error

Clicked A Few Times	10:32:08 AM PDT - Wed, Sep 18th 2013 HI users, I am running single SCF calculations, 48 atoms got optimized fine. when i did with 72 atoms, its giving following error. 0:0:diis_driver: error creating ga:: -1 (rank:0 hostname:node31 pid:29821):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/armci.c:ARMCI_Error():208 cond:0 Last System Error Message from Task 0:: Numerical result out of range application called MPI_Abort(comm=0x84000001, -1) - process 0 RAM is 54GB, I am using direct in SCF calculation. Can anyone help me Thanks Karteek

Forum Vet	11:01:28 AM PDT - Wed, Sep 18th 2013 Karteek The most likely fix is to increase the amount of global memory in your input file http://nwchemgit.github.io/index.php/Release62:Top-level#MEMORY or as, alternative, decrease the number of matrices diis stores. The default number of matrices is 10 and you might want to decrease it to 4. dft convergence diis 4 end http://nwchemgit.github.io/index.php/Release62:Density_Functional_Theory_for_Molecules#CONVE... Cheers, Edo

Clicked A Few Times	12:05:49 PM PDT - Wed, Sep 18th 2013 Thanks edo, second solution, wont it effect the performance, if so, by how much approx? for the first one, what should be more efficient amount of memory, if RAM is 50 GB. syntax for specifying 10 GB, memory 10240 mb, Is this correct? Thanks Karteek

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