[gmx-developers] compiling GROMACS and SCALASCA

[jing liang]

Hi,

I am trying to compile GROMACS along with SCALASCA. I compile
C programs with scalasca using the command:

 /software/bin/scalasca -instrument /software/intel/icc program.c

Following that idea, I tried to use the CC/C++ environmental variables as
follows:
 -DCMAKE_C_COMPILER=/software/bin/scalasca -instrument /software/intel/icc
-DCMAKE_CXX_COMPILER=/software/bin/scalasca -instrument
/software/intel/icpc

However, it seems that cmake interprets that the compiler is
just /software/bin/scalasca and not the entire line:
/software/bin/scalasca -instrument /software/intel/icc  (the same happens
with c++)

or maybe the line is too long.

Do you know if this is the proper way to install GROMACS with SCALASCA
enabled? Or maybe there is something better?

Any suggestion on how to include SCALASCA path into the compiler path?

Here is the complete instruction I am using together with the output.
The GROMACS version I am trying is 5.0.

Note:  without the SCALASCA path, both icc and icpc compilers are well
recognized by cmake and I am able to install GROMACS.

-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

cmake -D CMAKE_INSTALL_PREFIX=${INSTALL_PATH}
-DCMAKE_C_COMPILER=/software/bin/scalasca -instrument /software/intel/icc \
-DCMAKE_CXX_COMPILER=/software/bin/scalasca -instrument
/software/intel/icpc  \
-D Boost_INCLUDE_DIR=/software/build03/include -D GMX_FFT_LIBRARY=mkl -D
MKL_INCLUDE_DIR=${MKL}/include \
 -D MKL_LIBRARIES=${MKL}/lib/intel64/libmkl_rt.so -D
REGRESSIONTEST_PATH=${REGTS} \
 -D REGRESSIONTEST_DOWNLOAD=OFF ${GMX}
-- The C compiler identification is unknown
-- The CXX compiler identification is unknown
-- Check for working C compiler: /software/bin/scalasca
-- Check for working C compiler: /software/bin/scalasca -- broken
CMake Error at /software/CMakeTestCCompiler.cmake:61 (message):
  The C compiler
  "/software/bin/scalasca" is not able
  to compile a simple test program.

  It fails with the following output:

   Change Dir: /home/jliang/BUILD_TEST/CMakeFiles/CMakeTmp



  Run Build Command:/usr/bin/gmake "cmTryCompileExec1997940207/fast"

  /usr/bin/gmake -f CMakeFiles/cmTryCompileExec1997940207.dir/build.make
  CMakeFiles/cmTryCompileExec1997940207.dir/build

  gmake[1]: Entering directory
  `/home/jliang/BUILD_TEST/CMakeFiles/CMakeTmp'

  /software/bin/cmake -E cmake_progress_report
  /home/jliang/BUILD_TEST/CMakeFiles/CMakeTmp/CMakeFiles 1

  Building C object
  CMakeFiles/cmTryCompileExec1997940207.dir/testCCompiler.c.o

  /software/bin/scalasca -o
  CMakeFiles/cmTryCompileExec1997940207.dir/testCCompiler.c.o -c
  /home/jliang/BUILD_TEST/CMakeFiles/CMakeTmp/testCCompiler.c

  Unexpected argument: -o

  Scalasca 2.1

  Toolset for scalable performance analysis of large-scale parallel
  applications

  usage: scalasca [OPTION]...  ACTION <argument>...

      1. prepare application objects and executable for measurement:
         scalasca -instrument <compile-or-link-command> # skin (using
scorep)
      2. run application under control of measurement system:
         scalasca -analyze <application-launch-command> # scan
      3. interactively explore measurement analysis report:
         scalasca -examine <experiment-archive|report>  # square



  Options:

     -c, --show-config  show configuration summary and exit
     -h, --help         show this help and exit
     -n, --dry-run      show actions without taking them
         --quickref     show quick reference guide and exit
     -v, --verbose      enable verbose commentary
     -V, --version      show version information and exit



  gmake[1]: ***
[CMakeFiles/cmTryCompileExec1997940207.dir/testCCompiler.c.o]
  Error 1

  gmake[1]: Leaving directory
  `/home/jliang/BUILD_TEST/CMakeFiles/CMakeTmp'

  gmake: *** [cmTryCompileExec1997940207/fast] Error 2





  CMake will not be able to correctly generate this project.
Call Stack (most recent call first):
  CMakeLists.txt:45 (project)


-- Configuring incomplete, errors occurred!
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