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Package	Platform	Version	Module	Docs
cpmd	bassi	3.11.1*	cpmd/3.11.1	Vendor
cpmd	franklin	3.11.1*	cpmd/3.11.1	Vendor

(*) Denotes limited support

CPMD

CPMD is a plane wave/pseudopotential DFT code for ab-initio molecular dynamics simulations.

Running on Franklin
Running on Bassi
Documentation and Help

Running on Franklin

There are two ways of running cpmd on franklin, submitting a batch job, or running interactively in an interactive batch session.
1) Sample batch script to run cpmd on franklin:

#PBS -N myjob 
#PBS -q regular
#PBS -l mppwidth=16
#PBS -l walltime=08:00:00
#PBS -j oe
#PBS -V 

cd $PBS_O_WORKDIR
module load cpmd

aprun -n 16 cpmd.x.mpi test.in [PP-path] > test.out

Where, PP-path is the directory where the pseudo potential file resides. Then submit the job script using qsub command, eg., assume the job script name is test_cpmd.pbs,

% qsub  test_cpmd.pbs

2) To request an interactive batch session, issue a command (eg., requesting 16 PEs):

% qsub  -I -V -q interactive -l mppwidth=16

when a new batch session is returned to you, issue the following commands:

%  cd $PBS_O_WORKDIR 
%  module load cpmd 
%  aprun -n 16 cpmd.x.mpi test.in [PP-path] > test.out

Running on Bassi

After the module is loaded you can run cpmd using

% poe cpmd.x.mpi  -procs 16 -nodes 2  test.in [PP-path] > test.out

Sample batch script for Bassi:

#@ job_name        = myjob
#@ class = regular     
#@ job_type = parallel
#@ node = 2
#@ tasks_per_node =  8
#@ network.MPI = sn_all,not_shared,us 
#@ wall_clock_limit = 8:00:00
#@ output = $(host).$(jobid).$(stepid).out
#@ error = $(host).$(jobid).$(stepid).err
#@ notification    = complete
#@ environment     = COPY_ALL
#@ queue

module load cpmd 

poe cpmd.x.mpi test.in [PP-path] > test.out

exit

Documentation and Help

CPMD Online Manual

HPC Users

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Software

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CPMD

Running on Franklin

Running on Bassi

Documentation and Help

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