Unrecognized pair style 'deepmd' (src/force.cpp:275)

[Jeremy1189]

Bug summary

after install successfully the latest-v3.0.1 version on CentOS system, run the lmp -in lmp_input > out_lmp which shows the following error information:

LAMMPS (29 Aug 2024)
using 8 OpenMP thread(s) per MPI task
DumpFolderName
Reading data file ...
orthogonal box = (0 0 0) to (71.6 71.6 71.6)
1 by 1 by 1 MPI processor grid
reading atoms ...
32000 atoms
read_data CPU = 0.059 seconds
21437 atoms in group NO_FIX
10563 atoms in group FIX
12195 atoms in group FREE
9242 atoms in group BATH
1 atoms in group CENTER
ERROR: Unrecognized pair style 'deepmd' (src/force.cpp:275)
Last command: pair_style deepmd compress_frozen_model.pb

The Lammps case was tested on Bohrium and worked well.

DeePMD-kit Version

DeePMD-kit v3.0.1

Backend and its version

pytorch

How did you download the software?

Offline packages

Input Files, Running Commands, Error Log, etc.

when run lmp -h , cannot find the deepmd in pair styles:

(base) [jzhan49@hpclogin02 2kev]$ lmp -h
[hpclogin02:3050634] shmem: mmap: an error occurred while determining whether or not /tmp/ompi.hpclogin02.90751954/jf.0/1138032640/shared_mem_cuda_pool.hpclogin02 could be created.
[hpclogin02:3050634] create_and_attach: unable to create shared memory BTL coordinating structure :: size 134217728

Large-scale Atomic/Molecular Massively Parallel Simulator - 29 Aug 2024

Usage example: lmp -var t 300 -echo screen -in in.alloy

List of command line options supported by this LAMMPS executable:

-echo none/screen/log/both : echoing of input script (-e)
-help : print this help message (-h)
-in none/filename : read input from file or stdin (default) (-i)
-kokkos on/off ... : turn KOKKOS mode on or off (-k)
-log none/filename : where to send log output (-l)
-mdi '' : pass flags to the MolSSI Driver Interface
-mpicolor color : which exe in a multi-exe mpirun cmd (-m)
-cite : select citation reminder style (-c)
-nocite : disable citation reminder (-nc)
-nonbuf : disable screen/logfile buffering (-nb)
-package style ... : invoke package command (-pk)
-partition size1 size2 ... : assign partition sizes (-p)
-plog basename : basename for partition logs (-pl)
-pscreen basename : basename for partition screens (-ps)
-restart2data rfile dfile ... : convert restart to data file (-r2data)
-restart2dump rfile dgroup dstyle dfile ...
: convert restart to dump file (-r2dump)
-restart2info rfile : print info about restart rfile (-r2info)
-reorder topology-specs : processor reordering (-r)
-screen none/filename : where to send screen output (-sc)
-skiprun : skip loops in run and minimize (-sr)
-suffix gpu/intel/kk/opt/omp: style suffix to apply (-sf)
-var varname value : set index style variable (-v)

OS: Linux "Red Hat Enterprise Linux 8.1 (Ootpa)" 4.18.0-147.el8.x86_64 x86_64

Compiler: GNU C++ 12.4.0 with OpenMP 4.5
C++ standard: C++11
MPI v3.1: Open MPI v5.0.6, package: Open MPI conda@696b27e0ea73 Distribution, ident: 5.0.6, repo rev: v5.0.6, Nov 15, 2024

Accelerator configuration:

OPENMP package API: OpenMP
OPENMP package precision: double
OpenMP standard: OpenMP 4.5

FFT information:

FFT precision = double
FFT engine = mpiFFT
FFT library = FFTW3 with threads

Active compile time flags:

-DLAMMPS_GZIP
-DLAMMPS_PNG
-DLAMMPS_JPEG
-DLAMMPS_CURL
-DLAMMPS_SMALLBIG
sizeof(smallint): 32-bit
sizeof(imageint): 32-bit
sizeof(tagint): 32-bit
sizeof(bigint): 64-bit

Available compression formats:

Extension: .gz Command: gzip
Extension: .bz2 Command: bzip2
Extension: .zst Command: zstd
Extension: .xz Command: xz
Extension: .lzma Command: xz
Extension: .lz4 Command: lz4

Installed packages:

ASPHERE BODY BROWNIAN CLASS2 COLLOID COLVARS CORESHELL DIPOLE ELECTRODE
EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX EXTRA-MOLECULE EXTRA-PAIR GRANULAR H5MD KIM
KSPACE MANYBODY MC MEAM MISC ML-HDNNP ML-IAP ML-PACE ML-SNAP MOLECULE NETCDF
OPENMP OPT PERI PHONON PLUGIN PLUMED PYTHON REAXFF REPLICA RIGID SHOCK SRD
USER-M3GNET USER-MLIP VORONOI

List of individual style options included in this LAMMPS executable

List of individual style options included in this LAMMPS executable

• Atom styles:

angle atomic body bond charge
dipole ellipsoid full hybrid line
molecular peri sphere template tri

• Integrate styles:

respa respa/omp verlet verlet/split

• Minimize styles:

cg fire/old fire hftn quickmin
sd

• Pair styles:

mlip adp adp/omp agni agni/omp
airebo airebo/morse airebo/morse/omp airebo/omp
atm beck beck/omp body/nparticle
body/rounded/polygon body/rounded/polyhedron bop
born born/coul/dsf born/coul/dsf/cs born/coul/long
born/coul/long/cs born/coul/long/omp born/coul/msm
born/coul/msm/omp born/coul/wolf born/coul/wolf/cs
born/coul/wolf/omp born/gauss born/omp brownian
brownian/omp brownian/poly brownian/poly/omp buck
buck/coul/cut buck/coul/cut/omp buck/coul/long
buck/coul/long/cs buck/coul/long/omp buck/coul/msm
buck/coul/msm/omp buck/long/coul/long
buck/long/coul/long/omp buck/mdf buck/omp colloid
colloid/omp comb comb3 comb/omp cosine/squared
coul/cut coul/cut/global coul/cut/global/omp coul/cut/omp
coul/debye coul/debye/omp coul/diel coul/diel/omp coul/dsf
coul/dsf/omp coul/exclude coul/long coul/long/cs coul/long/omp
coul/msm coul/msm/omp coul/slater/cut coul/slater/long
coul/streitz coul/wolf coul/wolf/cs coul/wolf/omp meam/c
reax reax/c mesont/tpm dsmc e3b
eam eam/alloy eam/alloy/omp eam/alloy/opt eam/cd
eam/cd/old eam/fs eam/fs/omp eam/fs/opt eam/he
eam/omp eam/opt edip edip/multi edip/omp
eim eim/omp extep gauss gauss/cut
gauss/cut/omp gauss/omp gayberne gayberne/omp
gran/hertz/history gran/hertz/history/omp gran/hooke
gran/hooke/history gran/hooke/history/omp gran/hooke/omp
granular gw gw/zbl harmonic/cut harmonic/cut/omp
hbond/dreiding/lj hbond/dreiding/lj/omp
hbond/dreiding/morse hbond/dreiding/morse/omp hdnnp
hybrid hybrid/omp hybrid/molecular
hybrid/molecular/omp hybrid/overlay hybrid/overlay/omp
hybrid/scaled hybrid/scaled/omp kim lcbop
lennard/mdf line/lj list lj96/cut lj96/cut/omp
lj/charmm/coul/charmm lj/charmm/coul/charmm/implicit
lj/charmm/coul/charmm/implicit/omp lj/charmm/coul/charmm/omp
lj/charmm/coul/long lj/charmm/coul/long/omp
lj/charmm/coul/long/opt lj/charmm/coul/msm
lj/charmm/coul/msm/omp lj/charmmfsw/coul/charmmfsh
lj/charmmfsw/coul/long lj/class2 lj/class2/coul/cut
lj/class2/coul/cut/omp lj/class2/coul/long
lj/class2/coul/long/cs lj/class2/coul/long/omp lj/class2/omp
lj/cubic lj/cubic/omp lj/cut lj/cut/coul/cut
lj/cut/coul/cut/omp lj/cut/coul/debye
lj/cut/coul/debye/omp lj/cut/coul/dsf lj/cut/coul/dsf/omp
lj/cut/coul/long lj/cut/coul/long/cs
lj/cut/coul/long/omp lj/cut/coul/long/opt lj/cut/coul/msm
lj/cut/coul/msm/omp lj/cut/coul/wolf
lj/cut/coul/wolf/omp lj/cut/dipole/cut
lj/cut/dipole/cut/omp lj/cut/dipole/long lj/cut/omp
lj/cut/opt lj/cut/sphere lj/cut/sphere/omp lj/cut/tip4p/cut
lj/cut/tip4p/cut/omp lj/cut/tip4p/long
lj/cut/tip4p/long/omp lj/cut/tip4p/long/opt lj/expand
lj/expand/coul/long lj/expand/omp lj/expand/sphere
lj/expand/sphere/omp lj/gromacs lj/gromacs/coul/gromacs
lj/gromacs/coul/gromacs/omp lj/gromacs/omp lj/long/coul/long
lj/long/coul/long/omp lj/long/coul/long/opt
lj/long/dipole/long lj/long/tip4p/long
lj/long/tip4p/long/omp lj/mdf lj/relres lj/relres/omp
lj/sf/dipole/sf lj/sf/dipole/sf/omp lj/smooth lj/smooth/linear
lj/sf lj/smooth/linear/omp lj/sf/omp lj/smooth/omp
local/density lubricate lubricateU lubricateU/poly lubricate/omp
lubricate/poly lubricate/poly/omp m3gnet m3gnet/d3
meam meam/ms meam/spline meam/spline/omp meam/sw/spline
mie/cut mliap momb morse morse/omp
morse/opt morse/smooth/linear morse/smooth/linear/omp
nb3b/harmonic nb3b/screened nm/cut nm/cut/coul/cut
nm/cut/coul/cut/omp nm/cut/coul/long
nm/cut/coul/long/omp nm/cut/omp nm/cut/split pace
pace/extrapolation pedone pedone/omp peri/eps
peri/lps peri/lps/omp peri/pmb peri/pmb/omp peri/ves
polymorphic python reaxff reaxff/omp rebo
rebo/omp rebomos rebomos/omp resquared resquared/omp
snap soft soft/omp srp srp/react
sw sw/angle/table sw/mod sw/mod/omp sw/omp
table table/omp tersoff tersoff/mod tersoff/mod/c
tersoff/mod/c/omp tersoff/mod/omp tersoff/omp tersoff/table
tersoff/table/omp tersoff/zbl tersoff/zbl/omp threebody/table
tip4p/cut tip4p/cut/omp tip4p/long tip4p/long/omp tracker
tri/lj ufm ufm/omp ufm/opt vashishta
vashishta/omp vashishta/table vashishta/table/omp wf/cut
ylz yukawa yukawa/colloid yukawa/colloid/omp
yukawa/omp zbl zbl/omp zero

• Bond styles:

Steps to Reproduce

install DeePMD-kit v3.0.1 with the offline pakege, and then run lmp -h

Further Information, Files, and Links

No response

[njzjz]

Did you activate the conda environment? If not, please follow #1809 (comment)

[Jeremy1189]

Thanks very much, after activating the conda environment, it works.