parallelisation with CELL_OPT

isaac sugden isaac... at gmail.com
Mon Dec 16 18:53:42 UTC 2013


Hi everyone.
Having had some trouble getting a cell opt job of my own to run, I have 
discovered a bug in the test jobs. using cell-1.inp from the regtest/QS/ 
directory, it completes on one core, but produces a messy error that I cant 
untangle easily. the files are attached. Is this a known problem? (CP2K 
version 2.3.43 (Development Version)). if there is a workaround perhaps I 
can use it on my own job, as 1 core is a little difficult to use in this 
case.
many thanks in advance
Isaac
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