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Re: [lammps-users] ERROR: Invalid fix style
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Re: [lammps-users] ERROR: Invalid fix style


From: Stefan Paquay <stefanpaquay@...24...>
Date: Wed, 20 Sep 2017 11:42:44 -0400

Did you recompile after installing the packages?

On Wed, Sep 20, 2017 at 11:36 AM, R. Varsha <varsharani.0909@...24...> wrote:
> Hello all,
>
> I am trying to run my simulation of ionic current. While running I am
> getting the following error-
> ERROR: Invalid fix style (../modify.cpp:714)
>
> I went through mailing list for the same error and I found about to install
> some required packages -
> rigid , misc.
>
> After the installation of such packages still I am facing same error.
>
> Please help me in this regard.
>
> Input file-
>
>  units           real
> dimension    3
> boundary     p p p
> atom_style     full
> #atom_modify    map array
> neigh_modify    delay 0 every 1 check yes
> processors     * * *
>
> variable timecoef equal 1.00
> variable T equal 300
> variable thermo_itv equal 50
> variable dump_itv equal 50
> variable dumpvel_itv equal 50
> variable equi_steps equal 100000
> variable flow_stepsA equal 40000
> variable seed equal 2012
> #variable fid equal 30604
> # atom definition:
> read_data     bulk_solution.lammps
>
> ###############################################
> # group definition:
> group           hydrogens type 2
> group           oxygen type 1
> group           fluidmols type 1 2
> group           potassium type 3
> group           chloride type 4
> group           ions type 3 4
> group           solutions type 1 2 3 4
> #################################################
> # force fields
> variable        rcF equal 12.0
> pair_style      lj/cut/coul/long  ${rcF} ${rcF}
> pair_coeff      1 1  0.15539 3.1656
> pair_coeff      2 2  0.0     0.0          # H
> pair_coeff      3 3  0.43    2.84         # K
> pair_coeff      4 4  0.0128  4.83         # Cl
> pair_modify    mix arithmetic
> ############################################
> kspace_style    pppm 1e-05
> dielectric      1.0
> bond_style      harmonic
> bond_coeff      1 450.0 1.0
>
> angle_style     harmonic
> angle_coeff     1 100.0 109.47
> print "Angle"
>
> # minimization
> min_style       sd
> minimize        1.0e-4 1.0e-5 1000 10000
> print "Min"
> ###############################################3
> reset_timestep 0
> timestep ${timecoef}
> compute fluidtemp solutions temp
> velocity  solutions create ${T} ${seed} dist gaussian temp fluidtemp mom yes
> rot yes units box
> ######################################################################################
> #fix 1 fluidmols shake 0.0001 20 0 b 1 a 1
> dump 2 ions dcd 1000 ions.dcd
> dump 3 all custom 5000 system.lammpstrj id type x y z
> #fix 3 solutions  nvt temp 300 300 100.0
> run 1000000
> #####################################################
> #fix 4 all efield 0.0 0.0 0.1    #L=40A 1lammps=V/A*40A=40V
> ####################################################################################################
> reset_timestep 0
> thermo ${thermo_itv}
> thermo_style    multi
> restart         1000 extend_01.restart1 extend_01.restart2
> run 15000000
>
>
>
>
>
> Thanks & Regards
>
>
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