Difference between revisions of "LAMMPS Guide"

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  $ module avail lammps
 
  $ module avail lammps
  
You should see all available modules as <code>lammps/<version></code> format:
+
You should see all available modules in <code>lammps/<version></code> format:
 
<code>
 
<code>
 
  ----------------------- /apps2/Modules/3.2.6/modulefiles -----------------------
 
  ----------------------- /apps2/Modules/3.2.6/modulefiles -----------------------
 
  lammps/1Feb14      lammps/23Sep13    lammps/28Jun14    lammps/28Jun14MoS2
 
  lammps/1Feb14      lammps/23Sep13    lammps/28Jun14    lammps/28Jun14MoS2
 
</code>
 
</code>
 +
 +
If the module list is empty please [[HPC_Help#Contact your administrators|contact your administrators]].
 +
 +
 +
==Loading a LAMMPS Module==
 +
You can load the default LAMMPS module as follows:
 +
<code>
 +
$ module load lammps
 +
</code>
 +
 +
To see which version is being used, do the following:
 +
<code>
 +
$ which lammps
 +
/apps2/lammps/'''28Jun14MoS2'''/bin/lammps
 +
</code>
 +
 +
 +
If your program needs a specific versin e.g., <code>lammps/28Jun14</code>, do the following:
 +
<code>
 +
$ module load lammps/'''28Jun14'''
 +
</code>
 +
 +
After you load a module you can use it until you log out; you will need to load it again the next time you log in and run your program.
 +
 +
 +
==Automatically Loading a LAMMPS Module==
 +
If you frequently use a particular module (which is usual) you can do the following:
 +
<code>
 +
$ module initadd lammps
 +
</code>
 +
Or, if you need a specific version,
 +
<code>
 +
$ module initadd lammps/28Jun14
 +
</code>
 +
 +
Note that this auto-loading of the module will start from your ''next'' login session. Therefore if you need the module at the present session you will need to load the module using the <code>'''module load'''</code> command.
 +
 +
 +
==Unloading a LAMMPS Module==
 +
You can unload an already-loaded module as follows:
 +
<code>
 +
$ module unload lammps
 +
</code>
 +
 +
Or, to unload a specific version,
 +
<code>
 +
$ module unload lammps/'''28Jun14'''
 +
</code>
 +
 +
To make sure that a module is unloaded, use the command <code>'''which lammps'''</code> which should say <code>/usr/bin/which: no lammps in ...</code>

Revision as of 10:19, 9 September 2015

LAMMPS is a program for simulating large scale atomic / molecular dynamics leveraging parallel hardware.

Check Module Availability

To see which LAMMPS modules are available to the system, use the following command:

$ module avail lammps

You should see all available modules in lammps/<version> format:

----------------------- /apps2/Modules/3.2.6/modulefiles -----------------------
lammps/1Feb14      lammps/23Sep13     lammps/28Jun14     lammps/28Jun14MoS2

If the module list is empty please contact your administrators.


Loading a LAMMPS Module

You can load the default LAMMPS module as follows:

$ module load lammps

To see which version is being used, do the following:

$ which lammps
/apps2/lammps/28Jun14MoS2/bin/lammps


If your program needs a specific versin e.g., lammps/28Jun14, do the following:

$ module load lammps/28Jun14

After you load a module you can use it until you log out; you will need to load it again the next time you log in and run your program.


Automatically Loading a LAMMPS Module

If you frequently use a particular module (which is usual) you can do the following:

$ module initadd lammps

Or, if you need a specific version,

$ module initadd lammps/28Jun14

Note that this auto-loading of the module will start from your next login session. Therefore if you need the module at the present session you will need to load the module using the module load command.


Unloading a LAMMPS Module

You can unload an already-loaded module as follows:

$ module unload lammps

Or, to unload a specific version,

$ module unload lammps/28Jun14

To make sure that a module is unloaded, use the command which lammps which should say /usr/bin/which: no lammps in ...