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more debugging

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This commit is contained in:
Steve Plimpton
2023-01-30 14:08:18 -07:00
parent 8bc8f3eb4c
commit 243fcbf47d
1 changed files with 2 additions and 49 deletions
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51
src/MDI/fix_mdi_qmmm.cpp
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@ -11,53 +11,6 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
QMMM with LAMMPS as MDI driver for MM and a quantum code as MDI engine for QM
specified group = QM atoms, remaining atoms are MM atoms
two modes for QMMM coupling: DIRECT and POTENTIAL
-- DIRECT mode:
charge on all QM atoms must be zero
QM atoms have no bonds between them
post_force:
MDI send QM coords via >COORDS
MDI send MM coords, MM charges via >CLATTICE, >LATTICE
invoke the QM code
MDI recv QM energy via <PE
MDI recv QM forces via <FORCES ?
MDI recv MM forces via <FORCES ?
total force on all atoms = MM forces + received QM/MM forces
total energy = MM energy + received QM energy
-- POTENTIAL mode:
charge on QM atoms is set by QM code each timestep
QM atoms have no bonds between them
pre_force:
compute Coulombic portion of FF, pair_style and optional kspace
ecoul[] = per-atom Coulomb energy for each atom
may require comm from ghost atoms for pairwise terms
calculate Coulomb potential for each QM atom
qpotential[i] = ecoul[i] - double sum over QM atoms (qI qJ / rij)
divide by Q of QM atom
MDI send QM coords, QM Coulomb pnential via >COORDS, >POTENTIAL_AT_NUCLEI
invoke the QM code
MDI recv QM energy, forces, charges via <PE, <FORCES, <CHARGES
reset charges on QM atoms, comm to ghost atoms
store QM energy and forces
post_force:
QM engine should subtract QM/QM contributions to energy and forces
else LAMMPS will need to do it
total force on all atoms = MM forces + stored QM forces
total energy = MM energy + stored QM energy
------------------------------------------------------------------------- */
#include "fix_mdi_qmmm.h"
#include "atom.h"
#include "comm.h"
@ -185,7 +138,7 @@ FixMDIQMMM::FixMDIQMMM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
if (3*ngroup > MAXSMALLINT)
error->all(FLERR,"Fix mdi/qmmm quantum group has too many atoms");
nqm = ngroup;
nmm = atom->natoms = nqm;
nmm = atom->natoms - nqm;
// QM atom memory
@ -413,7 +366,6 @@ void FixMDIQMMM::init()
set_qmm();
ierr = MDI_Send_command(">LATTICE", mdicomm);
if (ierr) error->all(FLERR, "MDI: >LATTICE command");
printf("SEND LATTICE nmm %d qmm %g %g %g\n",nmm,qmm[0],qmm[1],qmm[2]);
ierr = MDI_Send(qmm, nmm, MDI_DOUBLE, mdicomm);
if (ierr) error->all(FLERR, "MDI: >LATTICE data");
}
@ -511,6 +463,7 @@ void FixMDIQMMM::pre_force(int vflag)
// use xqm_mine and qqm_mine for all QM atoms
set_xqm();
set_qqm();
for (int i = 0; i < nqm; i++) qpotential_mine[i] = 0.0;