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


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 20 Sep 2017 11:57:25 -0400



On Wed, Sep 20, 2017 at 11:43 AM, Stefan Paquay <stefanpaquay@...24...> wrote:
Actually, with your attached script it is impossible to get this error
as all your fixes are commented out.

​and for all fixes that are part of a package which must be installed, the name of that package is listed​ in the documentation of that fix.

axel.

 

On Wed, Sep 20, 2017 at 11:42 AM, Stefan Paquay <stefanpaquay@...24...> wrote:
> 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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>>

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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.