deepmd-kit-2.2.2-cpu can't find pair style deepmd?

[chb-deep]

i find a error lammps can't find pair style deepmd ? I use lmp -h, can't see it on the list，Installed with conda, the version of conda is 23.1, the version of deepmd-kit is 2.2.2, and deepmd is not found in pair styles after lmp -h input, I did execute this command in deepmd environment!

help！help！help！

[njzjz]

Thanks for reporting. I tried to reproduce it but found the style can be successfully loaded. See this link. Please provide more information to locate the problem.

[chb-deep]

conda create -n deepmd1 deepmd-kit=*=cpu libdeepmd==*cpu lammps -c https://conda.deepmodeling.com -c defaults
conda activate
(base) [shuoxing@node01 ~]$ conda activate deepmd1
(deepmd1) [shuoxing@node01 ~]$ which lmp
~/.conda/envs/deepmd1/bin/lmp
(deepmd1) [shuoxing@node01 ~]$ lmp -h

Large-scale Atomic/Molecular Massively Parallel Simulator - 23 Jun 2022 - Update 1

Usage example: /home/shuoxing/.conda/envs/deepmd1/bin/_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)
-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)
-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/opt/omp : style suffix to apply (-sf)
-var varname value : set index style variable (-v)

OS: Linux "CentOS Linux 7 (Core)" 3.10.0-1160.24.1.el7.x86_64 x86_64

Compiler: GNU C++ 7.5.0 with OpenMP 4.5
C++ standard: C++11
MPI v3.1: MPICH Version: 3.3.2
MPICH Release date: Tue Nov 12 21:23:16 CST 2019
MPICH ABI: 13:8:1

Accelerator configuration:

Active compile time flags:

-DLAMMPS_GZIP
-DLAMMPS_PNG
-DLAMMPS_JPEG
-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: .xz Command: xz
Extension: .lzma Command: xz
Extension: .lz4 Command: lz4

Installed packages:

ASPHERE BODY CLASS2 COLLOID COLVARS CORESHELL DIPOLE EXTRA-COMPUTE EXTRA-DUMP
EXTRA-FIX EXTRA-MOLECULE EXTRA-PAIR FEP GRANULAR KSPACE MANYBODY MC MEAM MISC
MOLECULE OPT PERI PHONON PLUGIN PLUMED QTB REAXFF REPLICA RIGID SHOCK SRD

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 verlet verlet/split

• Minimize styles:

cg fire fire/old hftn quickmin
sd

• Pair styles:

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

• Bond styles:

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

• Angle styles:

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

• Dihedral styles:

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

• Improper styles:

class2 cossq cvff distance fourier
harmonic hybrid ring umbrella zero

• KSpace styles:

ewald ewald/dipole ewald/dipole/spin ewald/disp
ewald/disp/dipole msm msm/cg pppm
pppm/cg pppm/dipole pppm/dipole/spin pppm/disp
pppm/disp/tip4p pppm/stagger pppm/tip4p

• Fix styles

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

• Compute styles:

ackland/atom adf aggregate/atom angle angle/local
angmom/chunk ave/sphere/atom 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 contact/atom coord/atom
damage/atom dihedral dihedral/local dilatation/atom dipole
dipole/chunk displace/atom entropy/atom erotate/asphere erotate/rigid
erotate/sphere erotate/sphere/atom event/displace fabric
fep fep/ta 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 momentum
msd msd/chunk msd/nongauss omega/chunk orientorder/atom

pair pair/local pe pe/atom plasticity/atom
pressure property/atom property/chunk property/local rdf
reduce reduce/chunk reduce/region rigid/local slice
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/partial
temp/profile temp/ramp temp/region temp/rotate temp/sphere
ti torque/chunk vacf vcm/chunk viscosity/cos

• Region styles:

block cone cylinder ellipsoid intersect
plane prism sphere union

• Dump styles:

atom cfg custom dcd image
local movie xtc xyz yaml

• Command styles

balance change_box create_atoms create_bonds create_box
delete_atoms delete_bonds reset_ids kim_init kim_interactions

kim_param kim_property kim_query message server
displace_atoms dynamical_matrix group2ndx hyper
info minimize ndx2group neb plugin
prd read_data read_dump read_restart replicate
rerun reset_atom_ids reset_mol_ids run set
tad temper temper/grem temper/npt third_order
velocity write_coeff write_data write_dump write_restart

[njzjz]

It is an expected behavior that lmp -h doesn't give the plugin information.

[chb-deep]

How can I fix this? To install the C++ interface, install lammps as a plugin?

[njzjz]

You can request LAMMPS developers for this feature. There is nothing we can do on the DeePMD-kit side.