I am Tuan Ho from geochemistry department, Sandia National Labs
I am trying to insert CO2 into an empty box using gcmc command. (Lammps 7Dec2015 version). I attached the input file and CO2 molecule file.
My problem is that when I use:
pair_style lj/cut/coul/long 12
kspace_style pppm 0.0001
the simulation will not run. ERROR: Could not compute g_ewald (…/pppm.cpp:1277)
But when I use
pair_style lj/cut/coul/cut 12
It run well.
My question is: does gcmc work with long range interactions? Reading Lammps descripsion it seems to me that it should. For some reason it didn’t work for me.
I am Tuan Ho from geochemistry department, Sandia National Labs
I am trying to insert CO2 into an empty box using gcmc command. (Lammps
7Dec2015 version). I attached the input file and CO2 molecule file.
My problem is that when I use:
pair_style lj/cut/coul/long 12
kspace_style pppm 0.0001
the simulation will not run. ERROR: Could not compute g_ewald
(../pppm.cpp:1277)
But when I use
pair_style lj/cut/coul/cut 12
It run well.
My question is: does gcmc work with long range interactions? Reading Lammps
descripsion it seems to me that it should. For some reason it didn’t work
for me.
if you start from an empty box, the algorithm that tries to guess the
ewald/pppm parameters from setting the convergence only won't work.
try determining them from a test calculation with a full box of the
same size and then set them manually.