Consistently use instead of
This commit is contained in:
@ -14,7 +14,7 @@ Syntax
|
|||||||
* AtC fixID = ID of :doc:`fix atc <fix_atc>` instance
|
* AtC fixID = ID of :doc:`fix atc <fix_atc>` instance
|
||||||
* *output* or *output index* = name of the AtC sub-command
|
* *output* or *output index* = name of the AtC sub-command
|
||||||
* filename_prefix = prefix for data files (for *output*)
|
* filename_prefix = prefix for data files (for *output*)
|
||||||
* frequency = frequency of output in time-steps (for *output*)
|
* frequency = frequency of output in timesteps (for *output*)
|
||||||
* optional keywords for *output*:
|
* optional keywords for *output*:
|
||||||
|
|
||||||
- text = creates text output of index, step and nodal variable values for unique nodes
|
- text = creates text output of index, step and nodal variable values for unique nodes
|
||||||
|
|||||||
@ -56,7 +56,7 @@ is slightly modified only for the computation of long-range forces. A
|
|||||||
good cluster decomposition constitutes in building clusters which
|
good cluster decomposition constitutes in building clusters which
|
||||||
contain the fastest covalent bonds inside clusters.
|
contain the fastest covalent bonds inside clusters.
|
||||||
|
|
||||||
If the clusters are chosen suitably, the :doc:`run_style respa <run_style>` is stable for outer time-steps of at least 8fs.
|
If the clusters are chosen suitably, the :doc:`run_style respa <run_style>` is stable for outer timesteps of at least 8fs.
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
|
|||||||
@ -90,10 +90,10 @@ accepted, *h* is increased by a proportional amount, and the next ODE step is be
|
|||||||
Otherwise, *h* is shrunk and the ODE step is repeated.
|
Otherwise, *h* is shrunk and the ODE step is repeated.
|
||||||
|
|
||||||
Run-time diagnostics are available for the rkf45 ODE solver. The frequency
|
Run-time diagnostics are available for the rkf45 ODE solver. The frequency
|
||||||
(in time-steps) that diagnostics are reported is controlled by the last (optional)
|
(in timesteps) that diagnostics are reported is controlled by the last (optional)
|
||||||
12th argument. A negative frequency means that diagnostics are reported once at the
|
12th argument. A negative frequency means that diagnostics are reported once at the
|
||||||
end of each run. A positive value N means that the diagnostics are reported once
|
end of each run. A positive value N means that the diagnostics are reported once
|
||||||
per N time-steps.
|
per N timesteps.
|
||||||
|
|
||||||
The diagnostics report the average # of integrator steps and RHS function evaluations
|
The diagnostics report the average # of integrator steps and RHS function evaluations
|
||||||
and run-time per ODE as well as the average/RMS/min/max per process. If the
|
and run-time per ODE as well as the average/RMS/min/max per process. If the
|
||||||
|
|||||||
Reference in New Issue
Block a user