GPUMD
v3.9.5-322-g89e08d1c
Main
Introduction
Installation
Theoretical background
Interatomic potentials
Tutorials
Interface
gpumd executable
nep executable
Backmatter
Credits
Bibliography
Publications
Glossary
Index
GPUMD
source repo
|
gpumd.org
Index
A
|
B
|
C
|
D
|
E
|
F
|
G
|
H
|
I
|
K
|
L
|
M
|
N
|
O
|
P
|
R
|
S
|
T
|
U
|
V
|
Z
A
ACE
active (keyword in run.in)
active.out (output file)
active.xyz (output file)
add_efield (keyword in run.in)
add_force (keyword in run.in)
B
basis.in
basis_size (keyword in nep.in)
batch (keyword in nep.in)
BDP
Berendsen barostat
Berendsen thermostat
Bibliography
Bussi-Donadio-Parrinello thermostat
C
Canonical ensemble
change_box (keyword in run.in)
cohesive.out (output file)
compute (keyword in run.in)
compute.out (output file)
compute_cohesive (keyword in run.in)
compute_dos (keyword in run.in)
compute_elastic (keyword in run.in)
compute_gkma (keyword in run.in)
compute_hac (keyword in run.in)
compute_hnema (keyword in run.in)
compute_hnemd (keyword in run.in)
compute_hnemdec (keyword in run.in)
compute_lsqt (keyword in run.in)
compute_msd (keyword in run.in)
compute_phonon (keyword in run.in)
compute_rdf (keyword in run.in)
compute_sdc (keyword in run.in)
compute_shc (keyword in run.in)
compute_viscosity (keyword in run.in)
correct_velocity (keyword in run.in)
Credits
cutoff (keyword in nep.in)
D
D.out (output file)
deform (keyword in run.in)
dftd3 (keyword in run.in)
dipole.out (output file)
dipole_test.out (output file)
dipole_train.out (output file)
DOS
dos.out (output file)
dump.xyz (output file)
dump_beads (keyword in run.in)
dump_dipole (keyword in run.in)
dump_exyz (keyword in run.in)
dump_force (keyword in run.in)
dump_netcdf (keyword in run.in)
dump_observer (keyword in run.in)
dump_polarizability (keyword in run.in)
dump_position (keyword in run.in)
dump_restart (keyword in run.in)
dump_shock_nemd (keyword in run.in)
dump_thermo (keyword in run.in)
dump_velocity (keyword in run.in)
E
EAM
eigenvector.in
electron_stop (keyword in run.in)
Embedded atom method
EMD
EMD method
energy_test.out (output file)
energy_train.out (output file)
ensemble (keyword in run.in)
Ensembles
F
FCP
fix (keyword in run.in)
Force constant potential
force.out (output file)
force_delta (keyword in nep.in)
force_test.out (output file)
force_train.out (output file)
Forces
G
generation (keyword in nep.in)
GK
GKMA
,
[1]
Glossary
GPU
gpumd executable
gpumd input files
Atomic configuration
Eigenvectors
Simulation model
Simulation protocol
gpumd input parameters
gpumd output files
Green-Kubo method
Green-Kubo modal analysis
H
HAC
hac.out (output file)
Heat current
heat current autocorrelation
Heat transport
heatmode.out (output file)
HNEMA
,
[1]
HNEMD
HNEMD method
HNEMDEC
,
[1]
Homogeneous non-equilibrium modal analysis
Homogeneous non-equilibrium molecular dynamics
Homogeneous non-equilibrium molecular dynamics Evans-Cummings algorithm
I
Installation
Interaction models
Interatomic potentials
Isothermal-isobaric ensemble
K
kappa.out (output file)
kappamode.out (output file)
kpoints.in
L
l_max (keyword in nep.in)
lambda_1 (keyword in nep.in)
lambda_2 (keyword in nep.in)
lambda_e (keyword in nep.in)
lambda_f (keyword in nep.in)
lambda_shear (keyword in nep.in)
lambda_v (keyword in nep.in)
Langevin thermostat
Lennard-Jones potential
LJ
loss.txt (output file)
LSQT
lsqt_dos.out (output file)
lsqt_sigma.out (output file)
lsqt_velocity.out (output file)
M
MC
mc (keyword in run.in)
mcmd.out (output file)
MD
Microcanonical ensemble
minimize (keyword in run.in)
Modal analysis methods
model.xyz
model_type (keyword in nep.in)
movie.xyz (output file)
MSD
msd.out (output file)
MSST
msst (keyword in run.in)
MSST integrator
MTTK
MTTK integrator
mvac.out (output file)
N
n_max (keyword in nep.in)
NEMD
NEMD method
NEP
nep executable
nep input files
nep input parameters
NEP loss function
nep output files
nep.in (input file)
nep.restart (output file)
nep.txt (output file)
NetCDF setup
Neuroevolution potential
neuron (keyword in nep.in)
NHC
NN
Non-equilibrium molecular dynamics
Nose-Hoover chain thermostat
nph_mttk (keyword in run.in)
nphug (keyword in run.in)
NPHug integrator
NPT ensemble
npt_mttk (keyword in run.in)
NVE ensemble
NVT ensemble
O
observer.out (output file)
observer.xyz (output file)
omega2.out (output file)
onsager.out (output file)
P
PDOS
PIMD
plumed (keyword in run.in)
PLUMED setup
polarizability.out (output file)
polarizability_test.out (output file)
polarizability_train.out (output file)
population (keyword in nep.in)
potential (keyword in run.in)
prediction (keyword in nep.in)
Publications
R
RDF
rdf.out (output file)
replicate (keyword in run.in)
restart.xyz (output file)
RMSE
RPMD
RTC
run (keyword in run.in)
run.in
S
SCR
SDC
sdc.out (output file)
SGC
SHC
shc.out (output file)
SNES
Spectral heat current
Stochastic cell rescaling barostat
Stress tensor
stress_test.out (output file)
stress_train.out (output file)
SVR
T
Tersoff mini-potential
Tersoff potential (1988)
(1989)
test.xyz (input file)
Theoretical background
thermo.out (output file)
time_step (keyword in run.in)
train.xyz (input file)
TRPMD
Tutorials
type (keyword in nep.in)
type_weight (keyword in nep.in)
U
use_typewise_cutoff (keyword in nep.in)
use_typewise_cutoff_zbl (keyword in nep.in)
V
VAC
VCSGC
velocity (keyword in run.in)
velocity.out (output file)
version (keyword in nep.in)
virial_test.out (output file)
virial_train.out (output file)
viscosity.out (output file)
Z
ZBL
zbl (keyword in nep.in)
Documentation
v: v3.9.5-322-g89e08d1c
Versions
latest release
development version