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