Replies: 9 comments 8 replies
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Thank you for your prompt reply. I downloaded the lmp via Large-scale Atomic/Molecular Massively Parallel Simulator - 29 Oct 2020 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) OS: Linux 5.4.0-77-generic on x86_64 Compiler: GNU C++ 7.3.0 with OpenMP 4.5 Active compile time flags: -DLAMMPS_GZIP Installed packages: ASPHERE BODY CLASS2 COLLOID CORESHELL DIPOLE GRANULAR KSPACE MANYBODY MC MISC List of individual style options included in this LAMMPS executable
angle atomic body bond charge
respa verlet verlet/split
cg fire fire/old hftn quickmin
adp agni airebo airebo/morse atm
class2 fene fene/expand gromos harmonic
charmm class2 cosine cosine/delta cosine/periodic
charmm charmmfsw class2 cosine/shift/exp
class2 cossq cvff distance fourier
ewald ewald/dipole ewald/dipole/spin ewald/disp
accelerate/cos adapt adapt/fep addforce addtorque
ackland/atom adf aggregate/atom angle angle/local
block cone cylinder intersect plane
atom cfg custom dcd image
balance change_box create_atoms create_bonds create_box |
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I can find
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Hmmm that's weird. I guess the problem is that I also installed a non deepmd-compliant lammps via conda and this lammps has messed up some of the files behind. I'm thinking about reinstalling the deepmd-kit and lammps-dp to fix this issue, but I'm not sure whether my model, potentially trained on an earlier version of the deepmd-kit, could be used if I reinstall both packages. Do you know whether the old model and the newer version of lmp are compatible with each other? |
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hello, I have a similar problem: ERROR: Unrecognized pair style 'deepmd' (../force.cpp:285), Have you solved it yet? Can you share it with me? |
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I meet the same problem, Have you found some solution? |
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I met the same problem this morning. reinstalling the latest version of deepmd solved my problem: |
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I have encountered a similar issue. I find that if I activate the environment in my terminal or my batch script, that the batch job then works |
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I have a same problem. LAMMPS (2 Aug 2023) The 'box' command has been removed and will be ignored Reading data file ... |
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Hello, I've also encountered the same issue, I wonder if anyone have an idea on how to solve it. Thanks in advance. |
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The plugin is only built for the MPI version. The serial one does not build the shared library so no plugin can be used. |
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I used deepmdkit 2.2.5. The MPI version does not include "deepmd" pair style, either. Large-scale Atomic/Molecular Massively Parallel Simulator - 2 Aug 2023 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) OS: Linux "AlmaLinux 8.8 (Sapphire Caracal)" 4.18.0-477.21.1.el8_8.x86_64 x86_64 Compiler: GNU C++ 12.3.0 with OpenMP 4.5 Accelerator configuration: Active compile time flags: -DLAMMPS_GZIP Available compression formats: Extension: .gz Command: gzip Installed packages: ASPHERE BODY BROWNIAN CLASS2 COLLOID COLVARS CORESHELL DIPOLE EXTRA-COMPUTE List of individual style options included in this LAMMPS executable
angle atomic body bond charge
respa verlet verlet/split
cg fire/old fire hftn quickmin
mlip adp agni airebo airebo/morse
class2 fene fene/expand fene/nm gaussian
charmm class2 cosine cosine/delta cosine/periodic
charmm charmmfsw class2 cosine/shift/exp
class2 cossq cvff distance fourier
ewald ewald/dipole ewald/dipole/spin ewald/disp
accelerate/cos acks2/reax acks2/reaxff adapt addforce
ackland/atom adf aggregate/atom angle angle/local
block cone cylinder ellipsoid intersect
atom atom/mpiio cfg cfg/mpiio custom
angle_write balance change_box create_atoms create_bonds |
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Plugins cannot be listed by |
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Thank you so much! By the way, I wonder if lammps from conga-forge is incompatible with deepmd package? |
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LAMMPS from conda-forge is compatible with deepmd-kit from conda-forge. |
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I know this is a two year old post, but I also had this problem when trying to build the deepmd-kit plugin into LAMMPS. The source of this problem, for me at least, was missing a line in your input script. During the installation of deepmd and LAMMPS, you should end up with a /deepmd/lib/ folder in the directory you are building this code in, and in this folder are a set of plugin files. When using deepmd with LAMMPS, you need to have the following line before the "pair style deepmd" command: plugin load libdeepmd_lmp.so If this does not work, then the only other thing I can think of is a path issue during the installation. In my case, I am running LAMMPS simulations via a super computer, so there is a bash script I need to use to actually start the job. In this bash script, I have to load certain modules, activate my virtual environment, and set the path to the deepmd-kit source code. Here are the specific lines that I am using for this, but they can be modified to use for any other set up I imagine:
I hope this helps anyone else who may have this specific problem |
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I also ran into this issue. I wasn't able to get it working when installing with pip, but the conda install worked (it took eons to resolve the environment, but eventually installed). I of course had to run "conda activate deepmd" before running lmp. I also noticed deepmd did not seem to show up in "lmp -h", and my lammps input file also needed "plugin load libdeepmd_lmp.so" before my pair_style line. (I think each of these little "gotchas" is in this thread in various comments, but I seemed to need all) |
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I have installed the deepmd-kit using conda, and successfully trained a model locally. However, when I tried to use LAMMPS coming with deepmd-kit to run simulation using the dumped model, it leads to the following error:
ERROR: Unrecognized pair style 'deepmd' (src/force.cpp:285)Last command: pair_style deepmd graph.pbThe
lmp -hcommand works totally fine, but deepmd is not an acceptable pair style under the documentation provided by the command. Has anyone encountered such error before? Thanks in advance.Beta Was this translation helpful? Give feedback.
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