Troubleshoot: Unknown section in map file

LAMMPS LAMMPS Beginners
1

Hello everyone :slightly_smiling_face:

I am trying to create crosslinked polymers with LAMMPS and I found the bond/react fix (fix bond/react command — LAMMPS documentation). To try this out, I checked the examples, which are stored in the GitHub of lammps under examples>Packages>reaction (lammps/examples/PACKAGES/reaction at develop · lammps/lammps · GitHub).

I downloaded the files and ran the command:

lmp_stable lmp_stable -in in.<name of the example in the folder>

and the program started to run. Unfortunately it interrupted with the error message:

ERROR on proc 0: Bond/react: Unknown section in map file (src/USER-MISC/fix_bond_react.cpp:2969)
Last command: fix myrxns all bond/react stabilization no react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map

This error message means that the map file is wrong and by googling it, I came to the only solution that

Bond/react: Unknown section in map file
Please ensure reaction map files are properly formatted.

which I found on the webpage of lammps for error messages (11.5. Error messages — LAMMPS documentation)

Now I am a bit confused, because this error messages comes from all 5 examples in the example folder and the map files actually look normal (making the very first line of the map file to a comment like in this example: fix bond/react command — LAMMPS documentation unfortunately does not solve the problem neither)

I do not find another way right now and I am very happy for tips and suggestions :slight_smile:

All example files are in the GitHub and I can not attach them, because “New users can not upload attachements”. (The simplest example is in this folder: lammps/examples/PACKAGES/reaction/create_atoms_polystyrene at develop · lammps/lammps · GitHub

Very best,
Nablaaa

2

What is the LAMMPS version and operating system you use?

I can run the example with 29 Sep 2021 - Update 3 version.

3

Thanks for the fast reply :slight_smile:

I am using Linux and installed the newest stable lammps again last week.

4

Unfortunately, that is a very inexact and unscientific description.
The exact LAMMPS version is a date (the release date) and printed as the first line of output.

More details about the version and how it was compiled and where it is run are in the output of “lmp -h”, e.g.:

Large-scale Atomic/Molecular Massively Parallel Simulator - 4 May 2022
Git info (develop / patch_4May2022-modified)

[...]

OS: Linux "Fedora Linux 35 (Thirty Five)" 5.16.20-200.fc35.x86_64 x86_64

Compiler: GNU C++ 11.3.1 20220421 (Red Hat 11.3.1-2) with OpenMP 4.5
C++ standard: C++14
MPI v3.1: MPICH Version:	3.4.1
MPICH Release date:	Fri Jan 22 14:17:48 CST 2021
MPICH ABI:	13:10:1

Accelerator configuration:

KOKKOS package API: OpenMP Serial
KOKKOS package precision: double
OPENMP package API: OpenMP
OPENMP package precision: double
INTEL package API: OpenMP
INTEL package precision: single mixed double

Active compile time flags:

-DLAMMPS_GZIP
-DLAMMPS_PNG
-DLAMMPS_JPEG
-DLAMMPS_FFMPEG
-DLAMMPS_EXCEPTIONS
-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:

ADIOS ASPHERE ATC BOCS BODY BPM BROWNIAN CG-DNA CG-SDK CLASS2 COLLOID COLVARS 
COMPRESS CORESHELL DIELECTRIC DIFFRACTION DIPOLE DPD-BASIC DPD-MESO DPD-REACT 
DPD-SMOOTH DRUDE EFF EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX EXTRA-MOLECULE 
EXTRA-PAIR FEP GRANULAR INTEL INTERLAYER KOKKOS KSPACE LATBOLTZ LATTE MACHDYN 
MANIFOLD MANYBODY MC MDI MEAM MESONT MGPT MISC ML-HDNNP ML-IAP ML-PACE ML-RANN 
ML-SNAP MOFFF MOLECULE MOLFILE MPIIO NETCDF OPENMP OPT ORIENT PERI PHONON 
PLUGIN PLUMED POEMS PYTHON QEQ QMMM REACTION REAXFF REPLICA RIGID SHOCK SMTBQ 
SPH SPIN SRD TALLY UEF VORONOI YAFF
5

Ohje I did not knew this. I have the version from 3. March 2020. I thought it is installing automatically the newest version. Do I have to uninstall lammps and reinstall or can I upgrade it to a certain version?

Here is the complete output from the command line:

Large-scale Atomic/Molecular Massively Parallel Simulator - 3 Mar 2020

Usage example: lmp_stable -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 filename : read input from file, not stdin (-i)
-kokkos on/off … : turn KOKKOS mode on or off (-k)
-log none/filename : where to send log output (-l)
-mpicolor color : which exe in a multi-exe mpirun cmd (-m)
-nocite : disable writing log.cite file (-nc)
-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)
-suffix gpu/intel/opt/omp : style suffix to apply (-sf)
-var varname value : set index style variable (-v)

OS: Linux 5.13.0-40-generic on x86_64

Compiler: GNU C++ 9.3.0 with OpenMP not enabled
C++ standard: C++14
MPI v3.1: Open MPI v4.0.3, package: Debian OpenMPI, ident: 4.0.3, repo rev: v4.0
.3, Mar 03, 2020

Active compile time flags:

-DLAMMPS_GZIP
-DLAMMPS_PNG
-DLAMMPS_JPEG
-DLAMMPS_SMALLBIG

sizeof(smallint): 32-bit
sizeof(imageint): 32-bit
sizeof(tagint): 32-bit
sizeof(bigint): 64-bit

Installed packages:

ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU GRANULAR KIM KSPACE
MANYBODY MC MISC MOLECULE MPIIO OPT PERI POEMS PYTHON QEQ REPLICA RIGID SHOCK
SNAP SRD USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-DIFFRACTION
USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD
USER-MEAMC USER-MESO USER-MGPT USER-MISC USER-MOFFF USER-NETCDF USER-OMP
USER-PHONON USER-QTB USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK
VORONOI

List of individual style options included in this LAMMPS executable

  • Atom styles:

angle atomic body bond charge
dipole dpd edpd electron ellipsoid
full hybrid line mdpd meso
molecular peri smd sphere tdpd
template tri wavepacket

  • Integrate styles:

respa respa/omp verlet verlet/split

  • Minimize styles:

cg fire fire/old hftn quickmin
sd

  • Pair styles:

adp adp/omp agni agni/omp airebo
airebo/morse airebo/morse/omp airebo/omp atm
awpmd/cut beck beck/gpu beck/omp body/nparticle
body/rounded/polygon body/rounded/polyhedron bop
born born/coul/dsf born/coul/dsf/cs born/coul/dsf/cs
born/coul/long born/coul/long/cs born/coul/long/cs
born/coul/long/cs/gpu born/coul/long/cs/gpu
born/coul/long/gpu born/coul/long/omp born/coul/msm
born/coul/msm/omp born/coul/wolf born/coul/wolf/cs
born/coul/wolf/cs born/coul/wolf/cs/gpu
born/coul/wolf/cs/gpu born/coul/wolf/gpu
born/coul/wolf/omp born/gpu born/omp brownian
brownian/omp brownian/poly brownian/poly/omp buck
buck6d/coul/gauss/dsf buck6d/coul/gauss/long buck/coul/cut
buck/coul/cut/gpu buck/coul/cut/omp buck/coul/long
buck/coul/long/cs buck/coul/long/cs
buck/coul/long/gpu buck/coul/long/omp buck/coul/msm
buck/coul/msm/omp buck/gpu buck/long/coul/long
buck/long/coul/long/omp buck/mdf buck/omp colloid
colloid/gpu colloid/omp comb comb3 comb/omp
cosine/squared coul/cut coul/cut/gpu coul/cut/omp coul/cut/soft
coul/cut/soft/omp coul/debye coul/debye/gpu coul/debye/omp
coul/diel coul/diel/omp coul/dsf coul/dsf/gpu coul/dsf/omp
coul/long coul/long/cs coul/long/cs coul/long/cs/gpu
coul/long/cs/gpu coul/long/gpu coul/long/omp coul/long/soft
coul/long/soft/omp coul/msm coul/msm/omp coul/shield
coul/streitz coul/wolf coul/wolf/cs coul/wolf/cs coul/wolf/omp
reax dpd dpd/fdt dpd/fdt/energy dpd/gpu
dpd/omp dpd/tstat dpd/tstat/gpu dpd/tstat/omp drip
dsmc e3b eam eam/alloy eam/alloy/gpu
eam/alloy/omp eam/alloy/opt eam/cd eam/cd/old eam/cd/omp
eam/cd/old/omp eam/fs eam/fs/gpu eam/fs/omp eam/fs/opt
eam/gpu eam/omp eam/opt edip edip/multi
edip/omp edpd eff/cut eim eim/omp
exp6/rx extep gauss gauss/cut gauss/cut/omp
gauss/gpu gauss/omp gayberne gayberne/gpu gayberne/omp
gran/hertz/history gran/hertz/history/omp gran/hooke
gran/hooke/history gran/hooke/history/omp gran/hooke/omp
granular gw gw/zbl hbond/dreiding/lj
hbond/dreiding/lj/omp hbond/dreiding/morse
hbond/dreiding/morse/omp hybrid hybrid/overlay ilp/graphene/hbn
kim kolmogorov/crespi/full kolmogorov/crespi/z
lcbop lebedeva/z lennard/mdf line/lj list
lj96/cut lj96/cut/gpu lj96/cut/omp lj/charmm/coul/charmm
lj/charmm/coul/charmm/implicit lj/charmm/coul/charmm/implicit/omp
lj/charmm/coul/charmm/omp lj/charmm/coul/long
lj/charmm/coul/long/gpu lj/charmm/coul/long/omp
lj/charmm/coul/long/opt lj/charmm/coul/long/soft
lj/charmm/coul/long/soft/omp lj/charmm/coul/msm
lj/charmm/coul/msm/omp lj/charmmfsw/coul/charmmfsh
lj/charmmfsw/coul/long lj/class2 lj/class2/coul/cut
lj/class2/coul/cut/omp lj/class2/coul/cut/soft
lj/class2/coul/long lj/class2/coul/long/gpu
lj/class2/coul/long/omp lj/class2/coul/long/soft lj/class2/gpu
lj/class2/omp lj/class2/soft lj/cubic lj/cubic/gpu lj/cubic/omp
lj/cut lj/cut/coul/cut lj/cut/coul/cut/gpu
lj/cut/coul/cut/omp lj/cut/coul/cut/soft
lj/cut/coul/cut/soft/omp lj/cut/coul/debye
lj/cut/coul/debye/gpu lj/cut/coul/debye/omp lj/cut/coul/dsf
lj/cut/coul/dsf/gpu lj/cut/coul/dsf/omp lj/cut/coul/long
lj/cut/coul/long/cs lj/cut/coul/long/cs
lj/cut/coul/long/gpu lj/cut/coul/long/omp
lj/cut/coul/long/opt lj/cut/coul/long/soft
lj/cut/coul/long/soft/omp lj/cut/coul/msm lj/cut/coul/msm/gpu
lj/cut/coul/msm/omp lj/cut/coul/wolf
lj/cut/coul/wolf/omp lj/cut/dipole/cut
lj/cut/dipole/cut/gpu lj/cut/dipole/cut/omp
lj/cut/dipole/long lj/cut/dipole/long/gpu lj/cut/gpu
lj/cut/omp lj/cut/opt lj/cut/soft lj/cut/soft/omp
lj/cut/thole/long lj/cut/thole/long/omp lj/cut/tip4p/cut
lj/cut/tip4p/cut/omp lj/cut/tip4p/long
lj/cut/tip4p/long/gpu lj/cut/tip4p/long/omp
lj/cut/tip4p/long/opt lj/cut/tip4p/long/soft
lj/cut/tip4p/long/soft/omp lj/expand lj/expand/coul/long
lj/expand/coul/long/gpu lj/expand/gpu lj/expand/omp lj/gromacs
lj/gromacs/coul/gromacs lj/gromacs/coul/gromacs/omp lj/gromacs/gpu
lj/gromacs/omp lj/long/coul/long lj/long/coul/long/omp
lj/long/coul/long/opt lj/long/dipole/long
lj/long/tip4p/long lj/long/tip4p/long/omp lj/mdf
lj/sdk lj/sdk/coul/long lj/sdk/coul/long/gpu
lj/sdk/coul/long/omp lj/sdk/coul/msm lj/sdk/coul/msm/omp
lj/sdk/gpu lj/sdk/omp lj/sf/dipole/sf lj/sf/dipole/sf/gpu
lj/sf/dipole/sf/omp lj/smooth lj/smooth/linear
lj/sf lj/smooth/linear/omp lj/sf/omp lj/smooth/omp
local/density lubricate lubricateU lubricateU/poly lubricate/omp
lubricate/poly lubricate/poly/omp mdpd mdpd/rhosum
meam/spline meam/spline/omp meam/sw/spline meam/c meam
mesocnt mgpt mie/cut mie/cut/gpu momb
morse morse/gpu morse/omp morse/opt
morse/smooth/linear morse/smooth/linear/omp morse/soft
multi/lucy multi/lucy/rx nb3b/harmonic nm/cut nm/cut/coul/cut
nm/cut/coul/cut/omp nm/cut/coul/long
nm/cut/coul/long/omp nm/cut/omp oxdna2/coaxstk oxdna2/dh
oxdna2/excv oxdna/coaxstk oxrna2/coaxstk oxdna/excv oxdna/hbond
oxdna2/hbond oxdna/stk oxdna2/stk oxdna/xstk oxdna2/xstk
oxrna2/dh oxrna2/excv oxrna2/hbond oxrna2/stk oxrna2/xstk
peri/eps peri/lps peri/lps/omp peri/pmb peri/pmb/omp
peri/ves polymorphic python rebo rebo/omp
resquared resquared/gpu resquared/omp smd/hertz smd/tlsph
smd/tri_surface smd/ulsph smtbq snap soft
soft/gpu soft/omp sph/heatconduction sph/idealgas
sph/lj sph/rhosum sph/taitwater sph/taitwater/morris
srp sw sw/gpu sw/omp table
table/gpu table/omp table/rx tdpd tersoff
tersoff/gpu tersoff/mod tersoff/mod/c tersoff/mod/c/omp
tersoff/mod/gpu tersoff/mod/omp tersoff/omp tersoff/table
tersoff/table/omp tersoff/zbl tersoff/zbl/gpu tersoff/zbl/omp
thole tip4p/cut tip4p/cut/omp tip4p/long tip4p/long/omp
tip4p/long/soft tip4p/long/soft/omp tri/lj ufm
ufm/gpu ufm/omp ufm/opt vashishta vashishta/gpu
vashishta/omp vashishta/table vashishta/table/omp yukawa
yukawa/colloid yukawa/colloid/gpu yukawa/colloid/omp
yukawa/gpu yukawa/omp zbl zbl/gpu zbl/omp
zero

  • Bond styles:

class2 class2/omp fene fene/expand fene/expand/omp
fene/omp gromos gromos/omp harmonic harmonic/omp
harmonic/shift harmonic/shift/cut harmonic/shift/cut/omp
harmonic/shift/omp hybrid morse morse/omp
nonlinear nonlinear/omp oxdna2/fene oxdna/fene oxrna2/fene
quartic quartic/omp table table/omp zero

  • Angle styles:

charmm charmm/omp class2 class2/omp class2/p6
cosine cosine/buck6d cosine/delta cosine/delta/omp
cosine/omp cosine/periodic cosine/periodic/omp cosine/shift
cosine/shift/exp cosine/shift/exp/omp cosine/shift/omp
cosine/squared cosine/squared/omp dipole dipole/omp
fourier fourier/omp fourier/simple fourier/simple/omp
harmonic harmonic/omp hybrid quartic quartic/omp
sdk sdk/omp table table/omp zero

  • Dihedral styles:

charmm charmm/omp charmmfsw class2 class2/omp
cosine/shift/exp cosine/shift/exp/omp fourier
fourier/omp harmonic harmonic/omp helix helix/omp
hybrid multi/harmonic multi/harmonic/omp nharmonic
nharmonic/omp opls opls/omp quadratic quadratic/omp
spherical table table/cut table/omp zero

  • Improper styles:

class2 class2/omp cossq cossq/omp cvff
cvff/omp distance fourier fourier/omp harmonic
harmonic/omp hybrid inversion/harmonic ring
ring/omp umbrella umbrella/omp zero

  • KSpace styles:

ewald ewald/dipole ewald/dipole/spin ewald/disp
ewald/omp msm msm/cg msm/cg/omp msm/omp
pppm pppm/cg pppm/cg/omp pppm/dipole pppm/dipole/spin
pppm/disp pppm/disp/omp pppm/disp/tip4p pppm/disp/tip4p/omp
pppm/gpu pppm/omp pppm/stagger pppm/tip4p pppm/tip4p/omp

  • Fix styles

adapt adapt/fep addforce addtorque append/atoms
atc atom/swap ave/atom ave/chunk ave/correlate
ave/correlate/long ave/histo ave/histo/weight
ave/time aveforce balance bocs bond/break
bond/create bond/react bond/swap box/relax cmap
controller deform deposit ave/spatial
ave/spatial/sphere dpd/energy drag drude
drude/transform/direct drude/transform/inverse dt/reset
edpd/source efield ehex electron/stopping
enforce2d eos/cv eos/table eos/table/rx evaporate
external ffl filter/corotate flow/gauss freeze
gcmc gld gle gravity gravity/omp
grem halt heat hyper/global hyper/local
imd indent ipi langevin langevin/drude
langevin/eff lb/fluid lb/momentum lb/pc
lb/rigid/pc/sphere lb/viscous lineforce manifoldforce
meso meso/stationary momentum move msst
mvv/dpd mvv/edpd mvv/tdpd neb nph
nph/asphere nph/asphere/omp nph/body nph/eff nph/omp
nph/sphere nph/sphere/omp nphug npt npt/asphere
npt/asphere/omp npt/body npt/cauchy npt/eff npt/omp
npt/sphere npt/sphere/omp npt/uef nve nve/asphere
nve/asphere/noforce nve/awpmd nve/body nve/dot
nve/dotc/langevin nve/eff nve/limit nve/line
nve/manifold/rattle nve/noforce nve/omp nve/sphere
nve/sphere/omp nve/tri nvk nvt nvt/asphere
nvt/asphere/omp nvt/body nvt/eff nvt/manifold/rattle
nvt/omp nvt/sllod nvt/sllod/eff nvt/sllod/omp nvt/sphere
nvt/sphere/omp nvt/uef oneway orient/bcc orient/fcc
phonon pimd planeforce poems pour
press/berendsen print propel/self property/atom python/invoke
python python/move qbmsst qeq/comb qeq/comb/omp
qeq/dynamic qeq/dynamic qeq/fire qeq/fire qeq/point
qeq/point qeq/shielded qeq/shielded qeq/slater qeq/slater
qtb rattle recenter restrain rhok
rigid rigid/nph rigid/nph/omp rigid/nph/small rigid/npt
rigid/npt/omp rigid/npt/small rigid/nve rigid/nve/omp rigid/nve/small
rigid/nvt rigid/nvt/omp rigid/nvt/small rigid/omp rigid/small
rigid/small/omp rx saed/vtk setforce shake
shardlow smd smd/adjust_dt smd/integrate_tlsph
smd/integrate_ulsph smd/move_tri_surf smd/setvel
smd/wall_surface spring spring/chunk spring/rg
spring/self srd store/force store/state tdpd/source
temp/berendsen temp/csld temp/csvr temp/rescale temp/rescale/eff
tfmc thermal/conductivity ti/spring tmd
ttm ttm/mod tune/kspace vector viscosity
viscous wall/body/polygon wall/body/polyhedron
wall/colloid wall/ees wall/gran wall/gran/region
wall/harmonic wall/lj1043 wall/lj126 wall/lj93 wall/morse
wall/piston wall/reflect wall/reflect/stochastic wall/region
wall/region/ees wall/srd

  • Compute styles:

ackland/atom adf aggregate/atom angle angle/local
angmom/chunk basal/atom body/local bond bond/local
centro/atom centroid/stress/atom chunk/atom
chunk/spread/atom cluster/atom cna/atom cnp/atom
com com/chunk contact/atom coord/atom damage/atom
dihedral dihedral/local dilatation/atom dipole/chunk displace/atom
dpd dpd/atom edpd/temp/atom entropy/atom erotate/asphere
erotate/rigid erotate/sphere erotate/sphere/atom event/displace
fep force/tally fragment/atom global/atom group/group
gyration gyration/chunk gyration/shape gyration/shape/chunk
heat/flux heat/flux/tally hexorder/atom hma improper
improper/local inertia/chunk ke ke/atom ke/atom/eff
ke/eff ke/rigid meso/e/atom meso/rho/atom meso/t/atom
momentum msd msd/chunk msd/nongauss omega/chunk
orientorder/atom pair pair/local pe
pe/atom pe/mol/tally pe/tally plasticity/atom pressure
pressure/cylinder pressure/uef property/atom property/chunk
property/local rdf reduce reduce/chunk reduce/region
rigid/local saed slice smd/contact/radius
smd/damage smd/hourglass/error smd/internal/energy
smd/plastic/strain smd/plastic/strain/rate smd/rho
smd/tlsph/defgrad smd/tlsph/dt smd/tlsph/num/neighs
smd/tlsph/shape smd/tlsph/strain smd/tlsph/strain/rate
smd/tlsph/stress smd/triangle/vertices smd/ulsph/effm
smd/ulsph/num/neighs smd/ulsph/strain
smd/ulsph/strain/rate smd/ulsph/stress smd/vol
sna/atom snad/atom snap snav/atom stress/atom
stress/mop stress/mop/profile stress/tally tdpd/cc/atom
temp temp/asphere temp/body temp/chunk temp/com
temp/cs temp/cs temp/deform temp/deform/eff temp/drude
temp/eff temp/partial temp/profile temp/ramp temp/region
temp/region/eff temp/rotate temp/sphere temp/uef ti
torque/chunk vacf vcm/chunk voronoi/atom xrd

  • Region styles:

block cone cylinder intersect plane
prism sphere union

  • Dump styles:

atom atom/gz atom/mpiio cfg cfg/gz
cfg/mpiio cfg/uef custom custom/gz custom/mpiio
dcd h5md image local local/gz
movie netcdf vtk xtc xyz
xyz/gz xyz/mpiio

  • Command styles

balance change_box create_atoms create_bonds create_box
delete_atoms delete_bonds displace_atoms dynamical_matrix
hyper info kim_init kim_interactions
kim_param kim_query minimize neb prd
read_data read_dump read_restart replicate rerun
reset_ids run set tad temper
temper/grem temper/npt third_order velocity write_coeff
write_data write_dump write_restart

6

That depends crucially on how you installed LAMMPS. The only official LAMMPS distribution is the source code. The binary packages are the responsibility of the people that offered to do the packaging. There are multiple ways and for different operating systems or Linux flavors all managed by different people.

It looks like you installed a pre-compiled package on Debian or Ubuntu.
In that case you have to contact the person who did the packaging for Debian/Ubuntu.
This is most likely via a PPA and those may or may not be up-to-date depending on the availability and interest of the individual that started it.

The alternative is to build LAMMPS from source code yourself.

7

Issue solved

Thanks a lot for all your help!

I did the following things:

  1. uninstall my old version with sudo apt-get remove lammps-stable
  2. download LAMMPS source LAMMPS
  3. unzip it tar -xzvf file.tar.gz
  4. Follow the installation guide Installation guide
    => here I made it explicitely like:
    a) cd lammps/src
    b) make serial
    c) make yes-basic to get all the basic packages (skip it if you use d)
    d) make yes-most to get all stable packages
    e) make yes-reaction to make sure that reaction package is involved

f) make serial or make mpi

  1. To make lammps accessible everywhere, I store the lmp_serial file in the bin `sudo mv lmp_serial /usr/bin/lmp_serial’
    The same with lmp_mpi

Than I was able to run LAMMPS on the example files :slight_smile:
mpirun -np 4 lmp_mpi -sf omp -pk omp 4 -in in.name for acceleration on multiple CPUs works too.

Thanks again!