LAMMPS needs GRANULAR package, but already located in /path/to/lammps/src

LAMMPS LAMMPS Installation
1

I’m on the latest stable version on LAMMPS (2AUG2023) and running a job. When I call for an action in the script using

pair_style gran/hooke/history

When LAMMPS reaches this line, I get the following error:

ERROR: Unrecognized pair style ‘gran/hooke/history’ is part of the GRANULAR package which is not enabled in this LAMMPS binary. (src/force.cpp:271)

I looked in ~/path/to/my/lammps/src , and I see the GRANULAR package sitting in there. Am I missing something to call for the GRANULAR package? The LAMMPS documentation says it should already be included in the library.

2

What LAMMPS documentation says where.

The fact that you have the GRANULAR folder with the sources, does not mean it is included in the binary.

Please see the manual: 3.6. Include packages in build — LAMMPS documentation

3

Thanks for the reply! The package is included:

– <<< Build configuration >>>
LAMMPS Version: 20230802
Operating System: Darwin
CMake Version: 3.28.1
Build type: RelWithDebInfo
Install path: /Users/me/.local
Generator: Unix Makefiles using /usr/bin/make
– Enabled packages: BODY;GRANULAR

But it still gives the message

4

What is the output of ./lmp -h

5

Large-scale Atomic/Molecular Massively Parallel Simulator - 2 Aug 2023 - Update 2

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)
-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)
-nonbuf : disable screen/logfile buffering (-nb)
-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: Darwin 23.1.0 arm64

Compiler: Clang C++ Apple LLVM 15.0.0 (clang-1500.0.40.1) with OpenMP not enabled
C++ standard: C++11
MPI v3.1: Open MPI v5.0.0, package: Open MPI [email protected] Distribution, ident: 5.0.0, repo rev: v5.0.0, Oct 26, 2023

Accelerator configuration:

Active compile time flags:

-DLAMMPS_GZIP
-DLAMMPS_PNG
-DLAMMPS_JPEG
-DLAMMPS_FFMPEG
-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: .zst Command: zstd
Extension: .xz Command: xz
Extension: .lzma Command: xz
Extension: .lz4 Command: lz4

Installed packages:

List of individual style options included in this LAMMPS executable

  • Atom styles:

atomic body charge ellipsoid hybrid
line sphere tri

  • Integrate styles:

respa verlet

  • Minimize styles:

cg fire/old fire hftn quickmin
sd

  • Pair styles:

born buck buck/coul/cut coul/cut coul/debye
coul/dsf coul/wolf reax mesont/tpm hybrid
hybrid/overlay hybrid/scaled lj/cut lj/cut/coul/cut lj/expand
morse soft table yukawa zbl
zero

  • Bond styles:

hybrid zero

  • Angle styles:

hybrid zero

  • Dihedral styles:

hybrid zero

  • Improper styles:

hybrid zero

  • KSpace styles:

  • Fix styles

adapt addforce ave/atom ave/chunk ave/correlate
ave/grid ave/histo ave/histo/weight ave/time
aveforce balance box/relax deform deposit
ave/spatial ave/spatial/sphere lb/pc
lb/rigid/pc/sphere client/md dt/reset efield
enforce2d evaporate external gravity halt
heat indent langevin lineforce momentum
move nph nph/sphere npt npt/sphere
nve nve/limit nve/noforce nve/sphere nvt
nvt/sllod nvt/sphere pair planeforce press/berendsen
print property/atom recenter restrain setforce
spring spring/chunk spring/self store/force store/state
temp/berendsen temp/rescale thermal/conductivity vector
viscous wall/harmonic wall/lj1043 wall/lj126 wall/lj93
wall/morse wall/reflect wall/region wall/table

  • Compute styles:

aggregate/atom angle angle/local angmom/chunk bond
bond/local centro/atom centroid/stress/atom chunk/atom
chunk/spread/atom cluster/atom cna/atom com
com/chunk coord/atom count/type mesont dihedral
dihedral/local dipole dipole/chunk displace/atom erotate/sphere
erotate/sphere/atom fragment/atom global/atom group/group
gyration gyration/chunk heat/flux improper improper/local
inertia/chunk ke ke/atom msd msd/chunk
omega/chunk orientorder/atom pair pair/local
pe pe/atom pressure property/atom property/chunk
property/grid property/local rdf reduce reduce/chunk
reduce/region slice stress/atom temp temp/chunk
temp/com temp/deform temp/partial temp/profile temp/ramp
temp/region temp/sphere torque/chunk vacf vcm/chunk

  • Region styles:

block cone cylinder ellipsoid intersect
plane prism sphere union

  • Dump styles:

atom cfg custom grid grid/vtk
image local movie xyz

  • Command styles

angle_write balance change_box create_atoms create_bonds
create_box delete_atoms delete_bonds box kim_init
kim_interactions kim_param kim_property kim_query
reset_ids reset_atom_ids reset_mol_ids message server
dihedral_write displace_atoms info minimize read_data
read_dump read_restart replicate rerun run
set velocity write_coeff write_data write_dump
write_restart

6

If you look at this line, you have no installed packages. You need to include them before compiling LAMMPS (be it with make or with cmake).

7

Thank you! I found that if I make a completely new build, and use

mkdir build; cd build # create and use a build directory
cmake …/cmake -D PKG_BODY=on . # configuration reading CMake scripts from …/cmake
cmake --build -D PKG_BODY=on .

it works.

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