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Re: [lammps-users] [EXTERNAL] Help lj/gromacs/coul/gromacs + pppm + respa + shake
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Re: [lammps-users] [EXTERNAL] Help lj/gromacs/coul/gromacs + pppm + respa + shake

From: "Moore, Stan" <stamoor@...3...>
Date: Thu, 27 Jul 2017 15:20:25 +0000

You must use a “*/coul/long” style with Kspace solver pppm.



From: Maria Silvina Moyano [mailto:silvina.moyano.zardain@...24...]
Sent: Thursday, July 27, 2017 9:08 AM
Subject: [EXTERNAL] [lammps-users] Help lj/gromacs/coul/gromacs + pppm + respa + shake


Dear developers,


I am currently using Lammps 7th-Nov-2016.  I am attempting to use the pair style lj/gromacs/coul/gromacs with a kspace solver, more specifically the pppm solver, as part of a simualtion with the MARTINI force field with run_style respa, where the SHAKE alogrithm is also incorporated.


The relevant lines of the input are as follows


pair_style      lj/gromacs/coul/gromacs 9.0 12.0 0.000001 12


bond_style      harmonic

angle_style     cosine/squared


kspace_style    pppm 1.0e-5


special_bonds   lj/coul 0 1 1


read_data       ./


run_style        respa 4 2 2 2 bond 1 angle 2 pair 3 kspace 4


I have performed multiple test simulations using 1 processor and so far I have only obtained the error message,


ERROR: KSpace style is incompatible with Pair style (../kspace.cpp:188)


I have used multiple different kspace solvers to overcome this error but the simulation with only run when no kspace solver is selected.


While I have read the manual, I do not fully understasnd how to implement this pair style with my the desired pppm solver.


Could you please explain how to perform a simulation using these four components, i.e. kspace pppm, pair style lj/gromacs/coul/gromacs fix id groupID shake and run style respa, in Lammps


Thanks in advance