Bus error in thermal conductivity calculation

GULP
1

Dear GULP community,

while performing a thermal conductivity calculation with GULP interfaced with ALAMODE I get a bus error during the execution of alm. Yet, an analogous calculation performed with ALAMODE alone does not raise any error.
The free -h command yields

                total        used        free      shared  buff/cache   available
 Mem:           188G         10G        167G        308M        9.7G        167G
 Swap:           15G          0B         15G

so I should be having enough memory.
I am using the same input as in the example67, the only modification being the change in the physical system I simulate, i.e. a 6x6x6 supercell of a 5 atoms unitary cell.

Has anybody any idea on what is happening?

Thank you,
Paolo

2

Hi Paolo. I’ll take a look at this next week, but it would be useful to know some more information:

  1. Which version of GULP are you using?
  2. Are you running via GULP calling Alamode or via the script in Utils to couple the codes?
    I’d recommend that you try using the script since if there is a problem it would be either an input file issue or a problem in Alamode. By running via direct calling then the memory demands would be worse due to having both programs running at the same time. If failure to allocate memory is trapped (which GULP does) then there shouldn’t be a bus error if this is the issue.
    Regards, Julian
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