LAMMPS (29 Aug 2024) fails to recognize DeePMD (3.0.0b4) plugin in conda environment

[chenggoj]

Dear community,
I'm encountering an issue with LAMMPS not recognizing the DeePMD plugin in a conda environment. Here are the details:

Environment:

Conda environment: deepmd-3.0.0b4-GPU-py3.11 (created via conda-forge)
Using DP-GEN for running simulations

Questions:

Why isn't LAMMPS recognizing the DeePMD plugin despite the presence of dpplugin.so?
Could this be a problem with how LAMMPS was compiled or linked against DeePMD in the conda environment?
Are there any environment variables or additional steps needed to make LAMMPS aware of the DeePMD plugin?

Any insights or suggestions on how to resolve this issue would be greatly appreciated. Thank you in advance for your help!

Issue:

When running LAMMPS (lmp_mpi) with DeePMD, I get the following error:

/expanse/lustre/scratch/cjiang1/temp_project/mia364/LAMMPS_exploration/f18f1e512d5e2319741d301f9bd3659eb86caf15/task.000.000000/model_devi.log <==
rmance.
Kokkos::Cuda::initialize WARNING: running kernels compiled for compute capability 3.5 on device with compute capability 7.0 , this will likely reduce potential performance.
Reading data file ...
triclinic box = (0 0 0) to (10 10 10) with tilt (0 0 0)
1 by 2 by 2 MPI processor grid
reading atoms ...
5 atoms
read_data CPU = 0.673 seconds
Changing box ...
triclinic box = (0 0 0) to (10 10 10) with tilt (0 0 0)
ERROR: Unrecognized pair style 'deepmd' (src/force.cpp:275)
Last command: pair_style deepmd ../graph.002.pb ../graph.003.pb ../graph.001.pb ../graph.000.pb out_freq ${THERMO_FREQ} out_file model_devi.out

prterun detected that one or more processes exited with non-zero status,
thus causing the job to be terminated. The first process to do so was:
Process name: [prterun-exp-4-60-2776312@1,0] Exit code: 1

lmp_mpi -h

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

Usage example: lmp_mpi -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 "Rocky Linux 8.9 (Green Obsidian)" 4.18.0-513.24.1.el8_9.x86_64 x86_64

Compiler: GNU C++ 11.4.0 with OpenMP 4.5
C++ standard: C++17
MPI v3.1: Open MPI v5.0.5, package: Open MPI conda@ea3a2b121b04 Distribution, ident: 5.0.5, repo rev: v5.0.5, Jul 22, 2024

Accelerator configuration:

KOKKOS package API: CUDA Serial
KOKKOS package precision: double
Kokkos library version: 4.3.1
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
KOKKOS FFT engine = mpiFFT
KOKKOS FFT library = KISS

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
KOKKOS KSPACE MANYBODY MC MEAM MISC ML-HDNNP ML-IAP ML-PACE ML-QUIP 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

• Atom styles:

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

• Integrate styles:

respa respa/omp verlet verlet/kk verlet/split

• Minimize styles:

cg cg/kk fire/old fire hftn
quickmin sd

• Pair styles:

mlip adp adp/kk 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/kk buck/coul/cut/omp
buck/coul/long buck/coul/long/cs buck/coul/long/kk
buck/coul/long/omp buck/coul/msm buck/coul/msm/omp
buck/kk 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/kk coul/cut/omp coul/debye
coul/debye/kk coul/debye/omp coul/diel coul/diel/omp coul/dsf
coul/dsf/kk coul/dsf/omp coul/exclude coul/long coul/long/cs
coul/long/kk coul/long/omp coul/msm coul/msm/omp coul/slater/cut
coul/slater/long coul/streitz coul/wolf coul/wolf/cs
coul/wolf/kk coul/wolf/omp meam/c reax reax/c
mesont/tpm dsmc e3b eam eam/alloy
eam/alloy/kk eam/alloy/omp eam/alloy/opt eam/cd eam/cd/old
eam/fs eam/fs/kk eam/fs/omp eam/fs/opt eam/he
eam/kk 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/kk
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/kk hybrid/molecular
hybrid/molecular/omp hybrid/overlay hybrid/overlay/omp
hybrid/overlay/kk 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/kk
lj/charmm/coul/charmm/implicit/omp lj/charmm/coul/charmm/kk
lj/charmm/coul/charmm/omp lj/charmm/coul/long
lj/charmm/coul/long/kk 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/charmmfsw/coul/long/kk lj/class2
lj/class2/coul/cut lj/class2/coul/cut/kk
lj/class2/coul/cut/omp lj/class2/coul/long
lj/class2/coul/long/cs lj/class2/coul/long/kk
lj/class2/coul/long/omp lj/class2/kk lj/class2/omp lj/cubic
lj/cubic/omp lj/cut lj/cut/coul/cut lj/cut/coul/cut/kk
lj/cut/coul/cut/omp lj/cut/coul/debye
lj/cut/coul/debye/kk lj/cut/coul/debye/omp lj/cut/coul/dsf
lj/cut/coul/dsf/kk lj/cut/coul/dsf/omp lj/cut/coul/long
lj/cut/coul/long/cs lj/cut/coul/long/kk
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/kk lj/cut/dipole/cut/omp
lj/cut/dipole/long lj/cut/kk 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/coul/long/kk lj/expand/kk
lj/expand/omp lj/expand/sphere lj/expand/sphere/omp
lj/gromacs lj/gromacs/coul/gromacs lj/gromacs/coul/gromacs/kk
lj/gromacs/coul/gromacs/omp lj/gromacs/kk 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/kk meam/ms meam/ms/kk meam/spline meam/spline/omp
meam/sw/spline mie/cut mliap mliap/kk momb
morse morse/kk 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
pace/extrapolation/kk pace/kk pedone pedone/omp
peri/eps peri/lps peri/lps/omp peri/pmb peri/pmb/omp
peri/ves polymorphic python quip reaxff
reaxff/kk reaxff/omp rebo rebo/omp rebomos
rebomos/omp resquared resquared/omp snap snap/kk
soft soft/kk soft/omp srp srp/react
sw sw/angle/table sw/kk sw/mod sw/mod/omp
sw/omp table table/kk table/omp tersoff
tersoff/kk tersoff/mod tersoff/mod/c tersoff/mod/c/omp
tersoff/mod/kk tersoff/mod/omp tersoff/omp tersoff/table
tersoff/table/omp tersoff/zbl tersoff/zbl/kk 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/kk vashishta/omp vashishta/table
vashishta/table/omp wf/cut ylz yukawa
yukawa/colloid yukawa/colloid/kk yukawa/colloid/omp
yukawa/kk yukawa/omp zbl zbl/kk zbl/omp
zero

• Bond styles:

class2 class2/kk class2/omp fene fene/expand
fene/expand/omp fene/kk fene/nm fene/omp gaussian
gromos gromos/omp harmonic harmonic/kk harmonic/omp
harmonic/restrain harmonic/shift harmonic/shift/cut
harmonic/shift/cut/omp harmonic/shift/omp hybrid
hybrid/kk morse morse/omp nonlinear nonlinear/omp
quartic quartic/omp special table table/omp
zero

• Angle styles:

charmm charmm/kk charmm/omp class2 class2/kk
class2/omp cosine cosine/delta cosine/delta/omp
cosine/kk cosine/omp cosine/periodic cosine/periodic/omp
cosine/shift cosine/shift/exp cosine/shift/exp/omp
cosine/shift/omp cosine/squared cosine/squared/omp
cosine/squared/restricted cosine/squared/restricted/omp dipole
dipole/omp fourier fourier/omp fourier/simple
fourier/simple/omp gaussian harmonic harmonic/kk
harmonic/omp hybrid hybrid/kk quartic quartic/omp
table table/omp zero

• Dihedral styles:

charmm charmm/kk charmm/omp charmmfsw charmmfsw/kk
class2 class2/kk class2/omp cosine/shift/exp
cosine/shift/exp/omp cosine/squared/restricted fourier
fourier/omp harmonic harmonic/kk harmonic/omp helix
helix/omp hybrid hybrid/kk multi/harmonic
multi/harmonic/omp nharmonic nharmonic/omp opls
opls/kk opls/omp quadratic quadratic/omp spherical
table table/cut table/omp zero

• Improper styles:

class2 class2/kk class2/omp cossq cossq/omp
cvff cvff/omp distance fourier fourier/omp
harmonic harmonic/kk harmonic/omp hybrid hybrid/kk
ring ring/omp umbrella umbrella/omp zero

• KSpace styles:

ewald ewald/dipole ewald/dipole/spin ewald/disp
ewald/disp/dipole ewald/electrode ewald/omp msm
msm/cg msm/cg/omp msm/omp pppm pppm/cg
pppm/cg/omp pppm/dipole pppm/dipole/spin pppm/disp
pppm/disp/omp pppm/disp/tip4p pppm/disp/tip4p/omp pppm/electrode
pppm/kk pppm/omp pppm/stagger pppm/tip4p pppm/tip4p/omp

• Fix styles

accelerate/cos acks2/reax acks2/reaxff acks2/reaxff/kk acks2/reax/kk
adapt add/heat addforce addtorque alchemy
append/atoms atom/swap ave/atom ave/chunk ave/correlate
ave/correlate/long ave/grid ave/histo ave/histo/weight
ave/time aveforce balance bond/break bond/create
bond/create/angle bond/swap box/relax brownian
brownian/asphere brownian/sphere charge/regulation
cmap colvars controller damping/cundall deform
deform/kk deform/pressure deposit ave/spatial
ave/spatial/sphere lb/pc lb/rigid/pc/sphere
reax/c/bonds reax/c/species drag dt/reset dt/reset/kk
efield efield/kk efield/tip4p ehex electrode/conp
electrode/conq electrode/thermo electron/stopping
electron/stopping/fit enforce2d enforce2d/kk evaporate
external ffl filter/corotate flow/gauss freeze
freeze/kk gcmc gld gle gravity
gravity/kk gravity/omp grem halt heat
heat/flow hyper/global hyper/local imd indent
ipi langevin langevin/kk lineforce mol/swap
momentum momentum/chunk momentum/kk move msst
neb nonaffine/displacement nph nph/asphere
nph/asphere/omp nph/body nph/kk nph/omp nph/sphere
nph/sphere/omp nphug npt npt/asphere npt/asphere/omp
npt/body npt/cauchy npt/kk npt/omp npt/sphere
npt/sphere/omp numdiff numdiff/virial nve nve/asphere
nve/asphere/noforce nve/body nve/kk nve/limit
nve/line nve/noforce nve/omp nve/sphere nve/sphere/kk
nve/sphere/omp nve/tri nvk nvt nvt/asphere
nvt/asphere/omp nvt/body nvt/kk nvt/omp nvt/sllod
nvt/sllod/kk nvt/sllod/omp nvt/sphere nvt/sphere/omp oneway
pafi pair phonon pimd/langevin pimd
pimd/nvt planeforce plumed pour press/berendsen
press/langevin print propel/self property/atom property/atom/kk
python/invoke python python/move qeq/comb qeq/comb/omp
qeq/reaxff qeq/reax qeq/reaxff/kk qeq/reax/kk qeq/reaxff/omp
qeq/reax/omp rattle reaxff/bonds reaxff/bonds/kk reaxff/species
reaxff/species/kk recenter restrain rhok
rigid rigid/nph rigid/nph/omp rigid/nph/small rigid/npt
rigid/npt/omp rigid/npt/small rigid/nve rigid/nve/omp rigid/nve/small
rigid/nvt rigid/nvt/omp rigid/nvt/small rigid/omp rigid/small
rigid/small/omp setforce setforce/kk sgcmc shake
shake/kk smd spring spring/chunk spring/rg
spring/self spring/self/kk srd store/force store/state
temp/berendsen temp/berendsen/kk temp/csld temp/csvr
temp/rescale temp/rescale/kk tfmc thermal/conductivity
ti/spring tmd ttm ttm/grid ttm/mod
tune/kspace vector viscosity viscous viscous/kk
viscous/sphere wall/body/polygon wall/body/polyhedron
wall/colloid wall/ees wall/flow wall/flow/kk wall/gran
wall/gran/kk wall/gran/region wall/harmonic wall/lj1043
wall/lj126 wall/lj93 wall/lj93/kk wall/morse wall/piston
wall/reflect wall/reflect/kk wall/reflect/stochastic wall/region
wall/region/ees wall/srd wall/table widom

• Compute styles:

ackland/atom adf aggregate/atom angle angle/local
angmom/chunk ave/sphere/atom ave/sphere/atom/kk basal/atom
body/local bond bond/local born/matrix centro/atom
centroid/stress/atom chunk/atom chunk/spread/atom
cluster/atom cna/atom cnp/atom com com/chunk
composition/atom composition/atom/kk contact/atom
coord/atom coord/atom/kk count/type damage/atom mesont
dihedral dihedral/local dilatation/atom dipole dipole/chunk
dipole/tip4p dipole/tip4p/chunk displace/atom efield/wolf/atom
entropy/atom erotate/asphere erotate/rigid erotate/sphere
erotate/sphere/atom erotate/sphere/kk event/displace
fabric fragment/atom global/atom group/group gyration
gyration/chunk gyration/shape gyration/shape/chunk heat/flux
hexorder/atom hma improper improper/local inertia/chunk
ke ke/atom ke/rigid mliap momentum
msd msd/chunk msd/nongauss omega/chunk orientorder/atom
orientorder/atom/kk pace pair pair/local
pe pe/atom plasticity/atom pressure pressure/alchemy
property/atom property/chunk property/grid property/local rattlers/atom
rdf reaxff/atom reaxff/atom/kk reduce reduce/chunk
reduce/region rigid/local slcsa/atom slice sna/atom
sna/grid sna/grid/local snad/atom snap snav/atom
stress/atom stress/cartesian stress/cylinder
pressure/cylinder stress/mop stress/mop/profile
stress/spherical temp temp/asphere temp/body
temp/chunk temp/com temp/cs temp/deform temp/deform/kk
temp/kk temp/partial temp/profile temp/ramp temp/region
temp/rotate temp/sphere ti torque/chunk vacf
vcm/chunk viscosity/cos voronoi/atom

• Region styles:

block block/kk cone cylinder ellipsoid
intersect plane prism sphere union

• Dump styles:

atom cfg custom dcd atom/mpiio
cfg/mpiio custom/mpiio xyz/mpiio grid grid/vtk
h5md image local movie netcdf
netcdf/mpiio xtc xyz yaml

• Command styles

angle_write balance change_box create_atoms create_bonds
create_box delete_atoms delete_bonds box kim_init
kim_interactions kim_param kim_property kim_query
reset_ids reset_atom_ids reset_mol_ids message server
dihedral_write displace_atoms dynamical_matrix
dynamical_matrix/kk hyper info kim
minimize neb plugin prd read_data
read_dump read_restart replicate rerun run
set tad temper temper/grem temper/npt
third_order third_order/kk velocity write_coeff write_data
write_dump write_restart

Conda list：

packages in environment at /home/cjiang1/miniconda3/envs/deepmd-3.0.0b4-GPU-py3.11:

Name Version Build Channel

_libgcc_mutex 0.1 conda_forge conda-forge
_openmp_mutex 4.5 2_kmp_llvm conda-forge
absl-py 2.1.0 pyhd8ed1ab_0 conda-forge
aiohappyeyeballs 2.4.2 pyhd8ed1ab_0 conda-forge
aiohttp 3.10.8 py311h9ecbd09_0 conda-forge
aiosignal 1.3.1 pyhd8ed1ab_0 conda-forge
array-api-compat 1.8 pyhd8ed1ab_0 conda-forge
ase 3.23.0 pyhd8ed1ab_0 conda-forge
astunparse 1.6.3 pyhd8ed1ab_0 conda-forge
attrs 24.2.0 pyh71513ae_0 conda-forge
bcrypt 4.2.0 py311h9e33e62_1 conda-forge
binutils_impl_linux-64 2.40 h5293946_0
binutils_linux-64 2.40 hb3c18ed_4 conda-forge
blinker 1.8.2 pyhd8ed1ab_0 conda-forge
blosc 1.21.5 h0f2a231_0 conda-forge
bracex 2.2.1 pyhd8ed1ab_0 conda-forge
brotli 1.1.0 hb9d3cd8_2 conda-forge
brotli-bin 1.1.0 hb9d3cd8_2 conda-forge
brotli-python 1.1.0 py311hfdbb021_2 conda-forge
bzip2 1.0.8 h5eee18b_6
c-ares 1.33.1 heb4867d_0 conda-forge
ca-certificates 2024.8.30 hbcca054_0 conda-forge
cached-property 1.5.2 hd8ed1ab_1 conda-forge
cached_property 1.5.2 pyha770c72_1 conda-forge
cachetools 5.5.0 pyhd8ed1ab_0 conda-forge
cairo 1.18.0 hbb29018_2 conda-forge
certifi 2024.8.30 py311h06a4308_0
cffi 1.17.1 py311hf29c0ef_0 conda-forge
cftime 1.6.4 py311h9f3472d_1 conda-forge
charset-normalizer 3.3.2 pyhd8ed1ab_0 conda-forge
click 8.1.7 unix_pyh707e725_0 conda-forge
cloudpickle 3.0.0 pyhd8ed1ab_0 conda-forge
cmake 3.28.3 hcfe8598_0 conda-forge
colorama 0.4.6 pyhd8ed1ab_0 conda-forge
contourpy 1.3.0 py311hd18a35c_2 conda-forge
cryptography 43.0.1 py311hafd3f86_0 conda-forge
cuda-version 11.8 hcce14f8_3
cudatoolkit 11.8.0 h6a678d5_0
cudnn 8.9.7.29 hbc23b4c_3 conda-forge
custodian 2024.6.24 pyhd8ed1ab_0 conda-forge
cycler 0.12.1 pyhd8ed1ab_0 conda-forge
cytoolz 0.12.3 py311h459d7ec_0 conda-forge
dargs 0.4.8 pyhd8ed1ab_0 conda-forge
dask-core 2024.9.1 pyhd8ed1ab_0 conda-forge
deepmd-kit 3.0.0b4 cuda118py311hb833f16_mpi_openmpi_0 conda-forge/label/deepmd-kit_rc
dpdata 0.2.21 pyhd8ed1ab_0 conda-forge
dpdispatcher 0.6.7 pyhd8ed1ab_0 conda-forge
dpgen 0.12.1 pyhd8ed1ab_0 conda-forge
expat 2.6.3 h5888daf_0 conda-forge
f90wrap 0.2.15 py311hef91136_0 conda-forge
fftw 3.3.10 mpi_openmpi_h99e62ba_10 conda-forge
filelock 3.16.1 pyhd8ed1ab_0 conda-forge
flask 3.0.3 pyhd8ed1ab_0 conda-forge
flatbuffers 23.5.26 h59595ed_1 conda-forge
font-ttf-dejavu-sans-mono 2.37 hab24e00_0 conda-forge
font-ttf-inconsolata 3.000 h77eed37_0 conda-forge
font-ttf-source-code-pro 2.038 h77eed37_0 conda-forge
font-ttf-ubuntu 0.83 h77eed37_3 conda-forge
fontconfig 2.14.2 h14ed4e7_0 conda-forge
fonts-conda-ecosystem 1 0 conda-forge
fonts-conda-forge 1 0 conda-forge
fonttools 4.54.1 py311h9ecbd09_0 conda-forge
freetype 2.12.1 h267a509_2 conda-forge
frozenlist 1.4.1 py311h9ecbd09_1 conda-forge
fsspec 2024.9.0 pyhff2d567_0 conda-forge
future 1.0.0 pyhd8ed1ab_0 conda-forge
gast 0.5.5 pyhd8ed1ab_0 conda-forge
gawk 5.3.1 hcd3d067_0 conda-forge
gcc_impl_linux-64 11.4.0 h00c12a0_13 conda-forge
gcc_linux-64 11.4.0 ha077dfb_4 conda-forge
gettext 0.22.5 he02047a_3 conda-forge
gettext-tools 0.22.5 he02047a_3 conda-forge
gfortran_impl_linux-64 11.4.0 hd465bd8_13 conda-forge
gfortran_linux-64 11.4.0 hddf7001_4 conda-forge
giflib 5.2.2 hd590300_0 conda-forge
gmp 6.3.0 hac33072_2 conda-forge
gmpy2 2.1.5 py311h0f6cedb_2 conda-forge
google-auth 2.35.0 pyhff2d567_0 conda-forge
google-auth-oauthlib 1.0.0 pyhd8ed1ab_1 conda-forge
google-pasta 0.2.0 pyhd8ed1ab_1 conda-forge
greenlet 3.1.1 py311hfdbb021_0 conda-forge
gromacswrapper 0.9.1 pyhd8ed1ab_0 conda-forge
grpcio 1.54.3 py311hcafe171_0 conda-forge
gsl 2.7 he838d99_0 conda-forge
gxx_impl_linux-64 11.4.0 h634f3ee_13 conda-forge
gxx_linux-64 11.4.0 h35bfe5d_4 conda-forge
h2 4.1.0 pyhd8ed1ab_0 conda-forge
h5py 3.11.0 nompi_py311h439e445_102 conda-forge
hdf4 4.2.15 h2a13503_7 conda-forge
hdf5 1.14.3 mpi_openmpi_hf5a2fd3_5 conda-forge
horovod 0.28.1 cuda_mpi_openmpi_h5b9acfe_101 conda-forge
hpack 4.0.0 pyh9f0ad1d_0 conda-forge
hyperframe 6.0.1 pyhd8ed1ab_0 conda-forge
icu 73.2 h59595ed_0 conda-forge
idna 3.10 pyhd8ed1ab_0 conda-forge
imagecodecs-lite 2019.12.3 py311h18e1886_8 conda-forge
imageio 2.35.1 pyh12aca89_0 conda-forge
importlib-metadata 8.5.0 pyha770c72_0 conda-forge
importlib-resources 6.4.5 pyhd8ed1ab_0 conda-forge
importlib_metadata 8.5.0 hd8ed1ab_0 conda-forge
importlib_resources 6.4.5 pyhd8ed1ab_0 conda-forge
itsdangerous 2.2.0 pyhd8ed1ab_0 conda-forge
jinja2 3.1.4 pyhd8ed1ab_0 conda-forge
joblib 1.4.2 pyhd8ed1ab_0 conda-forge
keras 2.14.0 pyhd8ed1ab_0 conda-forge
kernel-headers_linux-64 3.10.0 he073ed8_17 conda-forge
keyutils 1.6.1 h166bdaf_0 conda-forge
kim-api 2.3.0 h097297d_1 conda-forge
kiwisolver 1.4.7 py311hd18a35c_0 conda-forge
krb5 1.21.3 h659f571_0 conda-forge
lammps 2024.08.29 cuda118_py311_hd1cb099_mpi_openmpi_0 conda-forge
latexcodec 2.0.1 pyh9f0ad1d_0 conda-forge
lazy-loader 0.4 pyhd8ed1ab_1 conda-forge
lazy_loader 0.4 pyhd8ed1ab_1 conda-forge
lcms2 2.16 hb7c19ff_0 conda-forge
ld_impl_linux-64 2.40 h12ee557_0
lerc 4.0.0 h27087fc_0 conda-forge
libabseil 20230125.3 cxx17_h59595ed_0 conda-forge
libaec 1.1.3 h59595ed_0 conda-forge
libasprintf 0.22.5 he8f35ee_3 conda-forge
libasprintf-devel 0.22.5 he8f35ee_3 conda-forge
libblas 3.9.0 24_linux64_openblas conda-forge
libbrotlicommon 1.1.0 hb9d3cd8_2 conda-forge
libbrotlidec 1.1.0 hb9d3cd8_2 conda-forge
libbrotlienc 1.1.0 hb9d3cd8_2 conda-forge
libcblas 3.9.0 24_linux64_openblas conda-forge
libcurl 8.10.1 hbbe4b11_0 conda-forge
libdeflate 1.21 h4bc722e_0 conda-forge
libedit 3.1.20191231 he28a2e2_2 conda-forge
libev 4.33 hd590300_2 conda-forge
libevent 2.1.12 hf998b51_1 conda-forge
libexpat 2.6.3 h5888daf_0 conda-forge
libffi 3.4.4 h6a678d5_1
libgcc 14.1.0 h77fa898_1 conda-forge
libgcc-devel_linux-64 11.4.0 h8f596e0_113 conda-forge
libgcc-ng 14.1.0 h69a702a_1 conda-forge
libgettextpo 0.22.5 he02047a_3 conda-forge
libgettextpo-devel 0.22.5 he02047a_3 conda-forge
libgfortran 14.1.0 h69a702a_1 conda-forge
libgfortran-ng 14.1.0 h69a702a_1 conda-forge
libgfortran5 14.1.0 hc5f4f2c_1 conda-forge
libglib 2.82.1 h2ff4ddf_0 conda-forge
libgomp 14.1.0 h77fa898_1 conda-forge
libgrpc 1.54.3 hb20ce57_0 conda-forge
libhwloc 2.11.2 default_he43201b_1000 conda-forge
libiconv 1.17 hd590300_2 conda-forge
libidn2 2.3.7 hd590300_0 conda-forge
libjpeg-turbo 3.0.0 hd590300_1 conda-forge
liblapack 3.9.0 24_linux64_openblas conda-forge
libmagma 2.7.1 hc72dce7_6 conda-forge
libmagma_sparse 2.7.1 h8354cda_6 conda-forge
libnetcdf 4.9.2 mpi_openmpi_ha1e512f_14 conda-forge
libnghttp2 1.58.0 h47da74e_1 conda-forge
libnl 3.10.0 h4bc722e_0 conda-forge
libnsl 2.0.1 hd590300_0 conda-forge
libopenblas 0.3.27 pthreads_hac2b453_1 conda-forge
libpnetcdf 1.13.0 mpi_openmpi_h06d7fe7_1 conda-forge
libpng 1.6.44 hadc24fc_0 conda-forge
libprotobuf 3.21.12 hfc55251_2 conda-forge
libsanitizer 11.4.0 h5763a12_13 conda-forge
libsodium 1.0.20 h4ab18f5_0 conda-forge
libsqlite 3.45.2 h2797004_0 conda-forge
libssh2 1.11.0 h0841786_0 conda-forge
libstdcxx 14.1.0 hc0a3c3a_1 conda-forge
libstdcxx-devel_linux-64 11.4.0 h8f596e0_113 conda-forge
libstdcxx-ng 14.1.0 h4852527_1 conda-forge
libtiff 4.7.0 h6565414_0 conda-forge
libunistring 0.9.10 h7f98852_0 conda-forge
libuuid 2.38.1 h0b41bf4_0 conda-forge
libuv 1.49.0 hb9d3cd8_0 conda-forge
libwebp-base 1.4.0 hd590300_0 conda-forge
libxcb 1.17.0 h8a09558_0 conda-forge
libxcrypt 4.4.36 hd590300_1 conda-forge
libxml2 2.12.7 h4c95cb1_3 conda-forge
libzip 1.11.1 hf83b1b0_0 conda-forge
libzlib 1.3.1 h4ab18f5_1 conda-forge
llvm-openmp 18.1.8 hf5423f3_1 conda-forge
locket 1.0.0 pyhd8ed1ab_0 conda-forge
lz4-c 1.9.4 hcb278e6_0 conda-forge
magma 2.7.1 ha770c72_6 conda-forge
make 4.4.1 hb9d3cd8_1 conda-forge
markdown 3.6 pyhd8ed1ab_0 conda-forge
markupsafe 2.1.5 py311h9ecbd09_1 conda-forge
matplotlib-base 3.9.2 py311h2b939e6_1 conda-forge
mendeleev 0.17.0 pyhecae5ae_0 conda-forge
mkl 2022.2.1 h6508926_16999 conda-forge
ml_dtypes 0.2.0 py311h320fe9a_2 conda-forge
mlip 3.0 mpi_openmpi_h312e9eb_2 conda-forge
monty 2024.7.30 pyhd8ed1ab_0 conda-forge
mp-pyrho 0.4.4 pyhd8ed1ab_0 conda-forge
mpc 1.3.1 h24ddda3_1 conda-forge
mpfr 4.2.1 h90cbb55_3 conda-forge
mpi 1.0 openmpi conda-forge
mpi4py 4.0.0 py311he576264_3 conda-forge
mpmath 1.3.0 pyhd8ed1ab_0 conda-forge
multidict 6.1.0 py311h9ecbd09_0 conda-forge
munkres 1.1.4 pyh9f0ad1d_0 conda-forge
n2p2 2.2.0 mpi_openmpi_py311_h819e8d0_106 conda-forge
nccl 2.23.4.1 h03a54cd_0 conda-forge
ncurses 6.4 h6a678d5_0
netcdf4 1.7.1 nompi_py311hae66bec_102 conda-forge
networkx 3.3 pyhd8ed1ab_1 conda-forge
numkit 1.3.1 pyhd8ed1ab_0 conda-forge
numpy 1.26.4 py311h64a7726_0 conda-forge
oauthlib 3.2.2 pyhd8ed1ab_0 conda-forge
openbabel 3.1.1 py311h8b422cb_9 conda-forge
openjpeg 2.5.2 h488ebb8_0 conda-forge
openmpi 5.0.5 h6ae21d5_102 conda-forge
openssl 3.3.2 hb9d3cd8_0 conda-forge
opt_einsum 3.4.0 pyhd8ed1ab_0 conda-forge
packaging 24.1 pyhd8ed1ab_0 conda-forge
palettable 3.3.3 pyhd8ed1ab_0 conda-forge
pandas 2.2.3 py311h7db5c69_1 conda-forge
paramiko 3.5.0 pyhd8ed1ab_0 conda-forge
partd 1.4.2 pyhd8ed1ab_0 conda-forge
pcre2 10.44 hba22ea6_2 conda-forge
pillow 10.4.0 py311h4aec55e_1 conda-forge
pip 24.2 py311h06a4308_0
pixman 0.43.2 h59595ed_0 conda-forge
pkg-config 0.29.2 h4bc722e_1009 conda-forge
plotly 5.24.1 pyhd8ed1ab_0 conda-forge
plumed 2.9.2 mpi_openmpi_h02da92d_0 conda-forge
protobuf 4.21.12 py311hcafe171_0 conda-forge
psutil 6.0.0 py311h9ecbd09_1 conda-forge
pthread-stubs 0.4 hb9d3cd8_1002 conda-forge
pyasn1 0.6.1 pyhd8ed1ab_1 conda-forge
pyasn1-modules 0.4.1 pyhd8ed1ab_0 conda-forge
pybtex 0.24.0 pyhd8ed1ab_2 conda-forge
pycparser 2.22 pyhd8ed1ab_0 conda-forge
pyfiglet 0.8.post1 py_0 conda-forge
pygments 2.18.0 pyhd8ed1ab_0 conda-forge
pyjwt 2.9.0 pyhd8ed1ab_1 conda-forge
pymatgen 2024.9.17.1 py311h9f3472d_0 conda-forge
pymatgen-analysis-defects 2024.7.19 pyhd8ed1ab_0 conda-forge
pynacl 1.5.0 py311h9ecbd09_4 conda-forge
pyopenssl 24.2.1 pyhd8ed1ab_2 conda-forge
pyparsing 3.1.4 pyhd8ed1ab_0 conda-forge
pysocks 1.7.1 pyha2e5f31_6 conda-forge
python 3.11.8 hab00c5b_0_cpython conda-forge
python-dateutil 2.9.0 pyhd8ed1ab_0 conda-forge
python-flatbuffers 24.3.25 pyh59ac667_0 conda-forge
python-tzdata 2024.2 pyhd8ed1ab_0 conda-forge
python_abi 3.11 5_cp311 conda-forge
pytorch 2.0.0 cuda112py311h13fee9e_200 conda-forge
pytz 2024.1 pyhd8ed1ab_0 conda-forge
pyu2f 0.1.5 pyhd8ed1ab_0 conda-forge
pywavelets 1.7.0 py311h9f3472d_1 conda-forge
pyyaml 6.0.2 py311h9ecbd09_1 conda-forge
qhull 2020.2 h434a139_5 conda-forge
quippy 0.9.14 py311h4189ce2_0 conda-forge
rdma-core 53.0 he02047a_0 conda-forge
re2 2023.03.02 h8c504da_0 conda-forge
readline 8.2 h5eee18b_0
requests 2.32.3 pyhd8ed1ab_0 conda-forge
requests-oauthlib 2.0.0 pyhd8ed1ab_0 conda-forge
rhash 1.4.4 hd590300_0 conda-forge
rsa 4.9 pyhd8ed1ab_0 conda-forge
ruamel.yaml 0.18.6 py311h459d7ec_0 conda-forge
ruamel.yaml.clib 0.2.8 py311h459d7ec_0 conda-forge
scikit-image 0.20.0 py311h2872171_1 conda-forge
scipy 1.14.1 py311he1f765f_0 conda-forge
sentry-sdk 2.14.0 pyhd8ed1ab_0 conda-forge
setuptools 75.1.0 py311h06a4308_0
six 1.16.0 pyh6c4a22f_0 conda-forge
sleef 3.7 h1b44611_0 conda-forge
snappy 1.1.10 hdb0a2a9_1 conda-forge
spglib 2.5.0 py311ha825a3a_2 conda-forge
sqlalchemy 2.0.35 py311h9ecbd09_0 conda-forge
sqlite 3.45.2 h2c6b66d_0 conda-forge
sympy 1.13.3 pypyh2585a3b_103 conda-forge
sysroot_linux-64 2.17 h4a8ded7_17 conda-forge
tabulate 0.9.0 pyhd8ed1ab_1 conda-forge
tbb 2021.7.0 h924138e_0 conda-forge
tenacity 9.0.0 pyhd8ed1ab_0 conda-forge
tensorboard 2.14.1 pyhd8ed1ab_0 conda-forge
tensorboard-data-server 0.7.0 py311h63ff55d_1 conda-forge
tensorflow 2.14.0 cuda118py311heb1bdc4_0 conda-forge
tensorflow-base 2.14.0 cuda118py311h0476658_0 conda-forge
tensorflow-estimator 2.14.0 cuda118py311heba7942_0 conda-forge
termcolor 2.4.0 pyhd8ed1ab_0 conda-forge
tifffile 2020.6.3 py_0 conda-forge
tk 8.6.13 noxft_h4845f30_101 conda-forge
toolz 0.12.1 pyhd8ed1ab_0 conda-forge
tqdm 4.66.5 pyhd8ed1ab_0 conda-forge
typeguard 4.3.0 pyhd8ed1ab_1 conda-forge
typing-extensions 4.12.2 hd8ed1ab_0 conda-forge
typing_extensions 4.12.2 pyha770c72_0 conda-forge
tzdata 2024a h04d1e81_0
ucx 1.17.0 h0104b51_3 conda-forge
uncertainties 3.2.2 pyhd8ed1ab_1 conda-forge
urllib3 2.2.3 pyhd8ed1ab_0 conda-forge
voro 0.4.6 h00ab1b0_0 conda-forge
wcmatch 10.0 pyhd8ed1ab_0 conda-forge
werkzeug 3.0.4 pyhd8ed1ab_0 conda-forge
wget 1.21.4 hda4d442_0 conda-forge
wheel 0.44.0 py311h06a4308_0
wrapt 1.14.1 py311hd4cff14_1 conda-forge
xorg-libice 1.1.1 hb9d3cd8_1 conda-forge
xorg-libsm 1.2.4 he73a12e_1 conda-forge
xorg-libx11 1.8.10 h4f16b4b_0 conda-forge
xorg-libxau 1.0.11 hb9d3cd8_1 conda-forge
xorg-libxdmcp 1.1.3 hb9d3cd8_2 conda-forge
xorg-libxext 1.3.4 hb9d3cd8_3 conda-forge
xorg-libxrender 0.9.11 hb9d3cd8_1 conda-forge
xorg-xorgproto 2024.1 hb9d3cd8_1 conda-forge
xz 5.4.6 h5eee18b_1
yaml 0.2.5 h7f98852_2 conda-forge
yarl 1.13.1 py311h9ecbd09_0 conda-forge
zipp 3.20.2 pyhd8ed1ab_0 conda-forge
zlib 1.3.1 h4ab18f5_1 conda-forge
zstandard 0.23.0 py311hbc35293_1 conda-forge
zstd 1.5.6 ha6fb4c9_0 conda-forge

[njzjz]

Did you activate the conda environment?

[chenggoj]

Thanks for your reply. I reinstalled the LAMMPS from source code and DeePMD-kit source code. It is working now.