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2.3 Building MOLCAS

When the configuration step (section [*]) is completed successfully, you can build MOLCAS. This is simply done by typing make in the MOLCAS root directory. It is recommended that you save the output from make in a log file for tracing of potential problems.

make > make.log 2>&1

After MOLCAS has been built correctly, you should absolutely run a basic verification to ensure that the installation is sane. See the next section [*] for details on verification.


2.3.1 Verifying the MOLCAS installation

After a successful build of MOLCAS you should verify that the various modules run correctly. Directory Test/ contains various subdirectories with test inputs for MOLCAS. Use the command molcas verify [parameters] to start verification. Running this command without parameters will check the main modules and features of MOLCAS and we recommend this default for verifying the installation. You can also specify a keyword as argument that translates into a sequence of test jobs, or you can specify a list of test jobs yourself. The script has extended documentation, just run molcas verify -help.

To generate a report after performance tests you should execute a command molcas timing. The report is then located in the file test/timing/user.timing. The results of benchmark tests for some machines are collected on our webpage
http://www.molcas.org/benchmark.htmlAt the completion of the test suite a log of the results is generated in the file Test/results. If installation was performed by another user (e.g. root), you can redefine the location of output files by adding the flag -path PATH. Each test job is signaled as either ok of failed. If there are any failed jobs, the outputs are saved in Test/Failed_Tests. Each test job tests for a resulting checksum for the modules tested. This checksum is typically the energy for a wavefunction program such as RASSCF, whereas other types of codes use other checksums.

The checksums will not match exactly with our reference values since different machines use different arithmetics. We have tried to make the acceptable tolerances as small as possible and at the same time make all tests pass successfully. It might be the case that your particular platform will produce one or more results that are just outside our tolerances, and in such a case the test is most likely ok.


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Next: 2.4 GUI and documentation Up: 2. Installation Previous: 2.2 Configuring MOLCAS