phonoLammps+deepMD-kit,error

[langzii]

Run this command " phonolammps in.lammps -c POSCAR --dim 5 5 5" can get force constants using phonoLammps with pair_style in lammps such as tersoff , but when I use deepMD poteneial energy can't get force constants file.

[langzii]

The Lammps inpute file are as following,
units metal
boundary p p p

atom_style atomic

read_data test.data

pair_style deepmd ./graph.pb
pair_coeff * *

neighbor 2.0 bin

[langzii]

I took the advice ,but the problem are become
LAMMPS (29 Sep 2021)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
Ignoring load of pair style deepmd: must unload existing deepmd plugin first
Ignoring load of compute style deepmd: must unload existing deepmd plugin first
Ignoring load of fix style deepmd: must unload existing deepmd plugin first
Ignoring load of pair style deepmd: must unload existing deepmd plugin first
Ignoring load of compute style deepmd: must unload existing deepmd plugin first
Ignoring load of fix style deepmd: must unload existing deepmd plugin first
Reading data file ...
triclinic box = (0.0000000 0.0000000 0.0000000) to (5.4335936 5.4335936 2.5713504) with tilt (0.0000000 0.0000000 0.0000000)
1 by 1 by 1 MPI processor grid
reading atoms ...
12 atoms
read_data CPU = 0.000 seconds
ERROR: Unrecognized pair style 'deepmd' (src/force.cpp:278)
Last command: pair_style deepmd ./graph.pb

and the message tell unload deepmd, I don't know how to fix the problem.

[njzjz]

It looks like the bug reported in lammps/lammps#3000. You may need to use newer lammps.

[langzii]

I use the new Lammps but error hapen in deepMD-kit
AttributeError: /home/wd/deepmd-kit/lib/python3.9/lib-dynload/../../liblammps.so: undefined symbol: lammps_flush_buffers
what wrong about this error?

[langzii]

Python 3.9.7 (default, Sep 16 2021, 13:09:58)
[GCC 7.5.0] :: Anaconda, Inc. on linux
Type "help", "copyright", "credits" or "license" for more information.

from lammps import lammps
lmp=lammps()
Traceback (most recent call last):
File "", line 1, in
File "/home/wd/Desktop/LFD/soft/lammps/lammps-15Sep2022/python/lammps/core.py", line 167, in init
self.lib.lammps_flush_buffers.argtypes = [c_void_p]
File "/home/wd/deepmd-kit/lib/python3.9/ctypes/init.py", line 395, in getattr
func = self.getitem(name)
File "/home/wd/deepmd-kit/lib/python3.9/ctypes/init.py", line 400, in getitem
func = self._FuncPtr((name_or_ordinal, self))
AttributeError: /home/wd/deepmd-kit/lib/python3.9/lib-dynload/../../liblammps.so: undefined symbol: lammps_flush_buffers
exit()

[langzii]

Thanks for your help, I have solved the problem! I don't add clear in the inpute file.

[langzii]

Thanks your attention, I open the log.lammps file and it just repeats what's on the screen

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------------------ 原始邮件 ------------------ 发件人: "deepmodeling/deepmd-kit" ***@***.***>; 发送时间: 2022年10月25日(星期二) 中午11:13 ***@***.***>; ***@***.******@***.***>; 主题: Re: [deepmodeling/deepmd-kit] phonoLammps+deepMD-kit,error (Discussion #2022) Can you take a look at log.lammps? When LAMMPS is not built with -D LAMMPS_EXCEPTIONS=yes, its Python library will not throw errors on the screen. — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you authored the thread.Message ID: ***@***.***>