Verification

A suite of verification calculations is provided for testing of the component installation.

Customizing the Launch Script for MPI

This package automatically detects if Ccaffeine was built with or without MPI, and configures itself accordingly. When using MPI, the $(objdir)/bin/launch-mpi script invokes mpirun for verification calculations. The automatically generated script should work for mpich installations. Those using other MPI implementations may need to edit this script. After editing the script, run make install from $(objdir) to install the script.

Note that reconfiguring will overwrite changes to this script.

Running Tests

Verification tests are run from the $(objdir)/verification/ directory using the verify perl script:

verify --help

Prints usage information.

verify --clean

Cleans up from previous execution.

verify [<np>] <calcs>

Performs (sub)set of validation calculations. Options are:

<np>

number of MPI processes (required if built with MPI)

<calcs>

calculation (sub)set:

--simple: runs energy and gradient tests, TAO/PETSc not required
--small: runs small optimization tests
--big: runs big optimization tests
--all: runs complete set of calculations

The script runs the valid calculations based on the command line options and packages which were enabled during configuration. After execution, each subdirectory in which a calculation was completed will contain a results.txt file which logs calculation results and provides differences with the reference results provided with the distribution. A summary of the test results is provided on screen and in the report.txt file.

Failures

We have learned that current-generation quantum chemistry codes are quite vulnerable to numerical issues. It is entirely possible for the "correct" results for a particular code, compiler, architecture, and number of processes to trigger a failure when compared against the reference results. Failures in the validation suite are only meant to raise awareness of possible problems and assist in assessment of result validity. The final judgement is left to the user.

Failure tolerances may be adjusted by modifying the $geom_tol, $grad_tol, and $energy_tol variables in the verify perl script.

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