[Wien] Does increasing shell values make sense here?

[Michael Frotscher]

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Hello, Wien-ML

Trying to calculate a rather large cell (beta-boron), lapw1 runs into the 
following error:

FORTRAN Runtime ERROR:
 Memory allocation failed
( 0)  0x0004f63c   f90$alloc + 0x4fc  [/home1/fcdv082/wien2k/lapw1]
( 1)  0x00038ad8   matrices$init_matrices + 0x75c  
[/home1/fcdv082/wien2k/lapw1]
( 2)  0x0000f99c   coors + 0xc2c  [/home1/fcdv082/wien2k/lapw1]
( 3)  0x0000e034   calkpt + 0x8c  [/home1/fcdv082/wien2k/lapw1]
( 4)  0x0002c1e8   _start + 0xb0  [/home1/fcdv082/wien2k/lapw1]
[2]   Done                 ( $remote $machine[$p]  ...

My shell values on that machine are:
time(seconds)        unlimited
file(blocks)         unlimited
data(kbytes)         2015464
stack(kbytes)        250000
memory(kbytes)       unlimited
coredump(blocks)     0
nofiles(descriptors) 60

Would it help if I asked the sysadmin of that machine to increase one of those 
values or are they sufficient?

Sincerely,
- -- 
Michael Frotscher
Institute of Inorganic and Applied Chemistry
University of Hamburg, Germany


 
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