dftbplus / dftbplus

DFTB+ general package for performing fast atomistic simulations
http://www.dftbplus.org
Other
330 stars 164 forks source link

CMake Fails with Fortran compilers #555

Closed inseonglee closed 4 years ago

inseonglee commented 4 years ago

Hello, developers.

I currently tested with bhourahine:reksRefactorUpdate for the REKS code.

For cmake process, following two errors occur.

  1. DFTB+ building system does not read relative path for toolchain file. For example, it does not read "cmake -DTOOLCHAIN_FILE=../intel.cmake ..". It can read "cmake -DTOOLCHAIN_FILE=/home/......../dftbplus/intel.cmake ..".

  2. With intel.cmake configuration, "Could NOT find OpenMP_Fortran" error occurs. In current examples for cmake configuration such as intel.cmake, there are no flags for openmp-related variables. Should I add these variables such as OpenMP_Fortran_FLAGS or OpenMP_Fortran_LIB_NAMES?

Please let me know about the solution..

Best Regards, In Seong Lee.

bhourahine commented 4 years ago

Hello Lee,

the recent changes in cmake in the main repository means that

env FC=ifort CC=icc cmake ..

should work.

Regards

Ben

On 19/07/2020 05:46, inseonglee wrote:

Hello, developers.

I currently tested with bhourahine:reksRefactorUpdate for the REKS code.

For cmake process, following two errors occur.

1.

DFTB+ building system does not read relative path for toolchain
file. For example, it does not read "cmake
-DTOOLCHAIN_FILE=../intel.cmake ..". It can read "cmake
-DTOOLCHAIN_FILE=/home/......../dftbplus/intel.cmake ..".

2.

With intel.cmake configuration, "Could NOT find OpenMP_Fortran"
error occurs.
In current examples for cmake configuration such as intel.cmake,
there are no flags for openmp-related variables.
Should I add these variables such as OpenMP_Fortran_FLAGS or
OpenMP_Fortran_LIB_NAMES?

Please let me know about the solution..

Best Regards, In Seong Lee.

— You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fdftbplus%2Fdftbplus%2Fissues%2F555&data=02%7C01%7Cbenjamin.hourahine%40strath.ac.uk%7Cb13342aab43a43b9129208d82b9ea666%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C637307307680723483&sdata=aXvSwpLWFmCFzgezdRVT7B3HQlwJiOfalewadXjH3ik%3D&reserved=0, or unsubscribe https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fnotifications%2Funsubscribe-auth%2FACKD6IZ6G2AWHSVT6BCOCVDR4J3A3ANCNFSM4PA2NI5Q&data=02%7C01%7Cbenjamin.hourahine%40strath.ac.uk%7Cb13342aab43a43b9129208d82b9ea666%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C637307307680733477&sdata=w%2FN4dWvXiILEk7O6%2FLlHT%2BnqTlLBBuhDOu3jQJtY7yk%3D&reserved=0.

-- Dr. B. Hourahine, Senior lecturer SUPA, Department of Physics, University of Strathclyde, John Anderson Building, 107 Rottenrow, Glasgow G4 0NG, UK.
+44 141 548 2325, benjamin.hourahine@strath.ac.uk

The Department is a partner in SUPA, the Scottish Universities Physics Alliance

The University of Strathclyde is a charitable body, registered in Scotland, number SC015263

inseonglee commented 4 years ago

@bhourahine Thanks, The command "env FC=ifort CC=icc cmake -DTOOLCHAIN=intel .." works normally. I will close this issue.