TURBOMOLE Users Forum
TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: jitmukherjeechem on June 14, 2012, 05:46:36 PM
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Hi,
I am facing a problem when running turbomol in cluster. I am running a geometry optimisation job of a system with 215 atoms with ridft in the cluster. But, cluster has only 5 gb memory left. As the run is going on, the size of the files are increasing. I think, It is mainly due to the diff-densmat,diff-dft-density,diff-dft-oper,diff-fockmat,diis-errvec and diis-oldfock files....... can I delete some files without hampering the run? or how can I handle the problem? PLease give me your opinion and suggestions as quick as possible.
thanking you,
regards,
jit mukherjee