Convergence problems with Au cluster

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Please do NOT use the following settings that show up in your log
export FOPTIMIZE="-O3 -xSSE2,SSE3,SSSE3,SSE4.1,SSE4.2 -no-prec-div -funroll-loops -unroll-aggressive"
export COPTIMIZE="-O3 -xSSE2,SSE3,SSSE3,SSE4.1,SSE4.2 -no-prec-div -funroll-loops"
There are lost of of other safer and more effective performance optimizations that can be used in your installation,
e.g. definition of BLAS and SCALAPACK.
To sum it up, please do NOT set neither FOPTIMIZE nor COPTIMIZE since the options used in the NWChem have been validated using the NWChem QA suite, while any other value of those two values might have unexpected consequences.

Another suggestion is to stick to gcc (default) for the choice of C compiler.
Edited On 8:59:08 PM PST - Fri, Feb 3rd 2017 by Edoapra


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