single-point scf enery calculation

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will

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Oct 31, 2021, 11:42:52 AM10/31/21

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Deal all

Recently I've installed NwChem 7.0.2，but when I do the example test—— the single point SCF energy of H2O，a problem encountered at the end of the output as "0:0:ga_diag_std_seq: dsyev failed:: 0……" could it be a compile problem? the input and out files are attached. Thanks for your help.

output

input.nw

Edoardo Aprà

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Oct 31, 2021, 2:39:53 PM10/31/21

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Yes, it likely to be an installation problem in the settings for the linear algebra libraries

Please have a look at the section of the installation instructions dealing with the integer arguments https://nwchemgit.github.io/Compiling-NWChem.html#how-to-deal-with-integer-size-of-linear-algebra-libraries

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jeff.science

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Nov 1, 2021, 3:03:45 AM11/1/21

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This is either the result of using USE_64TO32=y incorrectly or linking an LP64 BLAS/LAPACK library with NWChem, which is ILP64 by default.

The essential environment variables to debug are BLASOPT / BLAS_LIB / LAPACK_LIB. The quick fix, which is not great for performance, is to set USE_INTERNALBLAS=y.