Author Topic: not enough space to allocate vblock in gmreso in memory manage  (Read 3552 times)

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Offline fanjiaping

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           when i calculated the two probe sysstem(al-C60-al) in linux, it was failure and appeared that not enough spaceto allocate vblock in gmres0 in memory-manage .asked for 95127792 bytes. perhaps a smaller problem should be run .
       what can I do for soving this problem?
                                thank you very much !

Offline Anders Blom

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Reducing the memory in some sense always sacrifices accuracy, but of course if you are already using too high settings (e.g. too many k-points) you can still reduce the memory without getting worse results. Or, if you are putting several MPI processes on one machine, then don't; make sure each node only has one MPI process. In general, the memory usage is controlled by the number of atoms, the size of the basis set, the number of k-points, and the mesh cut-off. Reducing any of these reduces the memory usage. Otherwise, you just need to find a machine with more memory to run on :)