note on scratch (Re: [Wien] troubles in LAPW1)

[Steven Homolya]

An note on SCRATCH choice, perhaps of importance for some:

If $SCRATCH is a global directory like say /tmp, you will not be able to run 
two calculations that have the same case name simultaneously. (Took me quite 
a while to figure out why wien2k was crashing a lot.) Setting SCRATCH to a 
subdirectory of the wien2k case directory, e.g. SCRATCH="./wien2k_tmp", will 
fix this problem. (But then one must remember to create the scratch directory 
for every new case... and cleaning up gets more cumbersome.)

Eg. Say you want to run two instances of the TiC example one with RKmax = 7.0 
and another with RKmax = 8.0, and you set them up in

~/RKM7/TiC
~/RKM8/TiC

and start the scf cycles for both. If SCRATCH is an absolute path like /tmp, 
the two calculations will confuse each others O/Ps and I/Ps, and crash or 
produce nonsense. No problems if each case has its own scratch dir.

-- 
Steven Homolya
School of Physics and Materials Engineering
Monash University VIC 3800
Australia
Tel: INT +61 3 9905 3694
Fax: INT +61 3 9905 3637