX_PME_CALC_POT;
}
wallcycle_start(wcycle, ewcPMEMESH);
status = gmx_pme_do(fr->pmedata,
md->start, md->homenr - fr->n_tpi,
x, fr->f_novirsum,
md->chargeA, md->chargeB,
bSB ? boxs : box, cr,
DOMAINDECOMP(cr) ? dd_pme_maxshift_x(cr->dd) : 0,
DOMAINDECOMP(cr) ? dd_pme_maxshift_y(cr->dd) : 0,
nrnb, wcycle,
fr->vir_el_recip, fr->ewaldcoeff,
&Vlr, lambda[efptCOUL], &dvdl,
pme_flags);
*cycles_pme = wallcycle_stop(wcycle, ewcPMEMESH);
/* We should try to do as little computation after
* this as possible, because parallel PME synchronizes
* the nodes, so we want all load imbalance of the rest
* of the force calculation to be before the PME call.
* DD load balancing is done on the whole time of
* the force call (without PME).
*/
}
if (fr->n_tpi > 0)
{
/* Determine the PME grid energy of the test molecule
* with the PME grid potential of the other charges.
*/
gmx_pme_calc_energy(fr->pmedata, fr->n_tpi,
x + md->homenr - fr->n_tpi,
md->chargeA + md->homenr - fr->n_tpi,
&Vlr);
}
PRINT_SEPDVDL("PME mesh", Vlr, dvdl);
}
break;
case eelEWALD:
Vlr = do_ewald(fplog, FALSE, ir, x, fr->f_novirsum,
md->chargeA, md->chargeB,
box_size, cr, md->homenr,
fr->vir_el_recip, fr->ewaldcoeff,
lambda[efptCOUL], &dvdl, fr->ewald_table);
PRINT_SEPDVDL("Ewald long-range", Vlr, dvdl);
break;
default:
gmx_fatal(FARGS, "No such electrostatics method implemented %s",
eel_names[fr->eeltype]);
}
if (status != 0)
{
gmx_fatal(FARGS, "Error %d in long range electrostatics routine %s",
status, EELTYPE(fr->eeltype));
}
/* Note that with separate PME nodes we get the real energies later */
enerd->dvdl_lin[efptCOUL] += dvdl;
enerd->term[F_COUL_RECIP] = Vlr + Vcorr;
if (debug)
{
fprintf(debug, "Vlr = %g, Vcorr = %g, Vlr_corr = %g\n",
Vlr, Vcorr, enerd->term[F_COUL_RECIP]);
pr_rvecs(debug, 0, "vir_el_recip after corr", fr->vir_el_recip, DIM);
pr_rvecs(debug, 0, "fshift after LR Corrections", fr->fshift, SHIFTS);
}
}
else
{
if (EEL_RF(fr->eeltype))
{
/* With the Verlet scheme exclusion forces are calculated
* in the non-bonded kernel.
*/
if (ir->cutoff_scheme != ecutsVERLET && fr->eeltype != eelRF_NEC)
{
dvdl = 0;
enerd->term[F_RF_EXCL] =
RF_excl_correction(fplog, fr, graph, md, excl, x, f,
fr->fshift, &pbc, lambda[efptCOUL], &dvdl);
}
enerd->dvdl_lin[efptCOUL] += dvdl;
PRINT_SEPDVDL("RF exclusion correction",
enerd->term[F_RF_EXCL], dvdl);
}
}
where();
debug_gmx();
if (debug)
{
print_nrnb(debug, nrnb);
}
debug_gmx();
#ifdef GMX_MPI
if (TAKETIME)
{
t2 = MPI_Wtime();
MPI_Barrier(cr->mpi_comm_mygroup);
t3 = MPI_Wtime();
fr->t_wait += t3-t2;
if (fr->timesteps == 11)
{
fprintf(stderr, "* PP load balancing info: node %d, step %s, rel wait time=%3.0f%% , load string value: %7.2f\n",
cr->nodeid, gmx_step_str(fr->timesteps, buf),
100*fr->t_wait/(fr->t_wait+fr->t_fnbf),
(fr->t_fnbf+fr->t_wait)/fr->t_fnbf);
}
fr->timesteps++;
}
#endif
if (debug)
{
pr_rvecs(debug, 0, "fshift after bondeds", fr->fshift, SHIFTS);
}
GMX_MPE_LOG(ev_force_finish);
}
void do_force_lowlevel(t_forcerec *fr, t_inputrec *ir,
t_idef *idef, t_commrec *cr,
t_nrnb *nrnb, gmx_wallcycle_t wcycle,
t_mdatoms *md,
rvec x[], history_t *hist,
rvec f[],
rvec f_longrange[],
gmx_enerdata_t *enerd,
t_fcdata *fcd,
gmx_localtop_t *top,
gmx_genborn_t *born,
gmx_bool bBornRadii,
matrix box,
t_lambda *fepvals,
real *lambda,
t_graph *graph,
t_blocka *excl,
rvec mu_tot[],
int flags,
float *cycles_pme)
{
int i, j;
int donb_flags;
gmx_bool bSB;
int pme_flags;
matrix boxs;
rvec box_size;
t_pbc pbc;
real dvdl_dum[efptNR], dvdl_nb[efptNR];
#ifdef GMX_MPI
double t0 = 0.0, t1, t2, t3; /* time measurement for coarse load balancing */
#endif
set_pbc(&pbc, fr->ePBC, box);
/* reset free energy components */
for (i = 0; i < efptNR; i++)
{
dvdl_nb[i] = 0;
dvdl_dum[i] = 0;
}
/* Reset box */
for (i = 0; (i < DIM); i++)
{
box_size[i] = box[i][i];
}
debug_gmx();
/* do QMMM first if requested */
if (fr->bQMMM)
{
enerd->term[F_EQM] = calculate_QMMM(cr, x, f, fr);
}
/* Call the short range functions all in one go. */
#ifdef GMX_MPI
/*#define TAKETIME ((cr->npmenodes) && (fr->timesteps < 12))*/
#define TAKETIME FALSE
if (TAKETIME)
{
MPI_Barrier(cr->mpi_comm_mygroup);
t0 = MPI_Wtime();
}
#endif
if (ir->nwall)
{
/* foreign lambda component for walls */
real dvdl_walls = do_walls(ir, fr, box, md, x, f, lambda[efptVDW],
enerd->grpp.ener[egLJSR], nrnb);
enerd->dvdl_lin[efptVDW] += dvdl_walls;
}
/* If doing GB, reset dvda and calculate the Born radii */
if (ir->implicit_solvent)
{
wallcycle_sub_start(wcycle, ewcsNONBONDED);
for (i = 0; i < born->nr; i++)
{
fr->dvda[i] = 0;
}
if (bBornRadii)
{
calc_gb_rad(cr, fr, ir, top, x, &(fr->gblist), born, md, nrnb);
}
wallcycle_sub_stop(wcycle, ewcsNONBONDED);
}
where();
/* We only do non-bonded calculation with group scheme here, the verlet
* calls are done from do_force_cutsVERLET(). */
if (fr->cutoff_scheme == ecutsGROUP && (flags & GMX_FORCE_NONBONDED))
{
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;
}
wallcycle_sub_start(wcycle, ewcsNONBONDED);
do_nonbonded(fr, x, f, f_longrange, md, excl,
&enerd->grpp, nrnb,
lambda, dvdl_nb, -1, -1, donb_flags);
/* 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)
{
for (i = 0; i < enerd->n_lambda; i++)
{
real lam_i[efptNR];
for (j = 0; j < efptNR; j++)
{
lam_i[j] = (i == 0 ? lambda[j] : fepvals->all_lambda[j][i-1]);
}
reset_foreign_enerdata(enerd);
do_nonbonded(fr, x, f, f_longrange, md, excl,
&(enerd->foreign_grpp), nrnb,
lam_i, dvdl_dum, -1, -1,
(donb_flags & ~GMX_NONBONDED_DO_FORCE) | GMX_NONBONDED_DO_FOREIGNLAMBDA);
sum_epot(&(enerd->foreign_grpp), enerd->foreign_term);
enerd->enerpart_lambda[i] += enerd->foreign_term[F_EPOT];
}
}
wallcycle_sub_stop(wcycle, ewcsNONBONDED);
where();
}
/* If we are doing GB, calculate bonded forces and apply corrections
* to the solvation forces */
/* MRS: Eventually, many need to include free energy contribution here! */
if (ir->implicit_solvent)
{
wallcycle_sub_start(wcycle, ewcsLISTED);
calc_gb_forces(cr, md, born, top, x, f, fr, idef,
ir->gb_algorithm, ir->sa_algorithm, nrnb, &pbc, graph, enerd);
wallcycle_sub_stop(wcycle, ewcsLISTED);
}
#ifdef GMX_MPI
if (TAKETIME)
{
t1 = MPI_Wtime();
fr->t_fnbf += t1-t0;
}
#endif
if (fepvals->sc_alpha != 0)
{
enerd->dvdl_nonlin[efptVDW] += dvdl_nb[efptVDW];
}
else
{
enerd->dvdl_lin[efptVDW] += dvdl_nb[efptVDW];
}
if (fepvals->sc_alpha != 0)
/* even though coulomb part is linear, we already added it, beacuse we
need to go through the vdw calculation anyway */
{
enerd->dvdl_nonlin[efptCOUL] += dvdl_nb[efptCOUL];
}
else
{
enerd->dvdl_lin[efptCOUL] += dvdl_nb[efptCOUL];
}
debug_gmx();
if (debug)
{
pr_rvecs(debug, 0, "fshift after SR", fr->fshift, SHIFTS);
}
/* Shift the coordinates. Must be done before listed forces and PPPM,
* but is also necessary for SHAKE and update, therefore it can NOT
* go when no listed forces have to be evaluated.
*
* The shifting and PBC code is deliberately not timed, since with
* the Verlet scheme it only takes non-zero time with triclinic
* boxes, and even then the time is around a factor of 100 less
* than the next smallest counter.
*/
/* Here sometimes we would not need to shift with NBFonly,
* but we do so anyhow for consistency of the returned coordinates.
*/
if (graph)
{
shift_self(graph, box, x);
if (TRICLINIC(box))
{
inc_nrnb(nrnb, eNR_SHIFTX, 2*graph->nnodes);
}
else
{
inc_nrnb(nrnb, eNR_SHIFTX, graph->nnodes);
}
}
/* Check whether we need to do listed interactions or correct for exclusions */
if (fr->bMolPBC &&
((flags & GMX_FORCE_LISTED)
|| EEL_RF(fr->eeltype) || EEL_FULL(fr->eeltype) || EVDW_PME(fr->vdwtype)))
{
/* TODO There are no electrostatics methods that require this
transformation, when using the Verlet scheme, so update the
above conditional. */
/* Since all atoms are in the rectangular or triclinic unit-cell,
* only single box vector shifts (2 in x) are required.
*/
set_pbc_dd(&pbc, fr->ePBC, cr->dd, TRUE, box);
}
debug_gmx();
do_force_listed(wcycle, box, ir->fepvals, cr->ms,
idef, (const rvec *) x, hist, f, fr,
&pbc, graph, enerd, nrnb, lambda, md, fcd,
DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL,
flags);
where();
*cycles_pme = 0;
clear_mat(fr->vir_el_recip);
clear_mat(fr->vir_lj_recip);
/* Do long-range electrostatics and/or LJ-PME, including related short-range
* corrections.
*/
if (EEL_FULL(fr->eeltype) || EVDW_PME(fr->vdwtype))
{
int status = 0;
real Vlr_q = 0, Vlr_lj = 0, Vcorr_q = 0, Vcorr_lj = 0;
real dvdl_long_range_q = 0, dvdl_long_range_lj = 0;
bSB = (ir->nwall == 2);
if (bSB)
{
copy_mat(box, boxs);
svmul(ir->wall_ewald_zfac, boxs[ZZ], boxs[ZZ]);
box_size[ZZ] *= ir->wall_ewald_zfac;
}
if (EEL_PME_EWALD(fr->eeltype) || EVDW_PME(fr->vdwtype))
{
real dvdl_long_range_correction_q = 0;
real dvdl_long_range_correction_lj = 0;
/* With the Verlet scheme exclusion forces are calculated
* in the non-bonded kernel.
*/
/* The TPI molecule does not have exclusions with the rest
* of the system and no intra-molecular PME grid
* contributions will be calculated in
* gmx_pme_calc_energy.
*/
if ((ir->cutoff_scheme == ecutsGROUP && fr->n_tpi == 0) ||
ir->ewald_geometry != eewg3D ||
ir->epsilon_surface != 0)
{
int nthreads, t;
wallcycle_sub_start(wcycle, ewcsEWALD_CORRECTION);
if (fr->n_tpi > 0)
{
gmx_fatal(FARGS, "TPI with PME currently only works in a 3D geometry with tin-foil boundary conditions");
}
nthreads = fr->nthread_ewc;
#pragma omp parallel for num_threads(nthreads) schedule(static)
for (t = 0; t < nthreads; t++)
{
try
{
tensor *vir_q, *vir_lj;
real *Vcorrt_q, *Vcorrt_lj, *dvdlt_q, *dvdlt_lj;
if (t == 0)
{
vir_q = &fr->vir_el_recip;
vir_lj = &fr->vir_lj_recip;
Vcorrt_q = &Vcorr_q;
Vcorrt_lj = &Vcorr_lj;
dvdlt_q = &dvdl_long_range_correction_q;
dvdlt_lj = &dvdl_long_range_correction_lj;
}
else
{
vir_q = &fr->ewc_t[t].vir_q;
vir_lj = &fr->ewc_t[t].vir_lj;
Vcorrt_q = &fr->ewc_t[t].Vcorr_q;
Vcorrt_lj = &fr->ewc_t[t].Vcorr_lj;
dvdlt_q = &fr->ewc_t[t].dvdl[efptCOUL];
dvdlt_lj = &fr->ewc_t[t].dvdl[efptVDW];
clear_mat(*vir_q);
clear_mat(*vir_lj);
}
*dvdlt_q = 0;
*dvdlt_lj = 0;
/* Threading is only supported with the Verlet cut-off
* scheme and then only single particle forces (no
* exclusion forces) are calculated, so we can store
* the forces in the normal, single fr->f_novirsum array.
*/
ewald_LRcorrection(fr->excl_load[t], fr->excl_load[t+1],
cr, t, fr,
md->chargeA, md->chargeB,
md->sqrt_c6A, md->sqrt_c6B,
md->sigmaA, md->sigmaB,
md->sigma3A, md->sigma3B,
md->nChargePerturbed || md->nTypePerturbed,
ir->cutoff_scheme != ecutsVERLET,
excl, x, bSB ? boxs : box, mu_tot,
ir->ewald_geometry,
ir->epsilon_surface,
fr->f_novirsum, *vir_q, *vir_lj,
Vcorrt_q, Vcorrt_lj,
lambda[efptCOUL], lambda[efptVDW],
dvdlt_q, dvdlt_lj);
}
GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
}
if (nthreads > 1)
{
reduce_thread_energies(fr->vir_el_recip, fr->vir_lj_recip,
&Vcorr_q, &Vcorr_lj,
&dvdl_long_range_correction_q,
&dvdl_long_range_correction_lj,
nthreads, fr->ewc_t);
}
wallcycle_sub_stop(wcycle, ewcsEWALD_CORRECTION);
}
gmx_bool constrain_lincs(FILE *fplog,gmx_bool bLog,gmx_bool bEner,
t_inputrec *ir,
gmx_large_int_t step,
struct gmx_lincsdata *lincsd,t_mdatoms *md,
t_commrec *cr,
rvec *x,rvec *xprime,rvec *min_proj,matrix box,
real lambda,real *dvdlambda,
real invdt,rvec *v,
gmx_bool bCalcVir,tensor rmdr,
int econq,
t_nrnb *nrnb,
int maxwarn,int *warncount)
{
char buf[STRLEN],buf2[22],buf3[STRLEN];
int i,warn,p_imax,error;
real ncons_loc,p_ssd,p_max;
t_pbc pbc,*pbc_null;
rvec dx;
gmx_bool bOK;
bOK = TRUE;
if (lincsd->nc == 0 && cr->dd == NULL)
{
if (bLog || bEner)
{
lincsd->rmsd_data[0] = 0;
if (ir->eI == eiSD2 && v == NULL)
{
i = 2;
}
else
{
i = 1;
}
lincsd->rmsd_data[i] = 0;
}
return bOK;
}
/* We do not need full pbc when constraints do not cross charge groups,
* i.e. when dd->constraint_comm==NULL
*/
if ((cr->dd || ir->bPeriodicMols) && !(cr->dd && cr->dd->constraint_comm==NULL))
{
/* With pbc=screw the screw has been changed to a shift
* by the constraint coordinate communication routine,
* so that here we can use normal pbc.
*/
pbc_null = set_pbc_dd(&pbc,ir->ePBC,cr->dd,FALSE,box);
}
else
{
pbc_null = NULL;
}
if (cr->dd)
{
/* Communicate the coordinates required for the non-local constraints */
dd_move_x_constraints(cr->dd,box,x,xprime);
/* dump_conf(dd,lincsd,NULL,"con",TRUE,xprime,box); */
}
else if (PARTDECOMP(cr))
{
pd_move_x_constraints(cr,x,xprime);
}
if (econq == econqCoord)
{
if (ir->efep != efepNO)
{
if (md->nMassPerturbed && lincsd->matlam != md->lambda)
{
set_lincs_matrix(lincsd,md->invmass,md->lambda);
}
for(i=0; i<lincsd->nc; i++)
{
lincsd->bllen[i] = lincsd->bllen0[i] + lambda*lincsd->ddist[i];
}
}
if (lincsd->ncg_flex)
{
/* Set the flexible constraint lengths to the old lengths */
if (pbc_null)
{
for(i=0; i<lincsd->nc; i++)
{
if (lincsd->bllen[i] == 0) {
pbc_dx_aiuc(pbc_null,x[lincsd->bla[2*i]],x[lincsd->bla[2*i+1]],dx);
lincsd->bllen[i] = norm(dx);
}
}
}
else
{
for(i=0; i<lincsd->nc; i++)
{
if (lincsd->bllen[i] == 0)
{
lincsd->bllen[i] =
sqrt(distance2(x[lincsd->bla[2*i]],
x[lincsd->bla[2*i+1]]));
}
}
}
}
if (bLog && fplog)
{
cconerr(cr->dd,lincsd->nc,lincsd->bla,lincsd->bllen,xprime,pbc_null,
&ncons_loc,&p_ssd,&p_max,&p_imax);
}
do_lincs(x,xprime,box,pbc_null,lincsd,md->invmass,cr,
ir->LincsWarnAngle,&warn,
invdt,v,bCalcVir,rmdr);
if (ir->efep != efepNO)
{
real dt_2,dvdl=0;
dt_2 = 1.0/(ir->delta_t*ir->delta_t);
for(i=0; (i<lincsd->nc); i++)
{
dvdl += lincsd->lambda[i]*dt_2*lincsd->ddist[i];
}
*dvdlambda += dvdl;
}
if (bLog && fplog && lincsd->nc > 0)
{
fprintf(fplog," Rel. Constraint Deviation: RMS MAX between atoms\n");
fprintf(fplog," Before LINCS %.6f %.6f %6d %6d\n",
sqrt(p_ssd/ncons_loc),p_max,
ddglatnr(cr->dd,lincsd->bla[2*p_imax]),
ddglatnr(cr->dd,lincsd->bla[2*p_imax+1]));
}
if (bLog || bEner)
{
cconerr(cr->dd,lincsd->nc,lincsd->bla,lincsd->bllen,xprime,pbc_null,
&ncons_loc,&p_ssd,&p_max,&p_imax);
/* Check if we are doing the second part of SD */
if (ir->eI == eiSD2 && v == NULL)
{
i = 2;
}
else
{
i = 1;
}
lincsd->rmsd_data[0] = ncons_loc;
lincsd->rmsd_data[i] = p_ssd;
}
else
{
lincsd->rmsd_data[0] = 0;
lincsd->rmsd_data[1] = 0;
lincsd->rmsd_data[2] = 0;
}
if (bLog && fplog && lincsd->nc > 0)
{
fprintf(fplog,
" After LINCS %.6f %.6f %6d %6d\n\n",
sqrt(p_ssd/ncons_loc),p_max,
ddglatnr(cr->dd,lincsd->bla[2*p_imax]),
ddglatnr(cr->dd,lincsd->bla[2*p_imax+1]));
}
if (warn > 0)
{
if (maxwarn >= 0)
{
cconerr(cr->dd,lincsd->nc,lincsd->bla,lincsd->bllen,xprime,pbc_null,
&ncons_loc,&p_ssd,&p_max,&p_imax);
if (MULTISIM(cr))
{
sprintf(buf3," in simulation %d", cr->ms->sim);
}
else
{
buf3[0] = 0;
}
sprintf(buf,"\nStep %s, time %g (ps) LINCS WARNING%s\n"
"relative constraint deviation after LINCS:\n"
"rms %.6f, max %.6f (between atoms %d and %d)\n",
gmx_step_str(step,buf2),ir->init_t+step*ir->delta_t,
buf3,
sqrt(p_ssd/ncons_loc),p_max,
ddglatnr(cr->dd,lincsd->bla[2*p_imax]),
ddglatnr(cr->dd,lincsd->bla[2*p_imax+1]));
if (fplog)
{
fprintf(fplog,"%s",buf);
}
fprintf(stderr,"%s",buf);
lincs_warning(fplog,cr->dd,x,xprime,pbc_null,
lincsd->nc,lincsd->bla,lincsd->bllen,
ir->LincsWarnAngle,maxwarn,warncount);
}
bOK = (p_max < 0.5);
}
if (lincsd->ncg_flex) {
for(i=0; (i<lincsd->nc); i++)
if (lincsd->bllen0[i] == 0 && lincsd->ddist[i] == 0)
lincsd->bllen[i] = 0;
}
}
else
{
do_lincsp(x,xprime,min_proj,pbc_null,lincsd,md->invmass,econq,dvdlambda,
bCalcVir,rmdr);
}
/* count assuming nit=1 */
inc_nrnb(nrnb,eNR_LINCS,lincsd->nc);
inc_nrnb(nrnb,eNR_LINCSMAT,(2+lincsd->nOrder)*lincsd->ncc);
if (lincsd->ntriangle > 0)
{
inc_nrnb(nrnb,eNR_LINCSMAT,lincsd->nOrder*lincsd->ncc_triangle);
}
if (v)
{
inc_nrnb(nrnb,eNR_CONSTR_V,lincsd->nc*2);
}
if (bCalcVir)
{
inc_nrnb(nrnb,eNR_CONSTR_VIR,lincsd->nc);
}
return bOK;
}
void do_force_lowlevel(FILE *fplog, gmx_large_int_t step,
t_forcerec *fr, t_inputrec *ir,
t_idef *idef, t_commrec *cr,
t_nrnb *nrnb, gmx_wallcycle_t wcycle,
t_mdatoms *md,
t_grpopts *opts,
rvec x[], history_t *hist,
rvec f[],
gmx_enerdata_t *enerd,
t_fcdata *fcd,
gmx_mtop_t *mtop,
gmx_localtop_t *top,
gmx_genborn_t *born,
t_atomtypes *atype,
gmx_bool bBornRadii,
matrix box,
real lambda,
t_graph *graph,
t_blocka *excl,
rvec mu_tot[],
int flags,
float *cycles_pme)
{
int i,status;
int donb_flags;
gmx_bool bDoEpot,bSepDVDL,bSB;
int pme_flags;
matrix boxs;
rvec box_size;
real dvdlambda,Vsr,Vlr,Vcorr=0,vdip,vcharge;
t_pbc pbc;
real dvdgb;
char buf[22];
gmx_enerdata_t ed_lam;
double lam_i;
real dvdl_dum;
#ifdef GMX_MPI
double t0=0.0,t1,t2,t3; /* time measurement for coarse load balancing */
#endif
#define PRINT_SEPDVDL(s,v,dvdl) if (bSepDVDL) fprintf(fplog,sepdvdlformat,s,v,dvdl);
GMX_MPE_LOG(ev_force_start);
set_pbc(&pbc,fr->ePBC,box);
/* Reset box */
for(i=0; (i<DIM); i++)
{
box_size[i]=box[i][i];
}
bSepDVDL=(fr->bSepDVDL && do_per_step(step,ir->nstlog));
debug_gmx();
/* do QMMM first if requested */
if(fr->bQMMM)
{
enerd->term[F_EQM] = calculate_QMMM(cr,x,f,fr,md);
}
if (bSepDVDL)
{
fprintf(fplog,"Step %s: non-bonded V and dVdl for node %d:\n",
gmx_step_str(step,buf),cr->nodeid);
}
/* Call the short range functions all in one go. */
GMX_MPE_LOG(ev_do_fnbf_start);
dvdlambda = 0;
#ifdef GMX_MPI
/*#define TAKETIME ((cr->npmenodes) && (fr->timesteps < 12))*/
#define TAKETIME FALSE
if (TAKETIME)
{
MPI_Barrier(cr->mpi_comm_mygroup);
t0=MPI_Wtime();
}
#endif
if (ir->nwall)
{
dvdlambda = do_walls(ir,fr,box,md,x,f,lambda,
enerd->grpp.ener[egLJSR],nrnb);
PRINT_SEPDVDL("Walls",0.0,dvdlambda);
enerd->dvdl_lin += dvdlambda;
}
/* If doing GB, reset dvda and calculate the Born radii */
if (ir->implicit_solvent)
{
/* wallcycle_start(wcycle,ewcGB); */
for(i=0; i<born->nr; i++)
{
fr->dvda[i]=0;
}
if(bBornRadii)
{
calc_gb_rad(cr,fr,ir,top,atype,x,&(fr->gblist),born,md,nrnb);
}
/* wallcycle_stop(wcycle, ewcGB); */
}
where();
donb_flags = 0;
if (flags & GMX_FORCE_FORCES)
{
donb_flags |= GMX_DONB_FORCES;
}
do_nonbonded(cr,fr,x,f,md,excl,
fr->bBHAM ?
enerd->grpp.ener[egBHAMSR] :
enerd->grpp.ener[egLJSR],
enerd->grpp.ener[egCOULSR],
enerd->grpp.ener[egGB],box_size,nrnb,
lambda,&dvdlambda,-1,-1,donb_flags);
/* If we do foreign lambda and we have soft-core interactions
* we have to recalculate the (non-linear) energies contributions.
*/
if (ir->n_flambda > 0 && (flags & GMX_FORCE_DHDL) && ir->sc_alpha != 0)
{
init_enerdata(mtop->groups.grps[egcENER].nr,ir->n_flambda,&ed_lam);
for(i=0; i<enerd->n_lambda; i++)
{
lam_i = (i==0 ? lambda : ir->flambda[i-1]);
dvdl_dum = 0;
reset_enerdata(&ir->opts,fr,TRUE,&ed_lam,FALSE);
do_nonbonded(cr,fr,x,f,md,excl,
fr->bBHAM ?
ed_lam.grpp.ener[egBHAMSR] :
ed_lam.grpp.ener[egLJSR],
ed_lam.grpp.ener[egCOULSR],
enerd->grpp.ener[egGB], box_size,nrnb,
lam_i,&dvdl_dum,-1,-1,
GMX_DONB_FOREIGNLAMBDA);
sum_epot(&ir->opts,&ed_lam);
enerd->enerpart_lambda[i] += ed_lam.term[F_EPOT];
}
destroy_enerdata(&ed_lam);
}
where();
/* If we are doing GB, calculate bonded forces and apply corrections
* to the solvation forces */
if (ir->implicit_solvent) {
calc_gb_forces(cr,md,born,top,atype,x,f,fr,idef,
ir->gb_algorithm,ir->sa_algorithm,nrnb,bBornRadii,&pbc,graph,enerd);
}
#ifdef GMX_MPI
if (TAKETIME)
{
t1=MPI_Wtime();
fr->t_fnbf += t1-t0;
}
#endif
if (ir->sc_alpha != 0)
{
enerd->dvdl_nonlin += dvdlambda;
}
else
{
enerd->dvdl_lin += dvdlambda;
}
Vsr = 0;
if (bSepDVDL)
{
for(i=0; i<enerd->grpp.nener; i++)
{
Vsr +=
(fr->bBHAM ?
enerd->grpp.ener[egBHAMSR][i] :
enerd->grpp.ener[egLJSR][i])
+ enerd->grpp.ener[egCOULSR][i] + enerd->grpp.ener[egGB][i];
}
}
PRINT_SEPDVDL("VdW and Coulomb SR particle-p.",Vsr,dvdlambda);
debug_gmx();
GMX_MPE_LOG(ev_do_fnbf_finish);
if (debug)
{
pr_rvecs(debug,0,"fshift after SR",fr->fshift,SHIFTS);
}
/* Shift the coordinates. Must be done before bonded forces and PPPM,
* but is also necessary for SHAKE and update, therefore it can NOT
* go when no bonded forces have to be evaluated.
*/
/* Here sometimes we would not need to shift with NBFonly,
* but we do so anyhow for consistency of the returned coordinates.
*/
if (graph)
{
shift_self(graph,box,x);
if (TRICLINIC(box))
{
inc_nrnb(nrnb,eNR_SHIFTX,2*graph->nnodes);
}
else
{
inc_nrnb(nrnb,eNR_SHIFTX,graph->nnodes);
}
}
/* Check whether we need to do bondeds or correct for exclusions */
if (fr->bMolPBC &&
((flags & GMX_FORCE_BONDED)
|| EEL_RF(fr->eeltype) || EEL_FULL(fr->eeltype)))
{
/* Since all atoms are in the rectangular or triclinic unit-cell,
* only single box vector shifts (2 in x) are required.
*/
set_pbc_dd(&pbc,fr->ePBC,cr->dd,TRUE,box);
}
debug_gmx();
if (flags & GMX_FORCE_BONDED)
{
GMX_MPE_LOG(ev_calc_bonds_start);
calc_bonds(fplog,cr->ms,
idef,x,hist,f,fr,&pbc,graph,enerd,nrnb,lambda,md,fcd,
DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL, atype, born,
fr->bSepDVDL && do_per_step(step,ir->nstlog),step);
/* Check if we have to determine energy differences
* at foreign lambda's.
*/
if (ir->n_flambda > 0 && (flags & GMX_FORCE_DHDL) &&
idef->ilsort != ilsortNO_FE)
{
if (idef->ilsort != ilsortFE_SORTED)
{
gmx_incons("The bonded interactions are not sorted for free energy");
}
init_enerdata(mtop->groups.grps[egcENER].nr,ir->n_flambda,&ed_lam);
for(i=0; i<enerd->n_lambda; i++)
{
lam_i = (i==0 ? lambda : ir->flambda[i-1]);
dvdl_dum = 0;
reset_enerdata(&ir->opts,fr,TRUE,&ed_lam,FALSE);
calc_bonds_lambda(fplog,
idef,x,fr,&pbc,graph,&ed_lam,nrnb,lam_i,md,
fcd,
DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL);
sum_epot(&ir->opts,&ed_lam);
enerd->enerpart_lambda[i] += ed_lam.term[F_EPOT];
}
destroy_enerdata(&ed_lam);
}
debug_gmx();
GMX_MPE_LOG(ev_calc_bonds_finish);
}
where();
*cycles_pme = 0;
if (EEL_FULL(fr->eeltype))
{
bSB = (ir->nwall == 2);
if (bSB)
{
copy_mat(box,boxs);
svmul(ir->wall_ewald_zfac,boxs[ZZ],boxs[ZZ]);
box_size[ZZ] *= ir->wall_ewald_zfac;
}
clear_mat(fr->vir_el_recip);
if (fr->bEwald)
{
if (fr->n_tpi == 0)
{
dvdlambda = 0;
Vcorr = ewald_LRcorrection(fplog,md->start,md->start+md->homenr,
cr,fr,
md->chargeA,
md->nChargePerturbed ? md->chargeB : NULL,
excl,x,bSB ? boxs : box,mu_tot,
ir->ewald_geometry,
ir->epsilon_surface,
lambda,&dvdlambda,&vdip,&vcharge);
PRINT_SEPDVDL("Ewald excl./charge/dip. corr.",Vcorr,dvdlambda);
enerd->dvdl_lin += dvdlambda;
}
else
{
if (ir->ewald_geometry != eewg3D || ir->epsilon_surface != 0)
{
gmx_fatal(FARGS,"TPI with PME currently only works in a 3D geometry with tin-foil boundary conditions");
}
/* The TPI molecule does not have exclusions with the rest
* of the system and no intra-molecular PME grid contributions
* will be calculated in gmx_pme_calc_energy.
*/
Vcorr = 0;
}
}
else
{
Vcorr = shift_LRcorrection(fplog,md->start,md->homenr,cr,fr,
md->chargeA,excl,x,TRUE,box,
fr->vir_el_recip);
}
dvdlambda = 0;
status = 0;
switch (fr->eeltype)
{
case eelPPPM:
status = gmx_pppm_do(fplog,fr->pmedata,FALSE,x,fr->f_novirsum,
md->chargeA,
box_size,fr->phi,cr,md->start,md->homenr,
nrnb,ir->pme_order,&Vlr);
break;
case eelPME:
case eelPMESWITCH:
case eelPMEUSER:
case eelPMEUSERSWITCH:
if (cr->duty & DUTY_PME)
{
if (fr->n_tpi == 0 || (flags & GMX_FORCE_STATECHANGED))
{
pme_flags = GMX_PME_SPREAD_Q | GMX_PME_SOLVE;
if (flags & GMX_FORCE_FORCES)
{
pme_flags |= GMX_PME_CALC_F;
}
if (flags & GMX_FORCE_VIRIAL)
{
pme_flags |= GMX_PME_CALC_ENER_VIR;
}
if (fr->n_tpi > 0)
{
/* We don't calculate f, but we do want the potential */
pme_flags |= GMX_PME_CALC_POT;
}
wallcycle_start(wcycle,ewcPMEMESH);
status = gmx_pme_do(fr->pmedata,
md->start,md->homenr - fr->n_tpi,
x,fr->f_novirsum,
md->chargeA,md->chargeB,
bSB ? boxs : box,cr,
DOMAINDECOMP(cr) ? dd_pme_maxshift_x(cr->dd) : 0,
DOMAINDECOMP(cr) ? dd_pme_maxshift_y(cr->dd) : 0,
nrnb,wcycle,
fr->vir_el_recip,fr->ewaldcoeff,
&Vlr,lambda,&dvdlambda,
pme_flags);
*cycles_pme = wallcycle_stop(wcycle,ewcPMEMESH);
/* We should try to do as little computation after
* this as possible, because parallel PME synchronizes
* the nodes, so we want all load imbalance of the rest
* of the force calculation to be before the PME call.
* DD load balancing is done on the whole time of
* the force call (without PME).
*/
}
if (fr->n_tpi > 0)
{
/* Determine the PME grid energy of the test molecule
* with the PME grid potential of the other charges.
*/
gmx_pme_calc_energy(fr->pmedata,fr->n_tpi,
x + md->homenr - fr->n_tpi,
md->chargeA + md->homenr - fr->n_tpi,
&Vlr);
}
PRINT_SEPDVDL("PME mesh",Vlr,dvdlambda);
}
else
{
/* Energies and virial are obtained later from the PME nodes */
/* but values have to be zeroed out here */
Vlr=0.0;
}
break;
case eelEWALD:
Vlr = do_ewald(fplog,FALSE,ir,x,fr->f_novirsum,
md->chargeA,md->chargeB,
box_size,cr,md->homenr,
fr->vir_el_recip,fr->ewaldcoeff,
lambda,&dvdlambda,fr->ewald_table);
PRINT_SEPDVDL("Ewald long-range",Vlr,dvdlambda);
break;
default:
Vlr = 0;
gmx_fatal(FARGS,"No such electrostatics method implemented %s",
eel_names[fr->eeltype]);
}
if (status != 0)
{
gmx_fatal(FARGS,"Error %d in long range electrostatics routine %s",
status,EELTYPE(fr->eeltype));
}
enerd->dvdl_lin += dvdlambda;
enerd->term[F_COUL_RECIP] = Vlr + Vcorr;
if (debug)
{
fprintf(debug,"Vlr = %g, Vcorr = %g, Vlr_corr = %g\n",
Vlr,Vcorr,enerd->term[F_COUL_RECIP]);
pr_rvecs(debug,0,"vir_el_recip after corr",fr->vir_el_recip,DIM);
pr_rvecs(debug,0,"fshift after LR Corrections",fr->fshift,SHIFTS);
}
}
else
{
if (EEL_RF(fr->eeltype))
{
dvdlambda = 0;
if (fr->eeltype != eelRF_NEC)
{
enerd->term[F_RF_EXCL] =
RF_excl_correction(fplog,fr,graph,md,excl,x,f,
fr->fshift,&pbc,lambda,&dvdlambda);
}
enerd->dvdl_lin += dvdlambda;
PRINT_SEPDVDL("RF exclusion correction",
enerd->term[F_RF_EXCL],dvdlambda);
}
}
where();
debug_gmx();
if (debug)
{
print_nrnb(debug,nrnb);
}
debug_gmx();
#ifdef GMX_MPI
if (TAKETIME)
{
t2=MPI_Wtime();
MPI_Barrier(cr->mpi_comm_mygroup);
t3=MPI_Wtime();
fr->t_wait += t3-t2;
if (fr->timesteps == 11)
{
fprintf(stderr,"* PP load balancing info: node %d, step %s, rel wait time=%3.0f%% , load string value: %7.2f\n",
cr->nodeid, gmx_step_str(fr->timesteps,buf),
100*fr->t_wait/(fr->t_wait+fr->t_fnbf),
(fr->t_fnbf+fr->t_wait)/fr->t_fnbf);
}
fr->timesteps++;
}
#endif
if (debug)
{
pr_rvecs(debug,0,"fshift after bondeds",fr->fshift,SHIFTS);
}
GMX_MPE_LOG(ev_force_finish);
}
void do_force_lowlevel(t_forcerec *fr, t_inputrec *ir,
t_idef *idef, t_commrec *cr,
t_nrnb *nrnb, gmx_wallcycle_t wcycle,
t_mdatoms *md,
rvec x[], history_t *hist,
rvec f[],
rvec f_longrange[],
gmx_enerdata_t *enerd,
t_fcdata *fcd,
gmx_localtop_t *top,
gmx_genborn_t *born,
gmx_bool bBornRadii,
matrix box,
t_lambda *fepvals,
real *lambda,
t_graph *graph,
t_blocka *excl,
rvec mu_tot[],
int flags,
float *cycles_pme)
{
int i, j;
int donb_flags;
gmx_bool bSB;
int pme_flags;
matrix boxs;
rvec box_size;
t_pbc pbc;
real dvdl_dum[efptNR], dvdl_nb[efptNR];
#ifdef GMX_MPI
double t0 = 0.0, t1, t2, t3; /* time measurement for coarse load balancing */
#endif
set_pbc(&pbc, fr->ePBC, box);
/* reset free energy components */
for (i = 0; i < efptNR; i++)
{
dvdl_nb[i] = 0;
dvdl_dum[i] = 0;
}
/* Reset box */
for (i = 0; (i < DIM); i++)
{
box_size[i] = box[i][i];
}
debug_gmx();
/* do QMMM first if requested */
if (fr->bQMMM)
{
enerd->term[F_EQM] = calculate_QMMM(cr, x, f, fr);
}
/* Call the short range functions all in one go. */
#ifdef GMX_MPI
/*#define TAKETIME ((cr->npmenodes) && (fr->timesteps < 12))*/
#define TAKETIME FALSE
if (TAKETIME)
{
MPI_Barrier(cr->mpi_comm_mygroup);
t0 = MPI_Wtime();
}
#endif
if (ir->nwall)
{
/* foreign lambda component for walls */
real dvdl_walls = do_walls(ir, fr, box, md, x, f, lambda[efptVDW],
enerd->grpp.ener[egLJSR], nrnb);
enerd->dvdl_lin[efptVDW] += dvdl_walls;
}
/* If doing GB, reset dvda and calculate the Born radii */
if (ir->implicit_solvent)
{
wallcycle_sub_start(wcycle, ewcsNONBONDED);
for (i = 0; i < born->nr; i++)
{
fr->dvda[i] = 0;
}
if (bBornRadii)
{
calc_gb_rad(cr, fr, ir, top, x, &(fr->gblist), born, md, nrnb);
}
wallcycle_sub_stop(wcycle, ewcsNONBONDED);
}
where();
/* We only do non-bonded calculation with group scheme here, the verlet
* calls are done from do_force_cutsVERLET(). */
if (fr->cutoff_scheme == ecutsGROUP && (flags & GMX_FORCE_NONBONDED))
{
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;
}
wallcycle_sub_start(wcycle, ewcsNONBONDED);
do_nonbonded(fr, x, f, f_longrange, md, excl,
&enerd->grpp, nrnb,
lambda, dvdl_nb, -1, -1, donb_flags);
/* 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)
{
for (i = 0; i < enerd->n_lambda; i++)
{
real lam_i[efptNR];
for (j = 0; j < efptNR; j++)
{
lam_i[j] = (i == 0 ? lambda[j] : fepvals->all_lambda[j][i-1]);
}
reset_foreign_enerdata(enerd);
do_nonbonded(fr, x, f, f_longrange, md, excl,
&(enerd->foreign_grpp), nrnb,
lam_i, dvdl_dum, -1, -1,
(donb_flags & ~GMX_NONBONDED_DO_FORCE) | GMX_NONBONDED_DO_FOREIGNLAMBDA);
sum_epot(&(enerd->foreign_grpp), enerd->foreign_term);
enerd->enerpart_lambda[i] += enerd->foreign_term[F_EPOT];
}
}
wallcycle_sub_stop(wcycle, ewcsNONBONDED);
where();
}
/* If we are doing GB, calculate bonded forces and apply corrections
* to the solvation forces */
/* MRS: Eventually, many need to include free energy contribution here! */
if (ir->implicit_solvent)
{
wallcycle_sub_start(wcycle, ewcsLISTED);
calc_gb_forces(cr, md, born, top, x, f, fr, idef,
ir->gb_algorithm, ir->sa_algorithm, nrnb, &pbc, graph, enerd);
wallcycle_sub_stop(wcycle, ewcsLISTED);
}
#ifdef GMX_MPI
if (TAKETIME)
{
t1 = MPI_Wtime();
fr->t_fnbf += t1-t0;
}
#endif
if (fepvals->sc_alpha != 0)
{
enerd->dvdl_nonlin[efptVDW] += dvdl_nb[efptVDW];
}
else
{
enerd->dvdl_lin[efptVDW] += dvdl_nb[efptVDW];
}
if (fepvals->sc_alpha != 0)
/* even though coulomb part is linear, we already added it, beacuse we
need to go through the vdw calculation anyway */
{
enerd->dvdl_nonlin[efptCOUL] += dvdl_nb[efptCOUL];
}
else
{
enerd->dvdl_lin[efptCOUL] += dvdl_nb[efptCOUL];
}
debug_gmx();
if (debug)
{
pr_rvecs(debug, 0, "fshift after SR", fr->fshift, SHIFTS);
}
/* Shift the coordinates. Must be done before listed forces and PPPM,
* but is also necessary for SHAKE and update, therefore it can NOT
* go when no listed forces have to be evaluated.
*
* The shifting and PBC code is deliberately not timed, since with
* the Verlet scheme it only takes non-zero time with triclinic
* boxes, and even then the time is around a factor of 100 less
* than the next smallest counter.
*/
/* Here sometimes we would not need to shift with NBFonly,
* but we do so anyhow for consistency of the returned coordinates.
*/
if (graph)
{
shift_self(graph, box, x);
if (TRICLINIC(box))
{
inc_nrnb(nrnb, eNR_SHIFTX, 2*graph->nnodes);
}
else
{
inc_nrnb(nrnb, eNR_SHIFTX, graph->nnodes);
}
}
/* Check whether we need to do listed interactions or correct for exclusions */
if (fr->bMolPBC &&
((flags & GMX_FORCE_LISTED)
|| EEL_RF(fr->eeltype) || EEL_FULL(fr->eeltype) || EVDW_PME(fr->vdwtype)))
{
/* TODO There are no electrostatics methods that require this
transformation, when using the Verlet scheme, so update the
above conditional. */
/* Since all atoms are in the rectangular or triclinic unit-cell,
* only single box vector shifts (2 in x) are required.
*/
set_pbc_dd(&pbc, fr->ePBC, cr->dd, TRUE, box);
}
debug_gmx();
do_force_listed(wcycle, box, ir->fepvals, cr->ms,
idef, (const rvec *) x, hist, f, fr,
&pbc, graph, enerd, nrnb, lambda, md, fcd,
DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL,
flags);
where();
*cycles_pme = 0;
clear_mat(fr->vir_el_recip);
clear_mat(fr->vir_lj_recip);
/* Do long-range electrostatics and/or LJ-PME, including related short-range
* corrections.
*/
if (EEL_FULL(fr->eeltype) || EVDW_PME(fr->vdwtype))
{
int status = 0;
real Vlr_q = 0, Vlr_lj = 0, Vcorr_q = 0, Vcorr_lj = 0;
real dvdl_long_range_q = 0, dvdl_long_range_lj = 0;
bSB = (ir->nwall == 2);
if (bSB)
{
copy_mat(box, boxs);
svmul(ir->wall_ewald_zfac, boxs[ZZ], boxs[ZZ]);
box_size[ZZ] *= ir->wall_ewald_zfac;
}
if (EEL_PME_EWALD(fr->eeltype) || EVDW_PME(fr->vdwtype))
{
real dvdl_long_range_correction_q = 0;
real dvdl_long_range_correction_lj = 0;
/* With the Verlet scheme exclusion forces are calculated
* in the non-bonded kernel.
*/
/* The TPI molecule does not have exclusions with the rest
* of the system and no intra-molecular PME grid
* contributions will be calculated in
* gmx_pme_calc_energy.
*/
if ((ir->cutoff_scheme == ecutsGROUP && fr->n_tpi == 0) ||
ir->ewald_geometry != eewg3D ||
ir->epsilon_surface != 0)
{
int nthreads, t;
wallcycle_sub_start(wcycle, ewcsEWALD_CORRECTION);
if (fr->n_tpi > 0)
{
gmx_fatal(FARGS, "TPI with PME currently only works in a 3D geometry with tin-foil boundary conditions");
}
nthreads = gmx_omp_nthreads_get(emntBonded);
#pragma omp parallel for num_threads(nthreads) schedule(static)
for (t = 0; t < nthreads; t++)
{
int i;
rvec *fnv;
tensor *vir_q, *vir_lj;
real *Vcorrt_q, *Vcorrt_lj, *dvdlt_q, *dvdlt_lj;
if (t == 0)
{
fnv = fr->f_novirsum;
vir_q = &fr->vir_el_recip;
vir_lj = &fr->vir_lj_recip;
Vcorrt_q = &Vcorr_q;
Vcorrt_lj = &Vcorr_lj;
dvdlt_q = &dvdl_long_range_correction_q;
dvdlt_lj = &dvdl_long_range_correction_lj;
}
else
{
fnv = fr->f_t[t].f;
vir_q = &fr->f_t[t].vir_q;
vir_lj = &fr->f_t[t].vir_lj;
Vcorrt_q = &fr->f_t[t].Vcorr_q;
Vcorrt_lj = &fr->f_t[t].Vcorr_lj;
dvdlt_q = &fr->f_t[t].dvdl[efptCOUL];
dvdlt_lj = &fr->f_t[t].dvdl[efptVDW];
for (i = 0; i < fr->natoms_force; i++)
{
clear_rvec(fnv[i]);
}
clear_mat(*vir_q);
clear_mat(*vir_lj);
}
*dvdlt_q = 0;
*dvdlt_lj = 0;
ewald_LRcorrection(fr->excl_load[t], fr->excl_load[t+1],
cr, t, fr,
md->chargeA, md->chargeB,
md->sqrt_c6A, md->sqrt_c6B,
md->sigmaA, md->sigmaB,
md->sigma3A, md->sigma3B,
md->nChargePerturbed || md->nTypePerturbed,
ir->cutoff_scheme != ecutsVERLET,
excl, x, bSB ? boxs : box, mu_tot,
ir->ewald_geometry,
ir->epsilon_surface,
fnv, *vir_q, *vir_lj,
Vcorrt_q, Vcorrt_lj,
lambda[efptCOUL], lambda[efptVDW],
dvdlt_q, dvdlt_lj);
}
if (nthreads > 1)
{
reduce_thread_forces(fr->natoms_force, fr->f_novirsum,
fr->vir_el_recip, fr->vir_lj_recip,
&Vcorr_q, &Vcorr_lj,
&dvdl_long_range_correction_q,
&dvdl_long_range_correction_lj,
nthreads, fr->f_t);
}
wallcycle_sub_stop(wcycle, ewcsEWALD_CORRECTION);
}
if (EEL_PME_EWALD(fr->eeltype) && fr->n_tpi == 0)
{
/* This is not in a subcounter because it takes a
negligible and constant-sized amount of time */
Vcorr_q += ewald_charge_correction(cr, fr, lambda[efptCOUL], box,
&dvdl_long_range_correction_q,
fr->vir_el_recip);
}
enerd->dvdl_lin[efptCOUL] += dvdl_long_range_correction_q;
enerd->dvdl_lin[efptVDW] += dvdl_long_range_correction_lj;
if ((EEL_PME(fr->eeltype) || EVDW_PME(fr->vdwtype)) && (cr->duty & DUTY_PME))
{
/* Do reciprocal PME for Coulomb and/or LJ. */
assert(fr->n_tpi >= 0);
if (fr->n_tpi == 0 || (flags & GMX_FORCE_STATECHANGED))
{
pme_flags = GMX_PME_SPREAD | GMX_PME_SOLVE;
if (EEL_PME(fr->eeltype))
{
pme_flags |= GMX_PME_DO_COULOMB;
}
if (EVDW_PME(fr->vdwtype))
{
pme_flags |= GMX_PME_DO_LJ;
}
if (flags & GMX_FORCE_FORCES)
{
pme_flags |= GMX_PME_CALC_F;
}
if (flags & GMX_FORCE_VIRIAL)
{
pme_flags |= GMX_PME_CALC_ENER_VIR;
}
if (fr->n_tpi > 0)
{
/* We don't calculate f, but we do want the potential */
pme_flags |= GMX_PME_CALC_POT;
}
wallcycle_start(wcycle, ewcPMEMESH);
status = gmx_pme_do(fr->pmedata,
0, md->homenr - fr->n_tpi,
x, fr->f_novirsum,
md->chargeA, md->chargeB,
md->sqrt_c6A, md->sqrt_c6B,
md->sigmaA, md->sigmaB,
bSB ? boxs : box, cr,
DOMAINDECOMP(cr) ? dd_pme_maxshift_x(cr->dd) : 0,
DOMAINDECOMP(cr) ? dd_pme_maxshift_y(cr->dd) : 0,
nrnb, wcycle,
fr->vir_el_recip, fr->ewaldcoeff_q,
fr->vir_lj_recip, fr->ewaldcoeff_lj,
&Vlr_q, &Vlr_lj,
lambda[efptCOUL], lambda[efptVDW],
&dvdl_long_range_q, &dvdl_long_range_lj, pme_flags);
*cycles_pme = wallcycle_stop(wcycle, ewcPMEMESH);
if (status != 0)
{
gmx_fatal(FARGS, "Error %d in reciprocal PME routine", status);
}
/* We should try to do as little computation after
* this as possible, because parallel PME synchronizes
* the nodes, so we want all load imbalance of the
* rest of the force calculation to be before the PME
* call. DD load balancing is done on the whole time
* of the force call (without PME).
*/
}
if (fr->n_tpi > 0)
{
if (EVDW_PME(ir->vdwtype))
{
gmx_fatal(FARGS, "Test particle insertion not implemented with LJ-PME");
}
/* Determine the PME grid energy of the test molecule
* with the PME grid potential of the other charges.
*/
gmx_pme_calc_energy(fr->pmedata, fr->n_tpi,
x + md->homenr - fr->n_tpi,
md->chargeA + md->homenr - fr->n_tpi,
&Vlr_q);
}
}
}
if (!EEL_PME(fr->eeltype) && EEL_PME_EWALD(fr->eeltype))
{
Vlr_q = do_ewald(ir, x, fr->f_novirsum,
md->chargeA, md->chargeB,
box_size, cr, md->homenr,
fr->vir_el_recip, fr->ewaldcoeff_q,
lambda[efptCOUL], &dvdl_long_range_q, fr->ewald_table);
}
/* Note that with separate PME nodes we get the real energies later */
enerd->dvdl_lin[efptCOUL] += dvdl_long_range_q;
enerd->dvdl_lin[efptVDW] += dvdl_long_range_lj;
enerd->term[F_COUL_RECIP] = Vlr_q + Vcorr_q;
enerd->term[F_LJ_RECIP] = Vlr_lj + Vcorr_lj;
if (debug)
{
fprintf(debug, "Vlr_q = %g, Vcorr_q = %g, Vlr_corr_q = %g\n",
Vlr_q, Vcorr_q, enerd->term[F_COUL_RECIP]);
pr_rvecs(debug, 0, "vir_el_recip after corr", fr->vir_el_recip, DIM);
pr_rvecs(debug, 0, "fshift after LR Corrections", fr->fshift, SHIFTS);
fprintf(debug, "Vlr_lj: %g, Vcorr_lj = %g, Vlr_corr_lj = %g\n",
Vlr_lj, Vcorr_lj, enerd->term[F_LJ_RECIP]);
pr_rvecs(debug, 0, "vir_lj_recip after corr", fr->vir_lj_recip, DIM);
}
}
else
{
/* Is there a reaction-field exclusion correction needed? */
if (EEL_RF(fr->eeltype) && eelRF_NEC != fr->eeltype)
{
/* With the Verlet scheme, exclusion forces are calculated
* in the non-bonded kernel.
*/
if (ir->cutoff_scheme != ecutsVERLET)
{
real dvdl_rf_excl = 0;
enerd->term[F_RF_EXCL] =
RF_excl_correction(fr, graph, md, excl, x, f,
fr->fshift, &pbc, lambda[efptCOUL], &dvdl_rf_excl);
enerd->dvdl_lin[efptCOUL] += dvdl_rf_excl;
}
}
}
where();
debug_gmx();
if (debug)
{
print_nrnb(debug, nrnb);
}
debug_gmx();
#ifdef GMX_MPI
if (TAKETIME)
{
t2 = MPI_Wtime();
MPI_Barrier(cr->mpi_comm_mygroup);
t3 = MPI_Wtime();
fr->t_wait += t3-t2;
if (fr->timesteps == 11)
{
char buf[22];
fprintf(stderr, "* PP load balancing info: rank %d, step %s, rel wait time=%3.0f%% , load string value: %7.2f\n",
cr->nodeid, gmx_step_str(fr->timesteps, buf),
100*fr->t_wait/(fr->t_wait+fr->t_fnbf),
(fr->t_fnbf+fr->t_wait)/fr->t_fnbf);
}
fr->timesteps++;
}
#endif
if (debug)
{
pr_rvecs(debug, 0, "fshift after bondeds", fr->fshift, SHIFTS);
}
}