Hello, I want to simulate aluminum oxide in the LAMPS program using OPENDKIM. I am attaching an input to start the calculation in LAMMPS.
Define KIM model and get Si diamond lattice parameter for this potential
kim init Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000 real
kim query a0 get_lattice_constant_cubic crystal=[“fcc”] species=[“Al”,“oy4”] units=[“angstrom”]
Setup diamond crystal
boundary p p p
lattice fcc ${a0}
region simbox block 0 2 0 2 0 2 units lattice
create_box 2 simbox
create_atoms 2 box
mass 1 26.981530
mass 2 16.000000
Define atom type to species mapping
kim interactions Al O
Compute energy
run 0
write_data test.data
It turns out that such a mistake.
oxt@oxt-MS-7C56:~/DATTA$ lmp_gpu -sf gpu -pk gpu 1 -in run.in
LAMMPS (29 Aug 2024 - Update 1)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
Using KIM Simulator Model : Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000
For Simulator : LAMMPS 8 Feb 2019
Running on : LAMMPS 29 Aug 2024
*** buffer overflow detected ***: terminated
[oxt-MS-7C56:97024] *** Process received signal ***
[oxt-MS-7C56:97024] Signal: Aborted (6)
[oxt-MS-7C56:97024] Signal code: (-6)
[oxt-MS-7C56:97024] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x45320)[0x71d4b8845320]
[oxt-MS-7C56:97024] [ 1] /lib/x86_64-linux-gnu/libc.so.6(pthread_kill+0x11c)[0x71d4b889eb1c]
[oxt-MS-7C56:97024] [ 2] /lib/x86_64-linux-gnu/libc.so.6(gsignal+0x1e)[0x71d4b884526e]
[oxt-MS-7C56:97024] [ 3] /lib/x86_64-linux-gnu/libc.so.6(abort+0xdf)[0x71d4b88288ff]
[oxt-MS-7C56:97024] [ 4] /lib/x86_64-linux-gnu/libc.so.6(+0x297b6)[0x71d4b88297b6]
[oxt-MS-7C56:97024] [ 5] /lib/x86_64-linux-gnu/libc.so.6(+0x136c19)[0x71d4b8936c19]
[oxt-MS-7C56:97024] [ 6] /lib/x86_64-linux-gnu/libc.so.6(+0x1365d4)[0x71d4b89365d4]
[oxt-MS-7C56:97024] [ 7] lmp_gpu(+0x5ef914)[0x58ababc64914]
[oxt-MS-7C56:97024] [ 8] lmp_gpu(+0x5f0429)[0x58ababc65429]
[oxt-MS-7C56:97024] [ 9] lmp_gpu(+0x5e0220)[0x58ababc55220]
[oxt-MS-7C56:97024] [10] lmp_gpu(+0x2f1977)[0x58abab966977]
[oxt-MS-7C56:97024] [11] lmp_gpu(+0x2f25de)[0x58abab9675de]
[oxt-MS-7C56:97024] [12] lmp_gpu(+0x2dcbc1)[0x58abab951bc1]
[oxt-MS-7C56:97024] [13] /lib/x86_64-linux-gnu/libc.so.6(+0x2a1ca)[0x71d4b882a1ca]
[oxt-MS-7C56:97024] [14] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x8b)[0x71d4b882a28b]
[oxt-MS-7C56:97024] [15] lmp_gpu(+0x2e45c5)[0x58abab9595c5]
[oxt-MS-7C56:97024] *** End of error message ***
Emergency shutdown (the memory image has been reset to disk)
Can you please tell me what the reason is?