Computing Help - High Performance Computing
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Software setup files can be found in /biochem/setupfiles
Disk space in /biochem/users can be used when running crystallographic programs
Solve/resolve, CNS, shelx, shelxbig, CCP4, arp/warp, hyss, and modeller are available on hpc.arizona.edu
Amber7 is provided by CCIT, and will run on up to 32 processors
Most executables are in /biochem/bin, others are in locations specified in the setup file
The default ccp4 scratch file is /biochem/scratch/yourusername Please clean out your area periodically
Amber7 is provided by CCIT.
Accounts on aura
aura is a HP/Compaq cluster running Tru64 Unix
Faculty are entitled to supercomputer accounts. Other users must be sponsored by their faculty advisor.
Tips
After logging in to aura, type hottip for a list of help topics
Interactive jobs are limited to one hour. Submit shelxbig, cns, solve jobs using a command file
Set up environmental variables in the command file
A sample command file to use to submit a job to the single processor queue can be obtained by typing (on aura)
hottip batch-1p > batch1p.exam
This will create a file called batch1p.exam
Delete everything before the #bin/sh command, add in any environmental variables, cd to your directory, and substitute the name of your command file.
Submit the job using qsub