General Information
| Home page | Version | Module dependencies | Licensing | |
| Compiler | MPT | #rowspan | ||
| www.cpmd.org | 4.1 | intelcomp/15.0.1 | mpt/2.11 | Users must have a valid licence, see CPMD License |
The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
Usage on Vilje
To access the CPMD package on Vilje users must have their own license, see CPMD License.
Load the intelcomp, mpt and cpmd modules to use CPMD on Vilje:
$ module load intelcomp/15.0.1 mpt/2.11 cpmd/4.1
Sample CPMD Job Script
#!/bin/bash ################################################### # # CPMD job # ################################################### # #PBS -N test #PBS -A nn1234k #PBS -l select=2:ncpus=32:mpiprocs=16:ompthreads=1 #PBS -l walltime=24:00:00 # module load intelcomp/15.0.1 module load mpt/2.11 module load cpmd/4.1 case=$PBS_JOBNAME cd $PBS_O_WORKDIR # Create (if necessary) the working directory w=/work/$PBS_O_LOGNAME/cpmd/$case if [ ! -d $w ]; then mkdir -p $w/tmp; fi export TMPDIR=$w/tmp # Copy inputfiles and move to working directory cp $case.inp $w cd $w # Specify the number of threads - should be equal to the number of 'ompthreads' above export OMP_NUM_THREADS=1 mpiexec_mpt omplace cpmd.x $case.inp
Test case: Wavefunction Optimization
This test case demonstrate some of the basic steps of performing a CPMD calculation with a very simple molecule: hydrogen, and a very simple task: calculate the electronic structure.
See the CPMD Tutorials web page for a detailed description of this test case.
1.Unpack the test case files
$ tar xf /sw/sdev/Modules/cpmd/4.1/share/h2-wave.tar
2. Replace nn1234k with your project account number in the cpmd.pbs job script, and submit the job to the queuing system
$ qsub cpmd.pbs
3. When the job has finished, check the output file and compare with the output 1-h2-wave.out included in test case.