Fix more typos in examples
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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_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_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.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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@ -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_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_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.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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@ -1,6 +1,6 @@
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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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# 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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# 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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@ -1,6 +1,6 @@
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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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# 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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# 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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@ -1,6 +1,6 @@
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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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# 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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# 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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@ -1,6 +1,6 @@
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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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# 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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# 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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@ -1,6 +1,6 @@
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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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# 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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# 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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@ -1,6 +1,6 @@
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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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# 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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# 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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@ -1,6 +1,6 @@
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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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# 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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# 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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@ -1,6 +1,6 @@
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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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# 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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# 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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@ -1,6 +1,6 @@
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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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# 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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# 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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@ -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 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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variable natoms equal count(all)
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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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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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@ -1,5 +1,5 @@
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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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@ -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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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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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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