forked from lijiext/lammps
Fix more typos in examples
This commit is contained in:
parent
3a054d1a82
commit
d6800405a5
|
@ -14,7 +14,7 @@ lmp_linux_mixed
|
|||
lmp_linux_double
|
||||
|
||||
The precision (single, mixed, double) refers to the GPU and USER-CUDA
|
||||
pacakge precision. See the README files in the lib/gpu and lib/cuda
|
||||
package precision. See the README files in the lib/gpu and lib/cuda
|
||||
directories for instructions on how to build the packages with
|
||||
different precisions. The GPU and USER-CUDA sub-sections of the
|
||||
doc/Section_accelerate.html file also describes this process.
|
||||
|
|
|
@ -93,7 +93,7 @@ peri: Peridynamic model of cylinder impacted by indenter
|
|||
pour: pouring of granular particles into a 3d box, then chute flow
|
||||
prd: parallel replica dynamics of vacancy diffusion in bulk Si
|
||||
python: use of PYTHON package to invoke Python code from input script
|
||||
qeq: use of QEQ pacakge for charge equilibration
|
||||
qeq: use of QEQ package for charge equilibration
|
||||
reax: RDX and TATB models using the ReaxFF
|
||||
rigid: rigid bodies modeled as independent or coupled
|
||||
shear: sideways shear applied to 2d solid, with and without a void
|
||||
|
|
|
@ -65,7 +65,7 @@ elastic:
|
|||
in.bar1d_ghost_flux - Quasi-1D elastic wave propagation with coupling using boundary stresses from ghost atoms
|
||||
in.bar1d_thermo_elastic - Quasi-1D finite temperature elastic wave propagation
|
||||
in.cnt_electrostatic - Mechanical response of CNT with fixed charge density in an electric field
|
||||
in.cnt_electrostatic2 - Mechanical reponse of CNT with self-consistent charge density and electric field
|
||||
in.cnt_electrostatic2 - Mechanical response of CNT with self-consistent charge density and electric field
|
||||
in.cnt_fixed_charge - Mechancial response of CNT with fixed atomic charges in an electric field
|
||||
in.eam_energy - Quasi-static/quasi-1D coupling and transfer extraction of energy density for EAM gold
|
||||
in.electron_density - Mechanical response of differnt CNT models with a self-consistent electron density and electric field
|
||||
|
@ -146,7 +146,7 @@ elastic:
|
|||
in.bar1d_ghost_flux - Quasi-1D elastic wave propagation with coupling using boundary stresses from ghost atoms
|
||||
in.bar1d_thermo_elastic - Quasi-1D finite temperature elastic wave propagation
|
||||
in.cnt_electrostatic - Mechanical response of CNT with fixed charge density in an electric field
|
||||
in.cnt_electrostatic2 - Mechanical reponse of CNT with self-consistent charge density and electric field
|
||||
in.cnt_electrostatic2 - Mechanical response of CNT with self-consistent charge density and electric field
|
||||
in.cnt_fixed_charge - Mechancial response of CNT with fixed atomic charges in an electric field
|
||||
in.eam_energy - Quasi-static/quasi-1D coupling and transfer extraction of energy density for EAM gold
|
||||
in.electron_density - Mechanical response of differnt CNT models with a self-consistent electron density and electric field
|
||||
|
|
|
@ -1,6 +1,6 @@
|
|||
#AtC Thermal Coupling
|
||||
# This benchmark tests heat conducting into and out of the MD region. The
|
||||
# temperature is intially 20 everywhere and the left boundary BC is fixed at
|
||||
# temperature is initially 20 everywhere and the left boundary BC is fixed at
|
||||
# 40.# The result should show heat diffusing through the FEM to the MD and back
|
||||
# out # to the FEM on the right. Insufficient time is captured to reach the
|
||||
# linear # steady state, but heat crossing both boundaries should be observed.
|
||||
|
|
|
@ -1,6 +1,6 @@
|
|||
#AtC Thermal Coupling
|
||||
# This benchmark tests heat conducting into and out of the MD region. The
|
||||
# temperature is intially 20 everywhere and the left boundary BC is fixed at 40.
|
||||
# temperature is initially 20 everywhere and the left boundary BC is fixed at 40.
|
||||
# The result should show heat diffusing through the FEM to the MD and back out
|
||||
# to the FEM on the right. Insufficient time is captured to reach the linear
|
||||
# steady state, but heat crossing both boundaries should be observed.
|
||||
|
|
|
@ -1,6 +1,6 @@
|
|||
#AtC Thermal Coupling
|
||||
# This benchmark tests thermostats applied in all atom simulations. The
|
||||
# temperature is intially 20 everywhere and the left boundary BC is fixed at
|
||||
# temperature is initially 20 everywhere and the left boundary BC is fixed at
|
||||
# 40.# The result should show heat diffusing through the FEM to the MD and back
|
||||
# out # to the FEM on the right. Insufficient time is captured to reach the
|
||||
# linear # steady state, but heat crossing both boundaries should be observed.
|
||||
|
|
|
@ -1,6 +1,6 @@
|
|||
#AtC Thermal Coupling
|
||||
# This benchmark tests heat conducting into an MD region at a fixed temperature at one end. The
|
||||
# temperature is intially 20 everywhere and the left boundary BC is fixed at
|
||||
# temperature is initially 20 everywhere and the left boundary BC is fixed at
|
||||
# 40.# The result should show heat diffusing through the FEM to the MD and back
|
||||
# out # to the FEM on the right. Insufficient time is captured to reach the
|
||||
# linear # steady state, but heat crossing the boundaries should be observed,
|
||||
|
|
|
@ -1,6 +1,6 @@
|
|||
#AtC Thermal Coupling
|
||||
# This benchmark tests heat conducting into and out of the MD region. The
|
||||
# temperature is intially 20 everywhere and the left boundary BC is fixed at
|
||||
# temperature is initially 20 everywhere and the left boundary BC is fixed at
|
||||
# 40.# The result should show heat diffusing through the FEM to the MD and back
|
||||
# out # to the FEM on the right. Insufficient time is captured to reach the
|
||||
# linear # steady state, but heat crossing both boundaries should be observed.
|
||||
|
|
|
@ -1,6 +1,6 @@
|
|||
#AtC Thermal Coupling
|
||||
# This benchmark tests heat conducting into and out of the MD region. The
|
||||
# temperature is intially 20 everywhere and the left boundary BC is fixed at
|
||||
# temperature is initially 20 everywhere and the left boundary BC is fixed at
|
||||
# 40.# The result should show heat diffusing through the FEM to the MD and back
|
||||
# out # to the FEM on the right. Insufficient time is captured to reach the
|
||||
# linear # steady state, but heat crossing both boundaries should be observed.
|
||||
|
|
|
@ -1,6 +1,6 @@
|
|||
# AtC Thermal Coupling
|
||||
# This benchmark tests thermostats applied in all atom simulations. The
|
||||
# temperature is intially 20 everywhere and the left boundary BC is fixed at
|
||||
# temperature is initially 20 everywhere and the left boundary BC is fixed at
|
||||
# 40.# The result should show heat diffusing through the FEM to the MD and back
|
||||
# out # to the FEM on the right. Insufficient time is captured to reach the
|
||||
# linear # steady state, but heat crossing both boundaries should be observed.
|
||||
|
|
|
@ -1,6 +1,6 @@
|
|||
#AtC Thermal Coupling
|
||||
# This benchmark tests heat conducting into and out of the MD region. The
|
||||
# temperature is intially 20 everywhere and the left boundary BC is fixed at
|
||||
# temperature is initially 20 everywhere and the left boundary BC is fixed at
|
||||
# 40.# The result should show heat diffusing through the FEM to the MD and back
|
||||
# out # to the FEM on the right. Insufficient time is captured to reach the
|
||||
# linear # steady state, but heat crossing both boundaries should be observed.
|
||||
|
|
|
@ -1,6 +1,6 @@
|
|||
#AtC Thermal Coupling
|
||||
# This benchmark tests heat conducting into and out of the MD region. The
|
||||
# temperature is intially 20 everywhere and the left boundary BC is fixed at
|
||||
# temperature is initially 20 everywhere and the left boundary BC is fixed at
|
||||
# 40.# The result should show heat diffusing through the FEM to the MD and back
|
||||
# out # to the FEM on the right. Insufficient time is captured to reach the
|
||||
# linear # steady state, but heat crossing both boundaries should be observed.
|
||||
|
|
|
@ -24,7 +24,7 @@ pair_coeff 1 1 dpd 60.0 4.5 1.0
|
|||
pair_coeff 1 2 none
|
||||
pair_coeff 2 2 srp 100.0
|
||||
|
||||
# auto normalization of thermo quantites is turned off by pair srp
|
||||
# auto normalization of thermo quantities is turned off by pair srp
|
||||
# just divide by natoms
|
||||
variable natoms equal count(all)
|
||||
variable nPotEng equal c_thermo_pe/v_natoms
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
This directory illustrates the usage of fix-phonon to calculate the dynamical
|
||||
matrix as well as phonon dispersion curve for FCC Cu based on EAM potentail.
|
||||
matrix as well as phonon dispersion curve for FCC Cu based on EAM potential.
|
||||
|
||||
The files under this directory:
|
||||
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
This directory illustrates the usage of fix-phonon to calculate the dynamical
|
||||
matrix as well as phonon dispersion curve for Graphene based on a Tersoff potentail.
|
||||
matrix as well as phonon dispersion curve for Graphene based on a Tersoff potential.
|
||||
|
||||
The files under this directory:
|
||||
|
||||
|
|
|
@ -3,4 +3,4 @@ Examples and tests for USER-TALLY compute styles.
|
|||
The examples in this directory show where and how compute tally styles
|
||||
are equivalent to other facilities in LAMMPS and thus they can also be
|
||||
used to validate their correct function. Various columns should have
|
||||
equivalent or idential output as indicated in the input.
|
||||
equivalent or identical output as indicated in the input.
|
||||
|
|
|
@ -24,7 +24,7 @@ times; the G-K and Einstein systems need to run longer to generate good statisti
|
|||
|
||||
The scripts were all run on a single processor. They all run in a
|
||||
minute or so and produce the accompanying log files and profile files
|
||||
(for velocity or momemtum flux).
|
||||
(for velocity or momentum flux).
|
||||
|
||||
See the Movies page of the LAMMPS web site
|
||||
(http://lammps.sandia.gov/movies.html), for animations of the NEMD
|
||||
|
|
|
@ -130,7 +130,7 @@ lmp_kokkos_omp -k on t 1 -sf kk -pk kokkos neigh half < in.lj
|
|||
mpirun -np 2 lmp_kokkos_omp -k on t 4 -sf kk < in.lj # 2 MPI, 4 thread/MPI
|
||||
|
||||
Note that when running with just 1 thread/MPI, "-pk kokkos neigh half"
|
||||
was speficied to use half neighbor lists which are faster when running
|
||||
was specified to use half neighbor lists which are faster when running
|
||||
on just 1 thread.
|
||||
|
||||
** KOKKOS package for CUDA
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
#!/usr/bin/env python -i
|
||||
# preceeding line should have path for Python on your machine
|
||||
# preceding line should have path for Python on your machine
|
||||
|
||||
# demo.py
|
||||
# Purpose: illustrate use of many library interface commands
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
#!/usr/bin/env python -i
|
||||
# preceeding line should have path for Python on your machine
|
||||
# preceding line should have path for Python on your machine
|
||||
|
||||
# gui.py
|
||||
# Purpose: control a continuously running LAMMPS simulation via a Tkinter GUI
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
#!/usr/bin/env python -i
|
||||
# preceeding line should have path for Python on your machine
|
||||
# preceding line should have path for Python on your machine
|
||||
|
||||
# mc.py
|
||||
# Purpose: mimic operation of example/MC/in.mc via Python
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
#!/usr/bin/env python -i
|
||||
# preceeding line should have path for Python on your machine
|
||||
# preceding line should have path for Python on your machine
|
||||
|
||||
# plot.py
|
||||
# Purpose: plot Temp of running LAMMPS simulation via GnuPlot in Pizza.py
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
#!/usr/bin/env python -i
|
||||
# preceeding line should have path for Python on your machine
|
||||
# preceding line should have path for Python on your machine
|
||||
|
||||
# simple.py
|
||||
# Purpose: mimic operation of examples/COUPLE/simple/simple.cpp via Python
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
#!/usr/bin/env python -i
|
||||
# preceeding line should have path for Python on your machine
|
||||
# preceding line should have path for Python on your machine
|
||||
|
||||
# split.py
|
||||
# Purpose: similar to simple.py, but first the world communicator
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
#!/usr/bin/env python -i
|
||||
# preceeding line should have path for Python on your machine
|
||||
# preceding line should have path for Python on your machine
|
||||
|
||||
# trivial.py
|
||||
# Purpose: run a LAMMPS input script via Python
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
#!/usr/bin/env python -i
|
||||
# preceeding line should have path for Python on your machine
|
||||
# preceding line should have path for Python on your machine
|
||||
|
||||
# viz_atomeye.py
|
||||
# Purpose: viz running LAMMPS simulation via AtomEye
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
#!/usr/bin/env python -i
|
||||
# preceeding line should have path for Python on your machine
|
||||
# preceding line should have path for Python on your machine
|
||||
|
||||
# viz_gl.py
|
||||
# Purpose: viz running LAMMPS simulation via GL tool in Pizza.py
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
#!/usr/bin/env python -i
|
||||
# preceeding line should have path for Python on your machine
|
||||
# preceding line should have path for Python on your machine
|
||||
|
||||
# viz_pymol.py
|
||||
# Purpose: viz running LAMMPS simulation via PyMol
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
#!/usr/bin/env python -i
|
||||
# preceeding line should have path for Python on your machine
|
||||
# preceding line should have path for Python on your machine
|
||||
|
||||
# viz_vmd.py
|
||||
# Purpose: viz running LAMMPS simulation via VMD
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
#!/usr/bin/env python -i
|
||||
# preceeding line should have path for Python on your machine
|
||||
# preceding line should have path for Python on your machine
|
||||
|
||||
# vizplotgui_atomeye.py
|
||||
# Purpose: viz running LAMMPS simulation via AtomEye with plot and GUI
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
#!/usr/bin/env python -i
|
||||
# preceeding line should have path for Python on your machine
|
||||
# preceding line should have path for Python on your machine
|
||||
|
||||
# vizplotgui_gl.py
|
||||
# Purpose: viz running LAMMPS simulation via GL tool with plot and GUI
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
#!/usr/bin/env python -i
|
||||
# preceeding line should have path for Python on your machine
|
||||
# preceding line should have path for Python on your machine
|
||||
|
||||
# vizplotgui_pymol.py
|
||||
# Purpose: viz running LAMMPS simulation via PyMol with plot and GUI
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
#!/usr/bin/env python -i
|
||||
# preceeding line should have path for Python on your machine
|
||||
# preceding line should have path for Python on your machine
|
||||
|
||||
# vizplotgui_vmd.py
|
||||
# Purpose: viz running LAMMPS simulation via VMD with plot and GUI
|
||||
|
|
Loading…
Reference in New Issue