Hi everyone,
I hope you are fine.
I’m using lammps-29Sep2021 on Linux Bash Shell in Windows 10. I want to use the Reax force field, so installed the ReaxFF package, but I got this error:
ERROR**:** Unrecognized pair style ‘reax/c’ is part of the USER-REAXC package, which is not enabled in this LAMMPS binary. (src/force.cpp:285)
When I saw the list of packages, I didn’t see this package; it was just ReaxFF, not USER-REAXC!
I would appreciate it if someone could help me.
Best regards,
Ali
You cannot get that error message with the 29Sep2021 version of LAMMPS. The explanation is in the release notes and at: https://www.lammps.org/bug.html
Please check your output and the output of running the LAMMPS executable with the -help flag.
“Installing” the package is not sufficient when you compile from source, you also must recompile LAMMPS.
Axel.
I should add that REAXFF support is included in the precompiled Windows binaries posted at https://packages.lammps.org/windows.html
Thanks Axel, I’ll check it out.
Hi,
I installed lammps on Windows 10 successfully.
I ran the crack example in parallel, and it ran correctly.
The problem is when I run an example of Reax (AB); I face these warnings!
LAMMPS (27 Oct 2021)
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 …
orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.000000 25.000000 25.000000)
1 by 1 by 2 MPI processor grid
reading atoms …
104 atoms
read_data CPU = 0.004 seconds
WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:98)
WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:98)
WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114)
WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:98)
WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:98)
WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:98)
WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:98)
WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:98)
WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:98)
Reading potential file ffield.reax.AB with DATE: 2011-02-18
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:296)
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Neighbor list info …
update every 10 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6, bins = 5 5 5
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair reax/c, perpetual
attributes: half, newton off, ghost
pair build: half/bin/newtoff/ghost
stencil: full/ghost/bin/3d
bin: standard
(2) fix qeq/reax, perpetual, copy from (1)
attributes: half, newton off, ghost
pair build: copy
stencil: none
bin: none
Setting up Verlet run …
Unit style : real
Current step : 0
Time step : 0.25
Per MPI rank memory allocation (min/avg/max) = 13.35 | 13.69 | 14.03 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -8505.1816 0 -8505.1816 -673.36566
3000 461.41131 -8396.7291 0 -8255.065 -212.64216
Loop time of 5.671 on 2 procs for 3000 steps with 104 atoms
Performance: 11.427 ns/day, 2.100 hours/ns, 529.007 timesteps/s
99.7% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
Hi,
I installed lammps on Windows 10 successfully.
I ran the crack example in parallel, and it ran correctly.
The problem is when I run an example of Reax (AB); I face these warnings!
[…]
WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:98)
WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:98)
WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114)
WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:98)
WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:98)
WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:98)
WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:98)
WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:98)
WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:98)
Reading potential file ffield.reax.AB with DATE: 2011-02-18
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:296)
These are all harmless. The “AB” input deck uses some functionality that is redundant with what LAMMPS offers (the REAXFF package was originally a standalone MD code written in C) and that functionality has been recently removed. The warnings are to remind people of that, so they are not confused why their settings are not honored anymore. We have not updated old examples for that because this does not impact the correctness of the simulations.
[…]
What am I supposed to do?
Nothing. If you don’t want to see the warnings, you have to remove the corresponding keywords from the control file.
In fact, for most ReaxFF simulations you can stick with the default settings and use no control file at all.
Axel.
Thank you for the clarification.