help:abrupt stop working of lmp_win_mpi.exe

dear all:
I am using pppm for water simulation in lammps using lmp_win_mpi.exe. When the scale is very small, it is ok to run. However, when the scale is large, name more than 10000 or so, lammps will stop working, just read the bonds. I capture the picture of the stop woring scene, and i attached my in file and data file to this email.
Yunhui Chen

捕获.JPG

in.mysystem (3.09 KB)

tip4p.dat (1.84 MB)

dear all:
     I am using pppm for water simulation in lammps using lmp_win_mpi.exe.
When the scale is very small, it is ok to run. However, when the scale is
large, name more than 10000 or so, lammps will stop working, just read the
bonds. I capture the picture of the stop woring scene, and i attached my in
file and data file to this email.

this is not lammps' problem, but your data
file is not correctly formatted. your last line
does not have an end-of-line character, so
lammps cannot read it properly.

to make sure, you should always have an
additional empty line at the end of your data files.

axel.

Thank you for replying my e-mail! and i have solved this problem by having additional empty line at the end!
I have another question: what is the maximum atoms number that lammps could calculate?

Thank you for replying my e-mail! and i have solved this problem by having additional empty line at the end!
I have another question: what is the maximum atoms number that lammps could calculate?

More than than what I know to describe in words. Provided you have a properly compiled 64-bit binary on a 64-bit operating system running on a machine with enough ram and enough patience.

Under less optimal circumstances some tens of millions or less depending on available ram.

Axel

2^63 which as I recall is about 9x10^18.

Steve

Dear all:
I am researching on the indentation on Cu saturated with water, but the pair_coeff are always not right, but i can’t figure out where the problem is, could you please help me??

pair_style hybrid eam morse 7.0 lj/cut/coul/long/tip4p 2 3 1 1 0.1250 14.0 lj/cut 7.0

pppm ewald

kspace_style pppm/tip4p 0.0001

pair_coeff * * eam Cu_u6.eam #Cu-Cu
pair_coeff 2 * lj/cut 0.38 2.444 #Cu-O
pair_coeff 2 6 lj/cut 0.4785 3.275 #O-C
pair_coeff 2 2 lj/cut/coul/long/tip4p 0.16275 3.16435
pair_coeff 3 3 lj/cut/coul/long/tip4p 0.0 0.0
pair_coeff 2 3 lj/cut/coul/long/tip4p 0.0 0.0 #H-O-H
pair_coeff 1 6 morse 0.087 51.4 2.05
pair_coeff 4 6 morse 0.087 51.4 2.05
pair_coeff 5 6 morse 0.087 51.4 2.05
pair_coeff 6 6 morse 2.423 2.522 0.2555 #C-C
special_bonds lj 0.0 0.0 0.0 coul 0.0 0.0 0.0

1,4,5 cu
2 O
3 H
6 C

How many atom types have you defined and what is the error
LAMMPS is giving?

Steve

Steve,
I have six atom types, 3 cu types(set as 1,4,5),1 c type(set as 6), and H2O(H set as 3, O set as 2).
I use eam potential (Cu_u6.eam) for Cu-Cu interation
morse potential for C-C, C-Cu
lj/cut potential for C-O,Cu-O
lj/cut/coul/long/tip4p for H2O
my potential is written as below:

pair_style hybrid eam morse 7.0 lj/cut/coul/long/tip4p 2 3 1 1 0.1250 14.0 lj/cut 7.0

pppm ewald

kspace_style pppm/tip4p 0.0001

pair_coeff * * eam Cu_u6.eam #Cu-Cu
pair_coeff 2 * lj/cut 0.38 2.444 #Cu-O
pair_coeff 2 6 lj/cut 0.4785 3.275 #O-C

pair_coeff 2 2 lj/cut/coul/long/tip4p 0.16275 3.16435
pair_coeff 3 3 lj/cut/coul/long/tip4p 0.0 0.0
pair_coeff 2 3 lj/cut/coul/long/tip4p 0.0 0.0 #H-O-H

pair_coeff 1 6 morse 0.087 51.4 2.05
pair_coeff 4 6 morse 0.087 51.4 2.05
pair_coeff 5 6 morse 0.087 51.4 2.05
pair_coeff 6 6 morse 2.423 2.522 0.2555 #C-C

#pair_coeff 3 6 lj/cut 0.0 0.0 #C-H
#pair_coeff 1 3 lj/cut 0.0 0.0 #Cu-H
#pair_coeff 4 3 lj/cut 0.0 0.0 #Cu-H
#pair_coeff 5 3 lj/cut 0.0 0.0 #Cu-H

special_bonds lj 0.0 0.0 0.0 coul 0.0 0.0 0.0

what lammps gives is:
ERROR on proc 0: all pair coeffs are not set <pair_hybrid.cpp:476>

I think maybe i should define the interation between H ion and other atoms, but as far as i concern, H ion has no interation with other atoms for my simulation, so i define it with lj/cut 0.0 0.0, then the lammps gives:
Incorrect args for pair coefficients <pair_lj_cut.cpp:474>

You have no interactions defined between type 1 and 2.
1/3, 3/4, etc

Steve