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lines changed Original file line number Diff line number Diff line change @@ -35,7 +35,7 @@ resources. It tries to make it as easy as possible to set up systems on varying
3535numbers of nodes and compare their performances to each other.
3636
3737You can also create a plot to get a quick overview of the possible performance
38- (and also show of to your friends)! The plot below shows the performance of an
38+ (and also show of to your friends)! The plot below shows the performance of a
3939molecular dynamics system on up to five nodes with and without GPUs.
4040
4141.. image :: https://raw.githubusercontent.com/bio-phys/MDBenchmark/master/docs/_static/runtimes.png
@@ -125,10 +125,11 @@ produce a ``.csv`` output file or a plot for direct usage (via the ``--plot``
125125option).
126126
127127**Note: ** The plotting function currently only allows to plot a CPU and GPU
128- benchmark from the *same * module. This will be fixed in an upcoming version. If
129- you want to compare different modules with each other, either use the
130- ``--directory `` option to generate separate plots or create your own plot from
131- the provided CSV file.
128+ benchmark from the *same * module. This will be fixed in an upcoming version and
129+ is already implemented in the `develop
130+ <https://github.com/bio-phys/MDBenchmark/tree/develop> `_ branch. If you want to
131+ compare different modules with each other, either use the ``--directory `` option
132+ to generate separate plots or create your own plot from the provided CSV file.
132133
133134.. code ::
134135
Original file line number Diff line number Diff line change @@ -80,7 +80,9 @@ Usage with multiple modules
8080---------------------------
8181
8282You can use this feature to compare multiple versions of one MD engine or
83- different MD engines with each other::
83+ different MD engines with each other. Note that the base name for the GROMACS
84+ and NAMD files (see above) must to be the same, e.g., `protein.tpr ` and
85+ `protein.namd `.
8486
8587 mdbenchmark generate --name protein --module namd/2.12 --module gromacs/2016.4
8688
Original file line number Diff line number Diff line change @@ -46,7 +46,7 @@ Quick start
4646
4747Follow the next two paragraphs to get a quick start. Extended usage guides can
4848be found below. You can install ``mdbenchmark `` with your favorite Python
49- package manager. Afterwards you are ready to go and use ``mdbenchmark ``.
49+ package manager. Afterwards you are ready to use ``mdbenchmark ``.
5050
5151Install
5252-------
Original file line number Diff line number Diff line change 11Defining host templates
22=======================
33
4- It is possible to define your own host templates in addition to the ones shipped
5- with the package. A template file should have the same filename as the UNIX
6- command ``hostname `` returns to be detected automatically. Otherwise you can
4+ You can create your own host templates in addition to the ones shipped with the
5+ MDBenchmark. We use the ``jinja2 `` Python package for these host templates.
6+ Please refer to the `official Jinja2 documentation <http://jinja.pocoo.org/> `
7+ for further information on formatting and functionality.
8+
9+ To be detected automatically, a template file must have the same filename as
10+ returned by the UNIX command ``hostname ``. If this is not the case, you can
711point MDBenchmark to a specific template by providing its name via the
812``--host `` option.
913
Original file line number Diff line number Diff line change @@ -13,6 +13,12 @@ current directory, use::
1313
1414 mdbenchmark submit
1515
16+ .. note ::
17+
18+ ``mdbenchmark submit `` will currently submit all benchmarks in the current
19+ folder and its subdirectory without confirmation. Use the ``--directory ``
20+ option to limit this behavior.
21+
1622Submitting specific benchmarks separately
1723-----------------------------------------
1824
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