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Stan Moore
2020-09-11 22:49:44 -06:00
parent 1273179d03
commit 4a8d6016e4
2 changed files with 7 additions and 3 deletions
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8
doc/src/fix_qeq_reax.rst
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@ -21,6 +21,7 @@ Syntax
* tolerance = precision to which charges will be equilibrated
* params = reax/c or a filename
* args = *dual* (optional)
* args = *maxiter value* (optional)
Examples
""""""""
@ -28,7 +29,7 @@ Examples
.. code-block:: LAMMPS
fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq
fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq maxiter 500
Description
"""""""""""
@ -69,6 +70,9 @@ The optional *dual* keyword allows to perform the optimization
of the S and T matrices in parallel. This is only supported for
the *qeq/reax/omp* style. Otherwise they are processed separately.
The optional *maxiter* keyword allows changing the max number
of iterations in the linear solver. The default value is 200.
Restart, fix_modify, output, run start/stop, minimize info
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
@ -102,7 +106,7 @@ Related commands
Default
"""""""
none
maxiter 200
----------

2
src/USER-REAXC/fix_qeq_reax.cpp
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@ -82,7 +82,7 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) :
int iarg = 8;
while (iarg < narg) {
if (strcmp(arg[iarg],"dual") == 0) dual_enabled = 1;
else if (strcmp(arg[iarg],"imax") == 0) {
else if (strcmp(arg[iarg],"maxiter") == 0) {
if (iarg+1 > narg-1)
error->all(FLERR,"Illegal fix qeq/reax command");
imax = utils::numeric(FLERR,arg[iarg+1],false,lmp);