piny-md
Table of Content
Versions and Availability
About the Software
Description Path: key[@id="piny-md"]/whatis Not Found!
Usage
Usage requires invoking the PINY_MD command and providing it with the name of an input file as an argument. Generically, it looks like:
$ piny_md_machine sim_input
To find the name assigned to the executable, use the soft-dbq to examine the softenv key used for PINY. It will give the path to executable. For instance:
$ soft-dbq +piny-md-intel-11.1-mvapich-1.1
This is all the information associated with
the key or macro +piny-md-intel-11.1-mvapich-1.1.
-------------------------------------------
Name: +piny-md-intel-11.1-mvapich-1.1
Description: @types: Applications @name: piny-md @version: Aug 30,
2005 @build: mvapich-1.1-intel-10.1 @about: PINY_MD(c) is a
multipurpose, object-oriented molecular simulation package developed
as a collaborative effort between Indiana University, New York
University and the University of Pennsylvania.
Flags: none
Groups: none
Exists on: Linux
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On the Linux architecture,
the following will be done to the environment:
The following environment changes will be made:
PATH = ${PATH}:/usr/local/packages/piny-md/intel-11.1-mvapich-1.1/bin
$ ls /usr/local/packages/piny-md/intel-11.1-mvapich-1.1/bin
piny_md_par
This shows the path to PINY_MD and the existance of a single executable name piny_md_par. The _par indicates it is a parallel build, and the key name shows it was built with mvapich 1.1.
Setting up a simulation is the hard part of using the program. For guidance there, please refer to the Resources below.
Resources
Last modified: September 10 2020 11:58:50.