static void receive_virial_energy(t_commrec *cr,
matrix vir,real *energy,real *dvdlambda,
float *pme_cycles)
{
gmx_pme_comm_vir_ene_t cve;
if (cr->dd->pme_receive_vir_ener) {
if (debug)
fprintf(debug,
"PP node %d receiving from PME node %d: virial and energy\n",
cr->sim_nodeid,cr->dd->pme_nodeid);
#ifdef GMX_MPI
MPI_Recv(&cve,sizeof(cve),MPI_BYTE,cr->dd->pme_nodeid,1,cr->mpi_comm_mysim,
MPI_STATUS_IGNORE);
#else
memset(&cve,0,sizeof(cve));
#endif
m_add(vir,cve.vir,vir);
*energy = cve.energy;
*dvdlambda += cve.dvdlambda;
*pme_cycles = cve.cycles;
if ( cve.stop_cond != gmx_stop_cond_none )
{
gmx_set_stop_condition(cve.stop_cond);
}
} else {
*energy = 0;
*pme_cycles = 0;
}
}
/*! \brief Receive virial and energy from PME rank */
static void receive_virial_energy(t_commrec *cr,
matrix vir_q, real *energy_q,
matrix vir_lj, real *energy_lj,
real *dvdlambda_q, real *dvdlambda_lj,
float *pme_cycles)
{
gmx_pme_comm_vir_ene_t cve;
if (cr->dd->pme_receive_vir_ener)
{
if (debug)
{
fprintf(debug,
"PP rank %d receiving from PME rank %d: virial and energy\n",
cr->sim_nodeid, cr->dd->pme_nodeid);
}
#if GMX_MPI
MPI_Recv(&cve, sizeof(cve), MPI_BYTE, cr->dd->pme_nodeid, 1, cr->mpi_comm_mysim,
MPI_STATUS_IGNORE);
#else
memset(&cve, 0, sizeof(cve));
#endif
m_add(vir_q, cve.vir_q, vir_q);
m_add(vir_lj, cve.vir_lj, vir_lj);
*energy_q = cve.energy_q;
*energy_lj = cve.energy_lj;
*dvdlambda_q += cve.dvdlambda_q;
*dvdlambda_lj += cve.dvdlambda_lj;
*pme_cycles = cve.cycles;
if (cve.stop_cond != gmx_stop_cond_none)
{
gmx_set_stop_condition(cve.stop_cond);
}
}
else
{
*energy_q = 0;
*energy_lj = 0;
*pme_cycles = 0;
}
}
