diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt
index 7dc3d27b6ae6ca9b5e24eed0e6f4686bd4ddc21f..f1eb225fe50aa6fdbf78fc878a5aea75598f6372 100644
--- a/doc/src/Section_commands.txt
+++ b/doc/src/Section_commands.txt
@@ -734,8 +734,8 @@ package"_Section_start.html#start_3.
"smd/wall/surface"_fix_smd_wall_surface.html,
"temp/rescale/eff"_fix_temp_rescale_eff.html,
"ti/spring"_fix_ti_spring.html,
-"ttm/mod"_fix_ttm.html
-"wall/ees"_fix_wall_ees.html
+"ttm/mod"_fix_ttm.html,
+"wall/ees"_fix_wall_ees.html,
"wall/region/ees"_fix_wall_ees.html :tb(c=6,ea=c)
:line
diff --git a/doc/src/Section_packages.txt b/doc/src/Section_packages.txt
index 54a2685b861c21836995dde515c3078f8dd744de..6afcb2758d95bfe7fc25000b64337bf4e32b0ea4 100644
--- a/doc/src/Section_packages.txt
+++ b/doc/src/Section_packages.txt
@@ -492,14 +492,38 @@ Minnesota).
[Install or un-install:]
-Using this package requires the KIM library and its models
-(interatomic potentials) to be downloaded and installed on your
-system. The library can be downloaded and built in lib/kim or
-elsewhere on your system. Details of the download, build, and install
-process for KIM are given in the lib/kim/README file.
-
-Once that process is complete, you can then install/un-install the
-package and build LAMMPS in the usual manner:
+Before building LAMMPS with this package, you must first download and
+build the KIM library and include the KIM models that you want to
+use. You can do this manually if you prefer; follow the instructions
+in lib/kim/README. You can also do it in one step from the lammps/src
+dir, using a command like these, which simply invoke the
+lib/kim/Install.py script with the specified args.
+
+make lib-kim # print help message
+make lib-kim args="-b . none" # install KIM API lib with only example models
+make lib-kim args="-b . Glue_Ercolessi_Adams_Al__MO_324507536345_001" # ditto plus one model
+make lib-kim args="-b . OpenKIM" # install KIM API lib with all models
+make lib-kim args="-a EAM_Dynamo_Ackland_W__MO_141627196590_002" # add one model or model driver :pre
+
+Note that in LAMMPS lingo, a KIM model driver is a pair style
+(e.g. EAM or Tersoff). A KIM model is a pair style for a particular
+element or alloy and set of parameters, e.g. EAM for Cu with a
+specific EAM potential file. Also note that installing the KIM API
+library with all its models, may take around 30 min to build. Of
+course you only need to do that once.
+
+See the list of KIM model drivers here:
+https://openkim.org/kim-items/model-drivers/alphabetical
+
+See the list of all KIM models here:
+https://openkim.org/kim-items/models/by-model-drivers
+
+See the list of example KIM models included by default here:
+https://openkim.org/kim-api in the "What is in the KIM API source
+package?" section
+
+You can then install/un-install the package and build LAMMPS in the
+usual manner:
make yes-kim
make machine :pre
diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp
index 66a648cd176c52950e314bf5099f6062760f3e2c..d7e5723980c647714836c561812f008d5daa561e 100644
--- a/src/SHOCK/fix_msst.cpp
+++ b/src/SHOCK/fix_msst.cpp
@@ -939,7 +939,7 @@ int FixMSST::modify_param(int narg, char **arg)
double FixMSST::compute_scalar()
{
- // compute new pressure and volume.
+ // compute new pressure and volume
temperature->compute_vector();
pressure->compute_vector();
@@ -958,10 +958,9 @@ double FixMSST::compute_scalar()
energy -= p0 * ( v0 - volume ) / nktv2p;
// subtract off precomputed TS_int integral value
+ // TS_int = 0 for non DFTB calculations
- if (dftb) { // TS_int == 0 for non DFTB calculations
- energy -= TS_int;
- }
+ if (dftb) energy -= TS_int;
return energy;
}
@@ -987,7 +986,7 @@ double FixMSST::compute_vector(int n)
/* ----------------------------------------------------------------------
Computes the deviation of the current point
- from the Hugoniot in Kelvin for the MSST.
+ from the Hugoniot in Kelvin for the MSST
------------------------------------------------------------------------- */
double FixMSST::compute_hugoniot()
@@ -1012,7 +1011,7 @@ double FixMSST::compute_hugoniot()
/* ----------------------------------------------------------------------
Computes the deviation of the current point from the Rayleigh
- in pressure units for the MSST.
+ in pressure units for the MSST
------------------------------------------------------------------------- */
double FixMSST::compute_rayleigh()
@@ -1108,4 +1107,3 @@ double FixMSST::memory_usage()
double bytes = 3*atom->nmax * sizeof(double);
return bytes;
}
-
diff --git a/src/SHOCK/fix_msst.h b/src/SHOCK/fix_msst.h
index 092017bfbb76f69185abbe4fc33e8f0e74c36de3..b6229e75275872949e4afb1e7767e5f1c83be68b 100644
--- a/src/SHOCK/fix_msst.h
+++ b/src/SHOCK/fix_msst.h
@@ -41,56 +41,56 @@ class FixMSST : public Fix {
double memory_usage();
private:
- double dtv,dtf,dthalf; // Full and half step sizes
+ double dtv,dtf,dthalf; // full and half step sizes
double boltz,nktv2p, mvv2e; // Boltzmann factor and unit conversions
- double total_mass; // Mass of the computational cell
+ double total_mass; // mass of the computational cell
- double omega[3]; // Time derivative of the volume
+ double omega[3]; // time derivative of the volume
double p_current[3],dilation[3];
- double qmass; // Effective cell mass
- double mu; // Effective cell viscosity
- double tscale; // Converts thermal energy to compressive
+ double qmass; // effective cell mass
+ double mu; // effective cell viscosity
+ double tscale; // converts thermal energy to compressive
// strain ke at simulation start
int dftb; // flag for use with DFTB+
- double velocity_sum; // Sum of the velocities squared
- double damping; // Damping function for TS force term at
+ double velocity_sum; // sum of the velocities squared
+ double damping; // damping function for TS force term at
// small volume difference (v0 - vol)
- double T0S0; // Initial TS term for DFTB+ simulations
+ double T0S0; // initial TS term for DFTB+ simulations
double S_elec,S_elec_1,S_elec_2; // time history of electron entropy
// for DFTB+ simulaitons
double TS_dot; // time derivative of TS term for
// DFTB+ simulations
- double **old_velocity; // Saved velocities
+ double **old_velocity; // saved velocities
int kspace_flag; // 1 if KSpace invoked, 0 if not
int nrigid; // number of rigid fixes
int *rfix; // indices of rigid fixes
- char *id_temp,*id_press; // Strings with identifiers of
+ char *id_temp,*id_press; // strings with identifiers of
char *id_pe; // created computes
- class Compute *temperature; // Computes created to evaluate
+ class Compute *temperature; // computes created to evaluate
class Compute *pressure; // thermodynamic quantities
class Compute *pe;
- int tflag,pflag,vsflag,peflag; // Flags to keep track of computes that
+ int tflag,pflag,vsflag,peflag; // flags to keep track of computes that
// were created
// shock initial conditions
- double e0; // Initial energy
- double v0; // Initial volume
- double p0; // Initial pressure
- double velocity; // Velocity of the shock
+ double e0; // initial energy
+ double v0; // initial volume
+ double p0; // initial pressure
+ double velocity; // velocity of the shock
double lagrangian_position; // Lagrangian location of computational cell
- int direction; // Direction of shock
- int p0_set; // Is pressure set
- int v0_set; // Is volume set
- int e0_set; // Is energy set
- double TS_int; // Needed for conserved quantity
+ int direction; // direction of shock
+ int p0_set; // is pressure set
+ int v0_set; // is volume set
+ int e0_set; // is energy set
+ double TS_int; // needed for conserved quantity
// with thermal electronic excitations
- double beta; // Energy conservation scaling factor
+ double beta; // energy conservation scaling factor
int maxold; // allocated size of old_velocity
class FixExternal *fix_external; // ptr to fix external