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MOLCAS manual:

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8.3 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

In order to speed up the build process, you can perform a parallel compilation via

make -jN build > make.log 2>&1
make install
where N - number of cores/cpus.

When MOLCAS is being compiled some compilers give a lot of warnings. These are not serious in most cases. We are working on eliminating them, but the job is not yet completely finished.

At the final step of make, a simple test verifying a general functionality of MOLCAS is executed.


8.3.1 Building GUI and documentation

Normally, there is no need to build GUI used in MOLCAS since we provide executables for most common platforms. These executables are located in xbin directory. And user should only edit xbin.cfg file to select proper executable for his platform. Alternatively, these executables can be downloaded from MOLCAS homepage.

You can download executables for GUI and the manual from MOLCAS webpage (http://www.molcas.org/).

In order to build documentation in various formats, use command make doc


8.3.2 Verifying the MOLCAS installation

After a successful build of MOLCAS you should verify that the various modules run correctly. Directory Test/ contains test inputs for MOLCAS. Use command molcas verify [parameters] to start verification. Running this command without parameters you will check main modules and features of MOLCAS and this option we recommend 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. Below are a few examples:

molcas verify -- will run the standard set of tests.
molcas verify performance -- will run performance tests. This will take a long time and is normally not recommended.

To generate a report after performance tests you should execute a command molcas timing. The report is now located in the file Test/timing/user.timing. The results of benchmark tests for some machines are collected at the location
http://www.molcas.org/benchmark.html At 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.

More information about usage of verify can be found in the Programming Guide.


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Next: 8.4 Installing and running Up: 8. Installation Previous: 8.2 Configuring MOLCAS