Hi, akohlmey
Thanks for your help!
I have tried the input file (in.airebo-m) in airebo examples. The input file works well without adding the compute pair command. This is the input file showing error. I have attached the files. Thanks for your time!
in.airebo-m (607 Bytes)
lmp_h (26.3 KB)
log.lammps (1.0 KB)
I build the LAMMPS with tradition make method. I am quite unfamiliar with the build method in linux, and take some effords to build the LAMMPS in my computer.
The exact command line that I have used is “mpirun -np 27 lmp_GSS -in in.airebo-m”.
1. input file
AIREBO polyethelene benchmark
units metal
atom_style atomic
read_data data.airebo
replicate 17 16 2
neighbor 0.5 bin
neigh_modify delay 5 every 1
pair_style airebo/morse 3.0 1 1
pair_coeff * * CH.airebo-m C H
velocity all create 300.0 761341
fix 1 all nve
timestep 0.0005
compute 0 all pair airebo
variable REBO equal c_0[1]
variable LJ equal c_0[2]
variable TORSION equal c_0[3]
thermo 10
run 100
2. LOG file of failed run
LAMMPS (2 Aug 2023 - Update 1)
AIREBO polyethelene benchmark
units metal
atom_style atomic
read_data data.airebo
Reading data file …
orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
1 by 3 by 9 MPI processor grid
reading atoms …
60 atoms
read_data CPU = 0.002 seconds
replicate 17 16 2
Replication is creating a 17x16x2 = 544 times larger system…
orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
3 by 3 by 3 MPI processor grid
32640 atoms
replicate CPU = 0.003 seconds
neighbor 0.5 bin
neigh_modify delay 5 every 1
pair_style airebo/morse 3.0 1 1
pair_coeff * * CH.airebo-m C H
Reading airebo/morse potential file CH.airebo-m with DATE: 2016-03-15
velocity all create 300.0 761341
fix 1 all nve
timestep 0.0005
compute 0 all pair airebo
ERROR: Unrecognized pair style in compute pair command (…/compute_pair.cpp:78)
Last command: compute 0 all pair airebo
3. The output of lmp -h
Large-scale Atomic/Molecular Massively Parallel Simulator - 2 Aug 2023 - Update 1
Usage example: lmp_GSS -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: Linux “Ubuntu 20.04.6 LTS” 5.15.0-89-generic x86_64
Compiler: GNU C++ 9.4.0 with OpenMP not enabled
C++ standard: C++14
MPI v3.1: MPICH Version: 3.2.1
MPICH Release date: Fri Nov 10 20:21:01 CST 2017
MPICH Device: ch3:nemesis
Accelerator configuration:
GPU package API:
GPU package precision: mixed
KOKKOS package API: CUDA Serial
KOKKOS package precision: double
OPENMP package API: Serial
OPENMP package precision: double
INTEL package API:
INTEL package precision: single mixed double
Compatible GPU present: yes
Active compile time flags:
-DLAMMPS_GZIP
-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: .xz Command: xz
Extension: .lzma Command: xz
Extension: .lz4 Command: lz4
Installed packages:
ASPHERE BOCS BODY BPM BROWNIAN CG-SPICA CLASS2 COLLOID CORESHELL DIFFRACTION
DIPOLE DPD-BASIC DPD-MESO DPD-REACT DPD-SMOOTH DRUDE EFF EXTRA-COMPUTE
EXTRA-DUMP EXTRA-FIX EXTRA-PAIR FEP GPU GRANULAR INTEL INTERLAYER KOKKOS
KSPACE MANIFOLD MANYBODY MC MEAM MGPT MISC ML-RANN ML-SNAP MOFFF MOLECULE
OPENMP OPT ORIENT PERI PLUGIN PTM PYTHON QEQ QTB REACTION REAXFF REPLICA RIGID
SHOCK SMTBQ SPH SPIN SRD TALLY UEF YAFF DIELECTRIC ML-IAP PHONON
List of individual style options included in this LAMMPS executable
angle angle/kk atomic atomic/kk body
bond bond/kk bpm/sphere charge charge/kk
dielectric dipole dipole/kk dpd dpd/kk
edpd electron ellipsoid full full/kk
hybrid hybrid/kk line mdpd molecular
molecular/kk peri sph sphere sphere/kk
spin spin/kk tdpd template tri
respa respa/omp verlet verlet/kk verlet/lrt/intel
verlet/split
cg cg/kk fire/old fire hftn
quickmin sd spin spin/cg spin/lbfgs
adp adp/kk adp/omp agni agni/omp
aip/water/2dm airebo airebo/intel airebo/morse
airebo/morse/intel airebo/morse/omp airebo/omp
atm beck beck/gpu beck/omp body/nparticle
body/rounded/polygon body/rounded/polyhedron bop
born born/coul/dsf born/coul/dsf/cs born/coul/long
born/coul/long/cs 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/gpu born/coul/wolf/gpu
born/coul/wolf/omp born/gauss born/gpu born/omp
bpm/spring 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/intel buck/coul/cut/kk
buck/coul/cut/omp buck/coul/long buck/coul/long/cs
buck/coul/long/gpu buck/coul/long/intel
buck/coul/long/kk buck/coul/long/omp buck/coul/msm
buck/coul/msm/omp buck/gpu buck/intel buck/kk
buck/long/coul/long buck/long/coul/long/omp buck/mdf
buck/omp colloid colloid/gpu colloid/omp comb
comb3 cosine/squared coul/cut coul/cut/dielectric
coul/cut/global coul/cut/global/omp coul/cut/gpu coul/cut/kk
coul/cut/omp coul/cut/soft coul/cut/soft/omp coul/debye
coul/debye/gpu coul/debye/kk coul/debye/omp coul/diel coul/diel/omp
coul/dsf coul/dsf/gpu coul/dsf/kk coul/dsf/omp coul/exclude
coul/long coul/long/cs coul/long/cs/gpu
coul/long/dielectric coul/long/gpu coul/long/kk coul/long/omp
coul/long/soft coul/long/soft/omp coul/msm coul/msm/omp
coul/shield coul/slater/cut coul/slater/long coul/streitz
coul/tt coul/wolf coul/wolf/cs coul/wolf/kk coul/wolf/omp
reax mesont/tpm dpd dpd/ext dpd/ext/kk
dpd/ext/omp dpd/ext/tstat dpd/ext/tstat/kk
dpd/ext/tstat/omp dpd/fdt dpd/fdt/energy
dpd/fdt/energy/kk dpd/gpu dpd/intel dpd/kk
dpd/omp dpd/tstat dpd/tstat/gpu dpd/tstat/kk dpd/tstat/omp
drip dsmc e3b eam eam/alloy
eam/alloy/gpu eam/alloy/intel eam/alloy/kk eam/alloy/omp eam/alloy/opt
eam/cd eam/cd/old eam/fs eam/fs/gpu eam/fs/intel
eam/fs/kk eam/fs/omp eam/fs/opt eam/gpu eam/he
eam/intel eam/kk eam/omp eam/opt edip
edip/multi edip/omp edpd eff/cut eim
eim/omp exp6/rx exp6/rx/kk extep gauss
gauss/cut gauss/cut/omp gauss/gpu gauss/omp gayberne
gayberne/gpu gayberne/intel gayberne/omp gran/hertz/history
gran/hertz/history/omp gran/hooke gran/hooke/history
gran/hooke/history/kk gran/hooke/history/omp gran/hooke/omp
granular gw gw/zbl harmonic/cut harmonic/cut/omp
hbond/dreiding/lj hbond/dreiding/lj/omp
hbond/dreiding/morse hbond/dreiding/morse/omp hybrid
hybrid/kk hybrid/overlay hybrid/overlay/kk hybrid/scaled
ilp/graphene/hbn ilp/graphene/hbn/opt ilp/tmd
ilp/tmd/opt 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/gpu lj/charmm/coul/charmm/implicit
lj/charmm/coul/charmm/implicit/kk
lj/charmm/coul/charmm/implicit/omp lj/charmm/coul/charmm/intel
lj/charmm/coul/charmm/kk lj/charmm/coul/charmm/omp
lj/charmm/coul/long lj/charmm/coul/long/gpu
lj/charmm/coul/long/intel lj/charmm/coul/long/kk
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/kk
lj/class2/coul/cut/omp lj/class2/coul/cut/soft
lj/class2/coul/long lj/class2/coul/long/cs
lj/class2/coul/long/gpu lj/class2/coul/long/kk
lj/class2/coul/long/omp lj/class2/coul/long/soft lj/class2/gpu
lj/class2/kk lj/class2/omp lj/class2/soft lj/cubic lj/cubic/gpu
lj/cubic/omp lj/cut lj/cut/coul/cut lj/cut/coul/cut/dielectric
lj/cut/coul/cut/dielectric/omp lj/cut/coul/cut/gpu
lj/cut/coul/cut/kk lj/cut/coul/cut/omp
lj/cut/coul/cut/soft lj/cut/coul/cut/soft/omp
lj/cut/coul/debye lj/cut/coul/debye/dielectric
lj/cut/coul/debye/dielectric/omp lj/cut/coul/debye/gpu
lj/cut/coul/debye/kk lj/cut/coul/debye/omp lj/cut/coul/dsf
lj/cut/coul/dsf/gpu lj/cut/coul/dsf/kk
lj/cut/coul/dsf/omp lj/cut/coul/long
lj/cut/coul/long/cs lj/cut/coul/long/dielectric
lj/cut/coul/long/dielectric/omp lj/cut/coul/long/gpu
lj/cut/coul/long/intel lj/cut/coul/long/kk
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/dielectric 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/kk
lj/cut/dipole/cut/omp lj/cut/dipole/long
lj/cut/dipole/long/gpu lj/cut/gpu lj/cut/intel lj/cut/kk
lj/cut/omp lj/cut/opt lj/cut/soft lj/cut/soft/omp lj/cut/sphere
lj/cut/sphere/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/coul/long/kk lj/expand/gpu
lj/expand/kk lj/expand/omp lj/expand/sphere
lj/expand/sphere/omp lj/gromacs lj/gromacs/coul/gromacs
lj/gromacs/coul/gromacs/kk lj/gromacs/coul/gromacs/omp lj/gromacs/gpu
lj/gromacs/kk lj/gromacs/omp lj/long/coul/long
lj/long/coul/long/dielectric lj/long/coul/long/intel
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/relres lj/relres/omp
lj/sf/dipole/sf lj/sf/dipole/sf/gpu lj/sf/dipole/sf/omp
lj/smooth lj/smooth/gpu lj/smooth/linear lj/sf
lj/smooth/linear/omp lj/sf/omp lj/smooth/omp lj/spica
lj/sdk lj/spica/coul/long lj/sdk/coul/long
lj/spica/coul/long/gpu lj/sdk/coul/long/gpu
lj/spica/coul/long/omp lj/sdk/coul/long/omp
lj/spica/coul/msm lj/sdk/coul/msm lj/spica/coul/msm/omp
lj/sdk/coul/msm/omp lj/spica/gpu lj/sdk/gpu lj/spica/kk
lj/sdk/kk lj/spica/omp lj/sdk/omp lj/switch3/coulgauss/long
local/density lubricate lubricateU lubricateU/poly lubricate/omp
lubricate/poly lubricate/poly/omp mdpd mdpd/rhosum
meam meam/c meam/c/kk meam/kk meam/ms
meam/ms/kk meam/spline meam/spline/omp meam/sw/spline mgpt
mie/cut mie/cut/gpu mliap mliap/kk
mm3/switch3/coulgauss/long momb morse morse/gpu
morse/kk morse/omp morse/opt morse/smooth/linear
morse/smooth/linear/omp morse/soft multi/lucy multi/lucy/rx
multi/lucy/rx/kk 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 nm/cut/split peri/eps
peri/lps peri/lps/omp peri/pmb peri/pmb/omp peri/ves
polymorphic python rann reaxff reax/c
reaxff/kk reax/c/kk reaxff/omp reax/c/omp rebo
rebo/intel rebo/omp resquared resquared/gpu resquared/omp
saip/metal saip/metal/opt sdpd/taitwater/isothermal smatb
smatb/single smtbq snap snap/kk soft
soft/gpu soft/omp sph/heatconduction sph/idealgas
sph/lj sph/rhosum sph/taitwater sph/taitwater/morris
spin/dipole/cut spin/dipole/long spin/dmi spin/exchange
spin/exchange/biquadratic spin/magelec spin/neel srp
srp/react sw sw/angle/table sw/gpu sw/intel
sw/kk sw/mod sw/mod/omp sw/omp table
table/gpu table/kk table/omp table/rx table/rx/kk
tdpd tersoff tersoff/gpu tersoff/kk tersoff/mod
tersoff/mod/c tersoff/mod/c/omp tersoff/mod/gpu tersoff/mod/kk
tersoff/mod/omp tersoff/omp tersoff/table tersoff/table/omp
tersoff/zbl tersoff/zbl/gpu tersoff/zbl/kk tersoff/zbl/omp thole
threebody/table tip4p/cut tip4p/cut/omp tip4p/long tip4p/long/omp
tip4p/long/soft tip4p/long/soft/omp tracker tri/lj
ufm ufm/gpu ufm/omp ufm/opt vashishta
vashishta/gpu vashishta/kk vashishta/omp vashishta/table
vashishta/table/omp wf/cut ylz yukawa
yukawa/colloid yukawa/colloid/gpu yukawa/colloid/omp
yukawa/gpu yukawa/kk yukawa/omp zbl zbl/gpu
zbl/kk zbl/omp zero
bpm/rotational bpm/spring class2 class2/kk class2/omp
fene fene/expand fene/expand/omp fene/intel fene/kk
fene/omp gromos gromos/omp harmonic harmonic/intel
harmonic/kk harmonic/omp hybrid mm3 morse
morse/omp quartic quartic/omp special table
table/omp zero
charmm charmm/intel charmm/kk charmm/omp class2
class2/kk class2/omp class2/p6 cosine cosine/buck6d
cosine/kk cosine/omp cosine/squared cosine/squared/omp
cross dipole dipole/omp harmonic harmonic/intel
harmonic/kk harmonic/omp hybrid mm3 spica
sdk spica/omp sdk/omp table table/omp
zero
charmm charmm/intel charmm/kk charmm/omp charmmfsw
class2 class2/kk class2/omp harmonic harmonic/intel
harmonic/kk harmonic/omp hybrid multi/harmonic
multi/harmonic/omp opls opls/intel opls/kk
opls/omp table table/omp zero
class2 class2/kk class2/omp cvff cvff/intel
cvff/omp distharm harmonic harmonic/intel harmonic/kk
harmonic/omp hybrid inversion/harmonic sqdistharm
umbrella umbrella/omp zero
ewald ewald/dipole ewald/dipole/spin ewald/disp
ewald/disp/dipole ewald/omp msm msm/cg
msm/cg/omp msm/dielectric msm/omp pppm pppm/cg
pppm/cg/omp pppm/dielectric pppm/dipole pppm/dipole/spin
pppm/disp pppm/disp/dielectric pppm/disp/intel pppm/disp/omp
pppm/disp/tip4p pppm/disp/tip4p/omp pppm/gpu pppm/intel
pppm/kk pppm/omp pppm/stagger pppm/tip4p pppm/tip4p/omp
accelerate/cos acks2/reax acks2/reaxff acks2/reaxff/kk acks2/reax/kk
adapt adapt/fep addforce addtorque alchemy
append/atoms atom/swap ave/atom ave/chunk ave/correlate
ave/correlate/long ave/grid ave/histo ave/histo/weight
ave/time aveforce balance bocs bond/break
bond/create bond/create/angle bond/react bond/swap
box/relax brownian brownian/asphere brownian/sphere
charge/regulation cmap controller damping/cundall
deform deform/kk deposit ave/spatial
ave/spatial/sphere lb/pc lb/rigid/pc/sphere
client/md dpd/energy dpd/energy/kk drag drude
drude/transform/direct drude/transform/inverse dt/reset
dt/reset/kk edpd/source efield efield/tip4p ehex
electron/stopping electron/stopping/fit enforce2d
enforce2d/kk eos/cv eos/table eos/table/rx eos/table/rx/kk
evaporate external ffl filter/corotate flow/gauss
freeze freeze/kk gcmc gld gle
gravity gravity/kk gravity/omp grem halt
heat heat/flow hyper/global hyper/local imd
indent ipi langevin langevin/drude langevin/eff
langevin/kk langevin/spin lineforce manifoldforce meso/move
mol/swap momentum momentum/chunk momentum/kk move
msst mvv/dpd mvv/edpd mvv/tdpd neb
neb/spin nph nph/asphere nph/asphere/omp nph/body
nph/eff nph/kk nph/omp nph/sphere nph/sphere/omp
nphug npt npt/asphere npt/asphere/omp npt/body
npt/cauchy npt/eff npt/gpu npt/intel npt/kk
npt/omp npt/sphere npt/sphere/omp npt/uef numdiff
numdiff/virial nve nve/asphere nve/asphere/gpu
nve/asphere/intel nve/asphere/noforce nve/body
nve/bpm/sphere nve/eff nve/gpu nve/intel nve/kk
nve/limit nve/line nve/manifold/rattle nve/noforce
nve/omp nve/sphere nve/sphere/kk nve/sphere/omp nve/spin
nve/tri nvk nvt nvt/asphere nvt/asphere/omp
nvt/body nvt/eff nvt/gpu nvt/intel nvt/kk
nvt/manifold/rattle nvt/omp nvt/sllod nvt/sllod/eff
nvt/sllod/intel nvt/sllod/kk nvt/sllod/omp nvt/sphere nvt/sphere/omp
nvt/uef oneway orient/bcc orient/eco orient/fcc
pafi pair phonon pimd/langevin pimd
pimd/nvt planeforce polarize/bem/gmres polarize/bem/icc
polarize/functional pour precession/spin press/berendsen
print propel/self property/atom property/atom/kk
python/invoke python python/move qbmsst qeq/comb
qeq/dynamic qeq/fire qeq/point qeq/reaxff qeq/reax
qeq/reaxff/kk qeq/reax/kk qeq/reaxff/omp qeq/reax/omp qeq/shielded
qeq/slater qtb rattle reaxff/bonds reax/c/bonds
reaxff/bonds/kk reax/c/bonds/kk reaxff/species reax/c/species
reaxff/species/kk reax/c/species/kk recenter
restrain rhok rigid rigid/meso 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
rx/kk saed/vtk setforce setforce/kk setforce/spin
sgcmc shake shake/kk shardlow shardlow/kk
smd sph sph/stationary 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 tgnpt/drude tgnvt/drude
thermal/conductivity ti/spring tmd ttm
ttm/grid ttm/mod tune/kspace vector viscosity
viscous viscous/kk viscous/sphere wall/body/polygon
wall/body/polyhedron wall/colloid wall/ees wall/gran
wall/gran/kk wall/gran/region wall/harmonic wall/lj1043
wall/lj126 wall/lj93 wall/lj93/kk wall/morse wall/piston
wall/reflect wall/reflect/kk wall/reflect/stochastic wall/region
wall/region/ees wall/srd wall/table widom
ackland/atom adf aggregate/atom angle angle/local
angmom/chunk ave/sphere/atom ave/sphere/atom/kk basal/atom
body/local bond bond/local born/matrix centro/atom
centroid/stress/atom chunk/atom chunk/spread/atom
cluster/atom cna/atom cnp/atom com com/chunk
contact/atom coord/atom coord/atom/kk count/type damage/atom
mesont dihedral dihedral/local dilatation/atom dipole
dipole/chunk dipole/tip4p dipole/tip4p/chunk displace/atom
dpd dpd/atom edpd/temp/atom efield/atom efield/wolf/atom
entropy/atom erotate/asphere erotate/rigid erotate/sphere
erotate/sphere/atom erotate/sphere/kk event/displace
fabric fep fep/ta force/tally fragment/atom
global/atom group/group gyration gyration/chunk gyration/shape
gyration/shape/chunk heat/flux heat/flux/tally
heat/flux/virial/tally hexorder/atom hma improper
improper/local inertia/chunk ke ke/atom ke/atom/eff
ke/eff ke/rigid mliap momentum msd
msd/chunk msd/nongauss nbond/atom omega/chunk orientorder/atom
orientorder/atom/kk pair pair/local pe
pe/atom pe/mol/tally pe/tally plasticity/atom pressure
pressure/alchemy pressure/uef property/atom property/chunk
property/grid property/local ptm/atom rdf reduce
reduce/chunk reduce/region rigid/local saed slice
sna/atom sna/grid sna/grid/local snad/atom snap
snav/atom sph/e/atom sph/rho/atom sph/t/atom spin
stress/atom stress/cartesian stress/cylinder
pressure/cylinder stress/mop stress/mop/profile
stress/spherical stress/tally tdpd/cc/atom temp
temp/asphere temp/body temp/chunk temp/com temp/cs
temp/deform temp/deform/eff temp/deform/kk temp/drude temp/eff
temp/kk temp/partial temp/profile temp/ramp temp/region
temp/region/eff temp/rotate temp/sphere temp/uef ti
torque/chunk vacf vcm/chunk viscosity/cos xrd
block block/kk cone cylinder ellipsoid
intersect plane prism sphere union
atom cfg cfg/uef custom dcd
grid grid/vtk image local movie
xtc xyz yaml
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 dynamical_matrix
dynamical_matrix/kk hyper info minimize
neb neb/spin plugin prd read_data
read_dump read_restart replicate rerun run
set tad temper temper/grem temper/npt
third_order third_order/kk velocity write_coeff write_data
write_dump write_restart
Really appreciate for your help!
Best regards!
Shusen Guo