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This commit is contained in:
Steve Plimpton
2022-07-21 17:03:13 -06:00
parent abb27ad1a5
commit 1777f16d13
1 changed files with 7 additions and 0 deletions
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7
src/MDI/fix_mdi_qm.cpp
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@ -348,6 +348,8 @@ void FixMDIQM::post_force(int vflag)
if (ierr) error->all(FLERR, "MDI: <FORCES data");
MPI_Bcast(buf3, 3 * n, MPI_DOUBLE, 0, world);
printf("MDI FORCE: %g %g %g: %g %g %g\n",buf3[0],buf3[1],buf3[2],buf3[3],buf3[4],buf3[5]);
// fqm = fix output for peratom QM forces
// use atomID of local atoms to index into ordered buf3
@ -358,6 +360,8 @@ void FixMDIQM::post_force(int vflag)
fqm[i][2] = buf3[3 * index + 2] * mdi2lmp_force;
}
printf("MDI FORCE: %g %g %g: %g %g %g\n",buf3[0],buf3[1],buf3[2],buf3[3],buf3[4],buf3[5]);
// optionally add forces to owned atoms
// use atomID of local atoms to index into ordered buf3
@ -371,6 +375,9 @@ void FixMDIQM::post_force(int vflag)
}
}
double **f = atom->f;
printf("LMP FORCE: %g %g %g: %g %g %g\n",f[0][0],f[0][1],f[0][2],f[1][0],f[1][1],f[1][2]);
// optionally request stress tensor from MDI engine, convert to virial
// qm_virial = fix output for global QM virial