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CP2K

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CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFT, MP2, RPA, GW, tight-binding (xTB, DFTB), semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classical force fields (AMBER, CHARMM, ...). CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.

CP2K is written in Fortran 2008 and can be run efficiently in parallel using a combination of multi-threading, MPI, and CUDA.

Downloading CP2K source code

To clone the current master (development version):

git clone --recursive https://github.com/cp2k/cp2k.git cp2k

Note the --recursive flag that is needed because CP2K uses git submodules.

To clone a release version vx.y:

git clone -b support/vx.y --recursive https://github.com/cp2k/cp2k.git cp2k

For more information on downloading CP2K, see Downloading CP2K. For help on git, see Git Tips & Tricks.

Install CP2K

The easiest way to build CP2K with all of its dependencies is as a Docker container.

For building CP2K from scratch see the installation instructions.

Links

  • CP2K.org for showcases of scientific work, tutorials, exercises, presentation slides, etc.
  • The manual with descriptions of all the keywords for the CP2K input file
  • The dashboard to get an overview of the currently tested architectures
  • The Google group to get help if you could not find an answer in one of the previous links
  • Acknowledgements for list of institutions and grants that help to fund the development of CP2K

Directory organization

  • arch: Collection of definitions for different architectures and compilers
  • benchmarks: Inputs for benchmarks
  • data: Simulation parameters e.g. basis sets and pseudopotentials
  • exts: Access to external libraries via GIT submodules
  • src: The source code
  • tests: Inputs for tests and regression tests
  • tools: Mixed collection of useful scripts related to cp2k

Additional directories created during build process:

  • lib: Libraries built during compilation
  • obj: Objects and other intermediate compilation-time files
  • exe: Where the executables will be located

libint-cp2k's People

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libint-cp2k's Issues

Contradictory statements for Fortran binding

When I want to download libint tarball I am directed to page:
https://github.com/cp2k/libint-cp2k/releases/tag/v2.6.0
where it is written:

libint v2.6.0 configured for use with CP2K

Note: cmake build of Fortran interface is broken in this release, please use autoconf to build this libint version.

However, on the main build page "Build instructions" I am adviced to use the wiki:
https://github.com/evaleev/libint/wiki#compiling-libint-library
where it is written:
As of version 2.6.0 the Autoconf build is deprecated; the exported libint library should be configured with CMake and built with any CMake-supported generator, e.g. Ninja and GNU Make. Only CMake-based build will be discussed.

In summary, what is this NONSENSE:

cmake build of Fortran interface is broken in this release <-> Only CMake-based build will be discussed

please use autoconf to build this libint version <-> As of version 2.6.0 the Autoconf build is deprecated;

Are you guys reading what you are writing ??

error with gcc10

Dear Cp2k/libint developers,

It seems there is a bug with gcc10 in the source of old libint.
evaleev/libint#173

The bug has been fixed in the source code of libint, but not updated with the CP2K configured tarballs yet,
Please let me know if there is a workaround for it.

Thank you very much

Best,
Geng

The section "Build instructions" is USELESS

Hello team,

I would like to point out that the section "Build instructions" points to external link : https://github.com/evaleev/libint/wiki#compiling-libint-library where only dysfunctional CMAKE is discussed: "As of version 2.6.0 the Autoconf build is deprecated; the exported libint library should be configured with CMake and built with any CMake-supported generator, e.g. Ninja and GNU Make. Only CMake-based build will be discussed."

What is important for cross-compiling on supercomputer Fugaku is using the ./configure with flags because cmake does not recognize Fujitsu CXX compiler ??
In particular, I am able to cross-compile libraries on Fugaku using this basic code:
./configure CC=mpifccpx CXX=mpiFCCpx FC=mpifrtpx LD=mpifrtpx --build=x86_64-pc-linux-gnu --host=arm-64fx-linux-gnu --target=arm-64fx-linux-gnu
Of course, I add also lines for CFLAGS, CXXFLAGS, FCFLAGS, LDFLAGS, but the main point is that I am able to specify "build", "host" and "target". With cmake, there is no way that I do the cross-compilation because the Fujitsu compiler is not recognized and there is no support.

I think that it would be great if you add to your "Build instructions" a basic outline of how to use the mantra:
./configure
make
make install

In particular, when compiling CP2K I get error with libint_wrapper
From i have found in forums online is that maybe the Fortran binding is not working. Where exactly in the above ./configure workflow I am supposed to do Fortran binding?

Compilation on Windows 10 64 bit

Dear Developers,
I'm trying to compile the library with fortran bindings using the cygwin64 toolchain.
Making make install, I got the following error:

(cd fortran && make) || exit 1
make[1]: Entering directory '/home/sgroi/apps/source/libint-v2.6.0-cp2k-lmax-4/fortran'
g++ -E -DHAVE_CONFIG_H -D__COMPILING_LIBINT2=1 -D__COMPILING_LIBINT2=1 -I../include -I..//include -I/usr/include -O3 ../include/libint2.h > ../include/libint2.h.i
python c_to_f.py ../include/libint2.h.i libint2_types_f.h Libint_t
grep '^#' ../include/libint2_types.h | grep -v '#include' > fortran_incldefs.h
FC libint_f.o
../include/libint2/util/generated/libint2_params.h:29:0:

29 | # if __has_include(<libint2_params.h>)
|
Error: missing '(' before "__has_include" operand
../include/libint2/util/generated/libint2_params.h:29:0: Error: operator "__has_include" requires a header-name
make[1]: *** [../MakeSuffixRules:12: libint_f.o] Error 1
make[1]: Leaving directory '/home/sgroi/apps/source/libint-v2.6.0-cp2k-lmax-4/fortran'
make: *** [Makefile:38: fortran] Error 1

I configured with: ./configure --with-gnu-ld --with-cxx-optflags=-O3 --with-cxx=g++ --enable-fortran=yes --with-fc=gfortran

Thanks a lot for the help.
Best regards,
Mauro Sgroi.

"make check" fails for provided Libint 2.6.0 source tarballs

I tried running "make check" after configuring with ./configure --prefix /tmp/ --enable-fortran and building with make -j 9, but I ran into problems like:

../../include/libint2/./engine.impl.h:627:3: note: suggested alternative: LIBINT2_MAX_AM_default
../../include/libint2/./engine.impl.h:627:3: error: LIBINT2_MAX_AM_default1 was not declared in this scope
   BOOST_PP_LIST_FOR_EACH_PRODUCT(
   ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

The same problem occurs with multiple tarballs (I tried libint-v2.6.0-cp2k-lmax-4.tgz and libint-v2.6.0-cp2k-lmax-7.tgz).

There's a fix for this issue that was merged via evaleev/libint#149, but this requiring re-doing the "make export"... Is there a way to run the tests with the source tarballs provided here?

If I apply the fix from evaleev/libint#149 to the original Libint 2.6.0 sources, configure as done in

libint-cp2k/Jenkinsfile

Line 55 in ef73545

def configure_libint(lmax) {
, run "make export" and then rerun the configure/make/make install cycle using the obtained source tarball, things seem to be working as expected (make check passes without problems).

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