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cluster:squidward.che:nbo6 [2015/10/09 18:18] frey created |
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| - | ====== NBO6 and Gaussian '09 ====== | ||
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| - | As of 2015/10/09, a license for NBO6 was purchased for the Vlachos group. The NBO6 program can be used in a standalone (post-processing) mode, or inline with a Gaussian '09 job. The inline method uses Gaussian ''l612'' to execute an external program -- in this case, ''gaunbo6'' -- that will operate on data contained in several state files (a formatted checkpoint file, etc.) | ||
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| - | ===== Standalone ===== | ||
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| - | Setup NBO6 in your environment using VALET: | ||
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| - | <code bash> | ||
| - | $ vpkg_require nbo/6.0-gcc | ||
| - | </code> | ||
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| - | The programs ''nbo6'' and ''gennbo'' will be on your path. In standalone form, the NBO programs are linked against the ACML (AMD Core Math Library) for BLAS/LAPACK support and can function in threaded mode. For lengthy NBO jobs, making use of multiple threads within the linear algebraic manipulations could make a difference in the walltime required. An example job script for running the standalone NBO can be found on Squidward at ''/opt/Templates/nbo.qs''. | ||
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| - | ===== Inline with Gaussian '09 ===== | ||
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| - | NBO6 requires Gaussian '09 revision D01 or newer for inline mode. This version of Gaussian was installed on Squidward on 2015/10/08 in order to satisfy this dependency. | ||
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| - | In order to function properly with Gaussian, NBO6 must be built without using any external BLAS/LAPACK libraries. Thus, an alternate version, ''nbo/6.0-pgi-g09'', was built to match with the Gaussian '09 revision D01 specifications. | ||
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| - | ===== Submitting via GQueue ===== | ||
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| - | A new pe-type was added to the gqueue configuration on Squidward: ''g09d01''. This is now the default pe-type chosen when users submit jobs using gqueue. | ||
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| - | The code underlying this pe-type will check your Gaussian input file for NBO directives; if found, it will load both Gaussian and NBO6 into the job's environment. | ||
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| - | So running a Gaussian job that includes NBO6 analysis is as simple as submitting it with gqueue. | ||
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