diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index 25e6870bd8..535359f069 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -348,6 +348,8 @@ void FixMDIQM::post_force(int vflag) if (ierr) error->all(FLERR, "MDI: 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