Cannot open EAM potential file Be_agrawal.eam

Hi all,

I have added a new potential file Be_Agarwal.eam (developed by Agarwal et al in 2013) in the lammps potentials directory but when i am calling it from my script in windows. Error is coming: cannot open EAM potential file.

pair_style hybrid tersoff morse 6.5 eam eam/alloy
pair_coeff * * tersoff SiC.tersoff NULL NULL NULL NULL C C C
pair_coeff 13 57 morse 0.1063 1.8071 2.3386
pair_coeff 13 4 morse 1.1063 1.8071 2.3386
pair_coeff 4 5
7 morse 2.1063 1.8071 2.3386
pair_coeff 13 13 eam Cu_u3.eam
pair_coeff 4 4 eam Be_Agrawal.eam/alloy

Should i need to modify something somewhere else?

Hi all,
I have added a new potential file Be_Agarwal.eam (developed by Agarwal et al
in 2013) in the lammps potentials directory but when i am calling it from my
script in windows. Error is coming: cannot open EAM potential file.

pair_style hybrid tersoff morse 6.5 eam eam/alloy
pair_coeff * * tersoff SiC.tersoff NULL NULL NULL NULL C C C
pair_coeff 1*3 5*7 morse 0.1063 1.8071 2.3386
pair_coeff 1*3 4 morse 1.1063 1.8071 2.3386
pair_coeff 4 5*7 morse 2.1063 1.8071 2.3386
pair_coeff 1*3 1*3 eam Cu_u3.eam
pair_coeff 4 4 eam Be_Agrawal.eam/alloy

Should i need to modify something somewhere else?

look at this again. _very carefully_!
there is an inconsistency with you say you did and what your input contains.
it looks like you used the find/replace function of your editor incorrectly.

axel.

Sorry, Couldn’t figure it out…
Error is coming like: Cannot open EAM potential file Be_Agrawal.eam/alloy.

Do you have a potential file called Be_Agrawal.eam/alloy? My guess is that you have a potential file called Be_Agrawal.eam as you stated initially.

Anders

Thank you @Anders,@Axel. Actually name was wrongly put.

However now i am getting error in mass value. I have put mass value in script file similar to that of what is given in potential file (mass 4 9.012).

Still I Got ERROR: Invalid mass value (…/atom.cpp:1442)

.

Thank you @Anders,@Axel. Actually name was wrongly put.

However now i am getting error in mass value. I have put mass value in
script file similar to that of what is given in potential file (mass 4
9.012).

with EAM potentials, you do not need to provide the mass. it is read
from the potential file.

Still I Got ERROR: Invalid mass value (../atom.cpp:1442)

run your script with -echo screen and see at which command the error happens.
it could also be, that the potential file is not parsed correctly or
your pair_coeff line is still incorrect.

axel.

Hi, i think the problem is something else:

there are originally 6 types of atoms. 7th type (type 4) is uniformly distributed incorporated by type/fraction command in region work where already base material atoms are placed as type 5,6,7 (Cu atoms).

type 1,2,3 are C atoms. Now when i remove type 4 then program is running well otherwise is showing error just after pair_coeff 4 4 … in the cmd screen after using echo screen command.

group w_new region work_new
group w_mobile union w_thermo w_new
group work region workpiece
set group w_bound type 1 ###boundary-fixed
set group w_thermo type 2 ###thermostat-constant temp
set group w_new type 3 ###
set group work type/fraction 4 0.02 5641300 ###type 4 is 2% distributed
set group T_bound type 5
set group T_thermo type 6
set group T_new type 7

######Interatomic Potential
pair_style hybrid tersoff morse 6.5 eam eam/alloy
pair_coeff * * tersoff SiC.tersoff NULL NULL NULL NULL C C C
pair_coeff 13 57 morse 0.1063 1.8071 2.3386
pair_coeff 13 4 morse 1.1063 1.8071 2.3386
pair_coeff 4 5
7 morse 2.1063 1.8071 2.3386
pair_coeff 13 13 eam Cu_u3.eam
pair_coeff 4 4 eam Be_Agrawal.eam.alloy

ERROR: Invalid mass value (…/atom.cpp:1442)

Hi, i think the problem is something else:

no. i disagree. i still see you have inconsistent
pair_style/pair_coeff settings and there is a *very* good chance, that
the potential file is not read correctly, because its format doesn't
match with what you specify.

there are originally 6 types of atoms. 7th type (type 4) is uniformly
distributed incorporated by type/fraction command in region work where
already base material atoms are placed as type 5,6,7 (Cu atoms).
type 1,2,3 are C atoms. Now when i remove type 4 then program is running
well otherwise is showing error just after pair_coeff 4 4 .... in the cmd
screen after using echo screen command.

which proves that my assessment was and is correct.

axel.

hi,

Right, there is problem in format style. Potential file is required to have setfl format.

Now if i directly save the file in setfl format, it remains the same problem.

So, what is to be changed?

pair_style hybrid tersoff morse 6.5 eam eam/alloy
pair_coeff 4 4 eam Be_Agrawal.eam.setfl

Error: Invalid mass value

hi,
Right, there is problem in format style. Potential file is required to have
setfl format.

no. not for pair style eam. that is for eam/alloy or eam/fs. RTFM!

Now if i directly save the file in setfl format, it remains the same
problem.

So, what is to be changed?

pair_style hybrid tersoff morse 6.5 eam eam/alloy
pair_coeff 4 4 eam Be_Agrawal.eam.setfl

Error: Invalid mass value

this is all too confusing and i am repeating the same things over and
over again. that means, there is something wrong with your overall
problem solving strategy and i don't have the time to make up for it
and do your work for you.

more importantly, it appears to me, that you haven't done due
diligence on your input and are trying to set up a complex system
without having properly tested the components individually and how
they have to be used correctly. it is hard to tell from minimal input
fragments what is wrong, but if LAMMPS gives you errors, you are doing
things wrong.

your best chance to resolve this is to step back, and build simple
test inputs for each component and validate potential parameters and
settings. then you can incrementally add components to build the
actual target system.

axel.

As per advice, I simulated a simple system containing only Be atoms and using same potential. However program not running. lmp_serial stops working.

I think potential file is not opened during run. Kindly tell what is being missed!!!

As per advice, I simulated a simple system containing only Be atoms and
using same potential. However program not running. lmp_serial stops working.
I think potential file is not opened during run. Kindly tell what is being
missed!!!

sorry, but this is not the "general LAMMPS input script debugging"
mailing list. we don't have time to test and debug every input that
people cannot get to work.

please see: http://lammps.sandia.gov/doc/Section_errors.html
for recommendation on how to figure out problems and what you can do
to resolve them.
please also look through the mailing list archives where i have
explained multiple times how to get a stack trace with gdb to identify
the origin of crashes.

axel.