Commit 388eab5e authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

correctly initialize `thermo_virial` in fix poems and protect access to... 

correctly initialize `thermo_virial` in fix poems and protect access to vflag_XXX by checking for evflag !=0
parent a500048c

src/POEMS/fix_poems.cpp

+9 −6
Original line number Diff line number Diff line
@@ -76,6 +76,7 @@ FixPOEMS::FixPOEMS(LAMMPS *lmp, int narg, char **arg) : 
  time_integrate = 1;

  rigid_flag = 1;

  virial_flag = 1;

  thermo_virial = 1;

  dof_flag = 1;



  MPI_Comm_rank(world,&me);
@@ -683,6 +684,7 @@ void FixPOEMS::setup(int vflag) 


  // guestimate virial as 2x the set_v contribution



  if (evflag) {

    if (vflag_global)

      for (n = 0; n < 6; n++) virial[n] *= 2.0;

    if (vflag_atom) {
@@ -690,6 +692,7 @@ void FixPOEMS::setup(int vflag) 
        for (n = 0; n < 6; n++)

          vatom[i][n] *= 2.0;

    }

  }



  // use post_force() to compute initial fcm & torque

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