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Re: [lammps-users] regarding simulation
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Re: [lammps-users] regarding simulation


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 3 May 2018 08:04:43 -0400



yes, because all paths are considered relative to the working directory of the executable unless they start with a / and then have to be a full path.
in your first screenshot you were launching LAMMPS in your home directory, and that is not where you put your input or the potential file.
now, when launching LAMMPS, you did pass the relative path to the input file, but inside the input file, there is no path, so LAMMPS will try too find the EAM file in the current folder (or in the folder pointed to by the LAMMPS_POTENTIALS environment variable).

anyway, it is considered good practice to launch LAMMPS in the same folder, where you place your input deck. if you do this, the error message will magically go away.

axel.

On Thu, May 3, 2018 at 6:14 AM, nikhilesh jaladi <jaladinikhilesh@...24...> wrote:
i have placed th eam file where i have saved the code

it still gives me the same error.

On Wed, May 2, 2018 at 3:20 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:


On Wed, May 2, 2018 at 6:10 PM, nikhilesh jaladi <jaladinikhilesh@...24...> wrote:
Yes, I did. 

​prove it!​
​what i see in your screenshot tells a different story.

axel.​

 

On Wed, 2 May 2018, 12:23 pm Axel Kohlmeyer, <akohlmey@...24...> wrote:
Well, did you put the potential file where LAMMPS looks for it? 



--
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.

On Wed, May 2, 2018, 11:26 nikhilesh jaladi <jaladinikhilesh@...24...> wrote:
i took the advises given for my code. i have changed the units to metal. now i am just trying to simulate gold particles at the start and end of my channel. i am getting the following error. for some reason th  eam file is not detected can anyone help me with the error.

below is the reference and error



this the code
clear
log             data.85K_heating.log
units        metal
boundary    p p p
atom_style    atomic
region          box block 0 150 0 6 0 6
create_box      1 box
region          1 block   0 1 0 6 0 6
region          2 block   149 150 0 6 0 6

# Create Au atoms
lattice         fcc 4.08
create_atoms    1  region 1
create_atoms    1  region 2
mass        1 196.966
pair_style    eam
pair_coeff    * * Au_u3.eam   
velocity    all create 85.0 1 dist gaussian
neighbor    2.5 bin
neigh_modify    every 2 delay 10
fix        1 all npt temp 85.0 85.0 25.0 iso 20.0 20.0 100000.0
minimize     1.0e-4 1.0e-6 1000 10000
timestep    5
run_style    verlet
thermo         500
dump         85Kheat all custom 5000 heating_sim_85K.dim.*lammpstrj x y z
thermo_style     custom step pe press temp vol ke etotal density
run        100000



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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.




--
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.