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Please provide detailed steps to reproduce how you installed it. |
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in.lammps:
gas phase methane
units metal
boundary p p p
atom_style atomic
neighbor 1.0 bin
neigh_modify every 10 delay 0 check no
read_data conf.lmp
mass 1 1
mass 2 12
pair_style deepmd CH4-compress.pb
pair_coeff * *
velocity all create 50.0 23456789
fix 1 all nvt temp 50.0 50.0 0.5
timestep 0.001
thermo_style custom step pe ke etotal temp press vol
thermo 100
dump 1 all custom 100 ch4.dump id type x y z
run 5000
err:
(deepmd1) [shuoxing@node01 02.lmp]$ ln -s ../slurmtijiao1/CH4-compress.pb
(deepmd1) [shuoxing@node01 02.lmp]$ lmp -i in.lammps
LAMMPS (23 Jun 2022 - Update 1)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
Reading data file ...
triclinic box = (0 0 0) to (10.114259 10.263124 10.216793) with tilt (0.036749877 0.13833062 -0.056322169)
1 by 1 by 1 MPI processor grid
reading atoms ...
5 atoms
read_data CPU = 0.002 seconds
ERROR: Unrecognized pair style 'deepmd' (src/force.cpp:279)
Last command: pair_style deepmd CH4-compress.pb
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