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


From: Maria Silvina Moyano <silvina.moyano.zardain@...24...>
Date: Thu, 27 Jul 2017 12:07:55 -0300

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       ./lammps.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

Silvina