The modifications works very well. Thanks for this. Although, i encountered an error while running the lammps in the subsequent cells. The error is:
LAMMPS (29 Aug 2024 - Development - 6d634dc-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
using 1 OpenMP thread(s) per MPI task
Reading data file ...
orthogonal box = (0 0 0) to (10.862 10.862 10.862)
1 by 1 by 1 MPI processor grid
reading atoms ...
64 atoms
read_data CPU = 0.001 seconds
Allegro is using input precision f and output precision d
Allegro: Loading model from ../si-deployed.pth
Allegro: Freezing TorchScript model...
Type mapping:
Allegro type | Allegro name | LAMMPS type | LAMMPS name
0 | Si | 1 | Si
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 7
binsize = 3, bins = 4 4 4
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) pair allegro, perpetual
attributes: full, newton on, ghost
pair build: full/bin/ghost
stencil: full/ghost/bin/3d
bin: standard
(2) compute rdf, occasional
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Exception: expected scalar type Double but found Float
Exception raised from data_ptr at aten/src/ATen/core/TensorMethods.cpp:18 (most recent call first):
frame #0: c10::Error::Error(c10::SourceLocation, std::cxx11::basic_string, std::allocator >) + 0x6b (0x7b2b5fe3b0eb in /content/libtorch/lib/libc10.so)
frame #1: c10::detail::torchCheckFail(char const, char const, unsigned int, std::cxx11::basic_string, std::allocator > const&) + 0xce (0x7b2b5fe36abe in /content/libtorch/lib/libc10.so)
frame #2: double* at::TensorBase::data_ptr() const + 0x10b (0x7b2b9fe1950b in /content/libtorch/lib/libtorch_cpu.so)
frame #3: at::TensorAccessor at::TensorBase::accessor() const & + 0x55 (0x5aa5d7322075 in ../lammps/build/lmp)
frame #4: + 0x5a0eb0 (0x5aa5d732deb0 in ../lammps/build/lmp)
frame #5: + 0x2a12a2 (0x5aa5d702e2a2 in ../lammps/build/lmp)
frame #6: + 0x219511 (0x5aa5d6fa6511 in ../lammps/build/lmp)
frame #7: + 0x10676d (0x5aa5d6e9376d in ../lammps/build/lmp)
frame #8: + 0x106b6e (0x5aa5d6e93b6e in ../lammps/build/lmp)
frame #9: + 0xf5e71 (0x5aa5d6e82e71 in ../lammps/build/lmp)
frame #10: + 0x29d90 (0x7b2b5f1d4d90 in /lib/x86_64-linux-gnu/libc.so.6)
frame #11: __libc_start_main + 0x80 (0x7b2b5f1d4e40 in /lib/x86_64-linux-gnu/libc.so.6)
frame #12: + 0xf75c5 (0x5aa5d6e845c5 in ../lammps/build/lmp)
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
The modifications works very well. Thanks for this. Although, i encountered an error while running the lammps in the subsequent cells. The error is:
LAMMPS (29 Aug 2024 - Development - 6d634dc-modified) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) using 1 OpenMP thread(s) per MPI task Reading data file ... orthogonal box = (0 0 0) to (10.862 10.862 10.862) 1 by 1 by 1 MPI processor grid reading atoms ... 64 atoms read_data CPU = 0.001 seconds Allegro is using input precision f and output precision d Allegro: Loading model from ../si-deployed.pth Allegro: Freezing TorchScript model... Type mapping: Allegro type | Allegro name | LAMMPS type | LAMMPS name 0 | Si | 1 | Si
Neighbor list info ... update: every = 1 steps, delay = 5 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 7 binsize = 3, bins = 4 4 4 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) pair allegro, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (2) compute rdf, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Exception: expected scalar type Double but found Float Exception raised from data_ptr at aten/src/ATen/core/TensorMethods.cpp:18 (most recent call first): frame #0: c10::Error::Error(c10::SourceLocation, std::cxx11::basic_string, std::allocator >) + 0x6b (0x7b2b5fe3b0eb in /content/libtorch/lib/libc10.so) frame #1: c10::detail::torchCheckFail(char const, char const, unsigned int, std::cxx11::basic_string, std::allocator > const&) + 0xce (0x7b2b5fe36abe in /content/libtorch/lib/libc10.so) frame #2: double* at::TensorBase::data_ptr() const + 0x10b (0x7b2b9fe1950b in /content/libtorch/lib/libtorch_cpu.so) frame #3: at::TensorAccessor at::TensorBase::accessor() const & + 0x55 (0x5aa5d7322075 in ../lammps/build/lmp) frame #4: + 0x5a0eb0 (0x5aa5d732deb0 in ../lammps/build/lmp) frame #5: + 0x2a12a2 (0x5aa5d702e2a2 in ../lammps/build/lmp) frame #6: + 0x219511 (0x5aa5d6fa6511 in ../lammps/build/lmp) frame #7: + 0x10676d (0x5aa5d6e9376d in ../lammps/build/lmp) frame #8: + 0x106b6e (0x5aa5d6e93b6e in ../lammps/build/lmp) frame #9: + 0xf5e71 (0x5aa5d6e82e71 in ../lammps/build/lmp) frame #10: + 0x29d90 (0x7b2b5f1d4d90 in /lib/x86_64-linux-gnu/libc.so.6) frame #11: __libc_start_main + 0x80 (0x7b2b5f1d4e40 in /lib/x86_64-linux-gnu/libc.so.6) frame #12: + 0xf75c5 (0x5aa5d6e845c5 in ../lammps/build/lmp)
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them.