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LAMMPS LAMMPS Mailing List Mirror
1

Dear all,

I have a problem when trying to run LAMMPS together with Kokkos package. I use Makefile.kokkos_cuda from /src/MAKE/OPTIONS/ directory. Compiling and creating of an executable is successful.

When I try to run LAMMPS from the command line using the commands:
mpirun -np 1 lmp_kokkos_cuda -k on t 10 -sf kk -in in.eam

with the test input script:

variable x index 1

variable y index 1

variable z index 1

variable xx equal 80*$x

variable yy equal 80*$y

variable zz equal 80*$z

units metal

atom_style atomic

lattice fcc 3.615

region box block 0 {xx} 0 {yy} 0 ${zz}

create_box 1 box

create_atoms 1 box

pair_style eam

pair_coeff 1 1 Cu_u3.eam

velocity all create 1600.0 376847 loop geom

neighbor 1.0 bin

neigh_modify every 1 delay 5 check yes

fix 1 all nve

fix 2 all deform 1 x erate 0.001

timestep 0.005

thermo 50

dump 1 all atom 50 test.dump

run 100

I see the following text in the terminal:

LAMMPS (10 Feb 2015)

KOKKOS mode is enabled (…/lammps.cpp:490)

using 10 OpenMP thread(s) per MPI task

Lattice spacing in x,y,z = 3.615 3.615 3.615

Created orthogonal box = (0 0 0) to (289.2 289.2 289.2)

1 by 1 by 1 MPI processor grid

Created 2048000 atoms

Neighbor list info …

1 neighbor list requests

update every 1 steps, delay 5 steps, check yes

master list distance cutoff = 5.95

Setting up run …

But no additional messages in terminal appear and the program never ends, at the same time I see start of 10 threads in Htop.

Does anybody propose what is wrong and how to solve this problem?

Sincerely,

Vasilii Krasnikov.

2

please note that a) KOKKOS is a fairly experimental package, so you
are strongly advised to always update to the very latest development
version before reporting any problem, and b) that you need to specify
how you compiled KOKKOS support with which compiler on what platform
for what kind of device(s), since there are so many ways how this can
be done.

also, you should report whether the same input works correctly
*without* activating KOKKOS support.

thanks,
     axel.

3

When I try to run LAMMPS from the command line using the commands:
mpirun -np 1 lmp_kokkos_cuda -k on t 10 -sf kk -in in.eam
...
Setting up run ... But no additional messages in terminal appear and
the program never ends, at the same time I see start of 10 threads in Htop.

This is a huge system. What happens if you change:

variable xx equal 80*$x
variable yy equal 80*$y
variable zz equal 80*$z

to:

variable xx equal 10*$x
variable yy equal 10*$y
variable zz equal 10*$z

or similar?

Regards

M.