Could not compute g_ewald - User Misc potential

Dear all,

I’m currently trying to implement a new potential in Lammps (potential from Feuston Garofalini, see "Empirical Three-Body Potential for Vitreous Silica", B. P. Feuston and S. H. Garofalini, J. Chem. Phys., 89 (1988) 5818) and when setting up the coulombic part I have the error given in Subject.

As it comes from a potential of my own (created from other potentials like Born/coul/long and Tersoff for the 3body part), I understand it is not the point of that list to debug my code. Nevertheless, would it be possible for the developers to give me some hints of where this type of error could come from ?

Thank you in advance

Alexandre BARTHELEMY|R&D Engineer

T. +33 (0)4 38 92 17 30

[email protected]…3997… | www.soitec.com

Soitec | Parc Technologique des Fontaines, 38190 Bernin (France)

Ce message, ainsi que tous les fichiers joints, est exclusivement destiné aux personnes dont le nom figure ci-dessus. Il peut contenir des informations dont la divulgation est à ce titre rigoureusement interdite. Dans l’hypothèse où vous avez reçu ce mail par erreur, merci de le renvoyer à l’adresse email ci-dessus et de détruire toute copie.
This message and any of the attachments may contain proprietary material for the sole use of the intended recipient. Any review or distribution by others is strictly prohibited. If you are not the intended recipient please contact the sender and delete all copies.

G_ewald is only used in connection with long-range
Coulombic solvers. Are you wanting to use Ewald
or PPPM with FG? If so, there is some hand-shaking
between the two that has to be setup correctly.

Steve

I do want to use long range coulomb indeed.
I used sample from born/long/coul to set up this with FG. I'll double check the code.

Alexandre

-----Message d'origine-----