relax_box: add nb build check, add zeroing v

    int icompute = modify->find_compute("thermo_press");

    pressure = modify->compute[icompute];

    pflag = 1;

  }

}

void MinAdaptGlok::relax_box()

{

  // rescale simulation box and scale atom coords for all atoms

  // based on change_box.cpp

  // inspired by change_box.cpp

  int i,n;

  double **x = atom->x;

  double **v = atom->v;

  double epsilon,disp;

  int nlocal = atom->nlocal;

  neighbor->setup_bins();

  comm->exchange();

  comm->borders();

  if (neighbor->check_distance()) neighbor->build(1);

  if (neighbor->decide()) neighbor->build(1);

  // ensure the virial is tallied, update the flag

  pressure->addstep(update->ntimestep);

  update->vflag_global = update->ntimestep;

  // Only when the presure is not yet free:

  // - compute and apply box re-scaling

  // - freez atoms

  if (pflag != 1){

    // compute pressure and change simulation box

    pressure->compute_scalar();

    for (i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);

    domain->reset_box();

    // freez atoms velocities when the box is rescaled

    // prevent atoms getting unintended extra velocity

    for (int i = 0; i < nlocal; i++)

      v[i][0] = v[i][1] = v[i][2] = 0.0;

  }

}

/* ---------------------------------------------------------------------- */

        }

      }

      // stopping criterion while stuck in a local bassin

      // stopping criterion while stuck in a local bassin of the PES

      // only checked when the box dimesions are not modified bu relax_box()

      vdotf_negatif++;

      if (max_vdotf_negatif > 0 && vdotf_negatif > max_vdotf_negatif)

      if (pflag == 1 && max_vdotf_negatif > 0 && vdotf_negatif > max_vdotf_negatif)

        return MAXVDOTF;

      // inertia correction