Tutorial 5 "Clusters prediction". Dowload pdf file here:
https://drive.google.com/open?id=1NntSBNv3lbNGHTUvjM7aVstxyR1MREyu
Tutorial 6 "Molecular crystal prediction". Dowload pdf file here:
https://drive.google.com/open?id=1E6AvP2z_5eIHREJlVKV_Im4EaIEPbimk
#Edit the Queue information.
R1067861 (500 cores) for uspex01~30; R1068123 (300 cores) for uspex31~55).
Tutorial 4 - Pareto opt.
#Install addition module ase, for EX34-Pareto_optimization_ZT_enthalpy_BiTe_VASP.
>~/.local/bin/pip install ase —user
#For USPEX@VASP on THOR cluster (whichCluster 1: local submission)
- edit your user id in Submission/checkStatus_local.py
output = unicode(check_output(u'/sw/pbs/default/bin/qstat -u {}'.format('userXX') , shell=True))
# In calculation node of Thor, 'qstat jobID' jobID will be followed with '.service0' automatically, error. But 'qstat -u username' works well.
- Submit job
>qsub runuspex.sh
- Check job status
>qstat -u uspexXX
#For USPEX @ GULP and MOPAC on BU computer (local cluster => whichCluster 0: no-job-script)
- Submit job
>qsub runuspex.sh
- Check job status
>qstat -u uspexXX
#Download the reference file from Thor to local machines, then use GDIS to have a look.
>scp -oPort=86 -r uspexXX@thor.univ-poitiers.fr:/directory/reference .
>Password (?Ic2Mp;UsPeX!)