forked from lijiext/lammps
Add bits to Packages_details, Packages_user, fix up typos
This commit is contained in:
parent
ad8fd4a2a4
commit
5c9c15025a
|
@ -76,6 +76,7 @@ as contained in the file name.
|
|||
"USER-EFF"_#PKG-USER-EFF,
|
||||
"USER-FEP"_#PKG-USER-FEP,
|
||||
"USER-H5MD"_#PKG-USER-H5MD,
|
||||
"USER-HMA"_#PKG-USER-HMA,
|
||||
"USER-INTEL"_#PKG-USER-INTEL,
|
||||
"USER-LB"_#PKG-USER-LB,
|
||||
"USER-MANIFOLD"_#PKG-USER-MANIFOLD,
|
||||
|
@ -1373,6 +1374,25 @@ lib/h5md/README
|
|||
|
||||
:line
|
||||
|
||||
USER-HMA package :link(PKG-USER-HMA),h4
|
||||
|
||||
[Contents:]
|
||||
|
||||
Harmonically mapped averaging for efficient calculation of properties of
|
||||
crystalline solids. The compute hma can specify use of HMA for calculation of
|
||||
potential energy, pressure and heat capacity.
|
||||
|
||||
[Author:] Apoorva Purohit, Andrew Schultz and David Kofke (University at
|
||||
Buffalo, NY, USA)
|
||||
|
||||
[Supporting info:]
|
||||
|
||||
examples/USER/hma/README
|
||||
src/USER-HMA/README
|
||||
"compute hma"_compute_hma.html :ul
|
||||
|
||||
:line
|
||||
|
||||
USER-INTEL package :link(PKG-USER-INTEL),h4
|
||||
|
||||
[Contents:]
|
||||
|
|
|
@ -51,6 +51,7 @@ Package, Description, Doc page, Example, Library
|
|||
"USER-EFF"_Packages_details.html#PKG-USER-EFF, electron force field,"pair_style eff/cut"_pair_eff.html, USER/eff, no
|
||||
"USER-FEP"_Packages_details.html#PKG-USER-FEP, free energy perturbation,"compute fep"_compute_fep.html, USER/fep, no
|
||||
"USER-H5MD"_Packages_details.html#PKG-USER-H5MD, dump output via HDF5,"dump h5md"_dump_h5md.html, n/a, ext
|
||||
"USER-HMA"_Packages_details.html#PKG-USER-HMA, compute properties via HMA,"compute hma"_compute_hma.html, USER/hma, no
|
||||
"USER-INTEL"_Packages_details.html#PKG-USER-INTEL, optimized Intel CPU and KNL styles,"Speed intel"_Speed_intel.html, "Benchmarks"_http://lammps.sandia.gov/bench.html, no
|
||||
"USER-LB"_Packages_details.html#PKG-USER-LB, Lattice Boltzmann fluid,"fix lb/fluid"_fix_lb_fluid.html, USER/lb, no
|
||||
"USER-MANIFOLD"_Packages_details.html#PKG-USER-MANIFOLD, motion on 2d surfaces,"fix manifoldforce"_fix_manifoldforce.html, USER/manifold, no
|
||||
|
|
|
@ -61,7 +61,7 @@ The pressure is computed by the formula:
|
|||
\end\{equation\}
|
||||
|
||||
where \(\rho\) is the number density of the system, \(\Delta \hat P\) is the
|
||||
difference between theh harmonic and lattice pressure, and \(P_\{vir\}\) is
|
||||
difference between the harmonic and lattice pressure, and \(P_\{vir\}\) is
|
||||
the virial pressure computed as the sum of pair, bond, angle, dihedral,
|
||||
improper, kspace (long-range), and fix contributions to the force on each
|
||||
atom. Although the method will work for any value of \(\Delta \hat P\)
|
||||
|
@ -76,13 +76,13 @@ U_\{HMA\}^2 \right> - \left<U_\{HMA\}\right>^2 \right)/T + \frac\{1\}\{4 T\}
|
|||
\left< F\bullet\Delta r + \Delta r \bullet \Phi \bullet \Delta r \right>
|
||||
\end\{equation\}
|
||||
|
||||
where \(\Phi\) is the Hessian of second derivatives. The compute hma command
|
||||
where \(\Phi\) is the Hessian matrix. The compute hma command
|
||||
computes the full expression for \(C_V\) except for the
|
||||
\(\left<U_\{HMA\}^2\right>^2\) in the variance term, which can be obtained by
|
||||
passing the {u} keyword; you must add this extra contribution to the \(C_V\)
|
||||
value reported by this compute. The variance term can cause significant
|
||||
roundoff error when computing \(C_V\). To address this, the {anharmonic}
|
||||
keyword can be passed and/or the output format can be speicified with more
|
||||
keyword can be passed and/or the output format can be specified with more
|
||||
digits.
|
||||
|
||||
thermo_modify format float '%22.15e' :pre
|
||||
|
|
Loading…
Reference in New Issue