cc4s / cc4s

Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s

Coupled Cluster for Solids

Quick start for icc and Intel MPI library

To build the required libraries and cc4s issue the following command

make CONFIG=icc-mkl-impi extern -j 4
make CONFIG=icc-mkl-impi cc4s -j 4

These commands use the configuration specified in the ./etc/config/icc-mkl-impi.mk file.

Library dependencies

• The dependencies that are built together with cc4s for a given configuration are built by issuing the command

  make CONFIG=<config> extern
  

  where <config> is the name of the configuration used.
• by default the configuration gcc is used.

Features

Different features of the code can be controlled by the config.mk file in the root directory.

For instance, if you want the library atrip to be built, using the icc-mkl-impi configuration, you can write in your config.mk file the following

CONFIG = icc-mkl-impi

and you can simply build by doing

make extern -j4
make cc4s -j4

Note that you can use the silent mode of the Makefile by issuing the make commands with the silent flag -s, i.e.,

make -s cc4s -j 4

or if you want to activate always the silent mode you can write in your config.mk file

.SILENT: cc4s

Building

• check gcc version. Need at least gcc 4.7.2 (As tested, gcc 4.6 does not work).
• write or edit a config.<config> file for your build environment.
• the configuration files given in etc/config/ contain predifined retail environments for gnu- and intel-compiler, respectively, using full optimization and without debugging info.
• for the gcc configuration the following additional libraries are required
  • OpenBLAS
• make sure, the above library dependencies are built for your configuration
• run make -j 8 [CONFIG=<config] to build for the desired environment, by default for gcc. The -j option issues a parallel make on 8 processes.
• run make install [CONFIG=<config>] to copy the executable to the specified target directory. The default is ~/bin/cc4s/<config>.
• the intermediate build files for each build environment can be found in the directory build/<config>/.

Running

• a cc4s operation file, e.g. mp2.yaml, can be run with

  ~/bin/cc4s/gcc/Cc4s -i mp2.yaml
  

Testing

Running tests

• Run the main Makefile with

  make test CONFIG=gcc
  

• this issues all tests of the given type for local build binary of the given build environment.

Writing tests

TODO

Update dependencies

If any of the dependencies are updated by their respective maintainer, you can incorporate the latest version into cc4s. Note that this may lead to incompatabilities and it must therefore be done with good care.

• if you intent to update the master, create a branch from the master. In case anything goes wrong the damage is controlled
• update the dependency at the top level of the cc4s directory structure: by editing the Cc4s.mk file and replacing the commit hash by the new commit hash in the dependency's repository.
• build the dependency for all configurations supported as described above.
• build cc4s for all configurations supported
• run the cc4s essental tests for all configurations supported
• fix all bugs that emerged from advancing to the new version in cc4s or let them be fixed in the modules.

If all tests pass, cc4s may be advanced to the new dependency's versions by

git commit -m "Update dependency to version {...}"

• if you want to advance the master branch, merge your branch into it.

Note that you may commit changes to the your branch even if things do not work. However, each commit will be visible in the history.

Additional dependencies

The code has some dormant dependencies like ScaLaPack that might be turneed on in the future for applications. These dependencies are controled with a preprocesor variable HAVE_<NAME-OF-THE-DEPENDENCY>. For instance, in the case of ScaLaPack we have HAVE_SCALAPACK. If you want to activate this feature, put in your makefile configuration file

CXXFLAGS += -DHAVE_SCALAPACK

In order to figure out all features just run the following command

grep -h -E -r -o "HAVE_[^ )]*" src/  | sort -u

Note: If you want to use scalapack with mkl, you should set the following flags

LDFLAGS += -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64