QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jerry on August 8, 2011, 14:07

Title: error when calculate twoprobe system
Post by: jerry on August 8, 2011, 14:07

Dear,
    When I tried to calculate the transmission and DOS for a two probe system, an error occured. The following is the clue: terminate called after throwing an instance of 'std::bad_alloc'. The OS is linux 32bit.
Can you give me some suggestion? Thanks a lot!
    Jerry

Title: Re: error when calculate twoprobe system
Post by: kstokbro on August 8, 2011, 15:16

The error message means "out of memory". Make sure you only assing 1 MPI process per physical machine when running in parallel. If you do, and still get the error, then you may have to adjust the parameters, perhaps lower the number of k-points in the z-director or otherwise reduce the memory requirement of the calculation.

Note that if you have dielectric and metallic regions, the poisson solver will be the multigrid solver which in 11.2 is very heavy in memory consumption. In the up comming release 11.8 there will be a new multigrid solver which uses less memory.

Title: Re: error when calculate twoprobe system
Post by: jerry on August 9, 2011, 03:06

Thank you very much！