[lammps-users] ERROR:cannot use Ewald with Triclinic box

Dear lammps users,

I compiled lammps-23May07 with a modified make-g++. I tried a triclinic box simulation and got the error:cannot use Ewald with Triclinic box.
The performance on the cubic box is normal.

Any suggestion is appreciated. Thanks.

Xiandong Liu

As mentioned in “http://lammps.sandia.gov/bug.html” under ‘7 Mar 2007’ patch notes:

“Currently, certain LAMMPS features can NOT be used in triclinic mode, but we plan to enable them one by one in the future. These include Kspace solvers (Ewald or PPPM), fix npt and fix nph, fix ave/spatial (in tilted dimensions), and fix volume/rescale and fix uniaxial. The NPT and NPH integrators need a Parinello/Rahman option to enable all 6 box parameters to change during a simulation (3 box sizes and 3 tilt factors). We plan to replace the volume/rescale and uniaxial fixes with a more general “fix deform” that can change any of the 6 triclinic box parameters in specified ways. This will also enable a continuous shear strain to be imposed on a periodic box, e.g. to compute viscosity in a polymer melt. We also plan to add options to enable various kinds of NEMD (non-equilibrium MD) and SLODD dynamics simulations.”



Unfortunately we have not integrated our new Ewald version that is compatible with triclinic geometries into the main branch. It will be added shortly.