Hi,
Unfortunately you're in uncharted waters here. I don't think any of
the Amber devs have access to cray compilers anymore (I know I haven't
for years). I'm pretty certain cmake was never tested with cray. You
may want to try using the old legacy 'configure' script with the
'cray' compiler target. That did work for cray compilers on Blue
Waters once upon a time, but that was a very long time ago now, and it
results in a much smaller subset of Amber being compiled (you don't
get sander for example).
Sorry I can't help more; unless one of the other devs has access to
cray compilers you may be in for a lot of trial and error.
-Dan
On Mon, Jul 27, 2020 at 6:28 PM Jakub Jalowiec <jj358817.icm.edu.pl> wrote:
>
> Dear Amber community,
> I am trying to compile AmberMD with the -mpi flag enabled on an Intel
> Haswell Cray XC40 using Cray compilers. I am using MPICH
> (cray-mpich/7.7.10). Take a look at my compilers:
>
> > jj358817.nid00392:~/MM/amber/amber/amber20_src/build> which cc
> > /opt/cray/pe/craype/2.6.1/bin/cc
> > jj358817.nid00392:~/MM/amber/amber/amber20_src/build> which CC
> > /opt/cray/pe/craype/2.6.1/bin/CC
> > jj358817.nid00392:~/MM/amber/amber/amber20_src/build> which ftn
> > /opt/cray/pe/craype/2.6.1/bin/ftn
>
> Moreover cc, CC and ftn are all MPI wrappers (i.e. I can compile MPI
> code using them just fine).
>
> The cmake flags I'm using (amber20_src/build/run_cmake) look like this
> (as far as I understand I had to pass -DMPI_C_LIBRARIES and
> -DMPI_C_INCLUDE_PATH to MPICH directories so cc, CC and ftn are properly
> recognised as MPI wrappers):
>
> > cmake $AMBER_PREFIX/amber20_src \
> > -DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber20 \
> > -DCOMPILER=CRAY \
> > -DMPI=TRUE -DCUDA=FALSE -DINSTALL_TESTS=TRUE
> > -DMPI_C_LIBRARIES=/opt/cray/pe/mpt/7.7.10/gni/mpich-crayclang/9.0/lib/
> > -DMPI_C_INCLUDE_PATH=/opt/cray/pe/mpt/7.7.10/gni/mpich-crayclang/9.0/include/
> > \
> > -DDOWNLOAD_MINICONDA=TRUE -DMINICONDA_USE_PY3=TRUE
> > -DCMAKE_VERBOSE_MAKEFILE=TRUE \
> > 2>&1 | tee cmake.log
>
> When I do ./run_cmake in that directory I get:
> > jj358817.nid00392:~/MM/amber/amber/amber20_src/build> ./run_cmake
> > --
> > **************************************************************************
> > -- Starting configuration of Amber version 20.0.0...
> > -- CMake Version: 3.10.2
> > -- For how to use this build system, please read this wiki:
> > -- http://ambermd.org/pmwiki/pmwiki.php/Main/CMake
> > -- For a list of important CMake variables, check here:
> > -- http://ambermd.org/pmwiki/pmwiki.php/Main/CMake-Common-Options
> > --
> > **************************************************************************
> > -- Amber source not found, only building AmberTools
> > -- Cray Programming Environment 2.6.1 Fortran
> > -- Testing if stdlib.h can be included...
> > -- Testing if stdlib.h can be included... yes
> > WARNING: Target "cmTC_e0684" requests linking to directory
> > "/opt/cray/pe/mpt/7.7.10/gni/mpich-crayclang/9.0/lib/". Targets may
> > link only to libraries. CMake is dropping the item.
> > -- MPI C Compiler: /opt/cray/pe/craype/2.6.1/bin/cc
> > -- MPI CXX Compiler: /opt/cray/pe/craype/2.6.1/bin/CC
> > -- MPI Fortran Compiler: /opt/cray/pe/craype/2.6.1/bin/ftn
> > -- If these are not the correct MPI wrappers, then set
> > MPI_<language>_COMPILER to the correct wrapper and reconfigure.
> > CMake Error at cmake/LibraryTracking.cmake:174 (message):
> > Incorrect usage. At least one LIBRARY should be provided.
> > Call Stack (most recent call first):
> > cmake/MPIConfig.cmake:122 (import_libraries)
> > CMakeLists.txt:118 (include)
>
> The error message "Incorrect usage. At least one LIBRARY should be
> provided." is undescriptive. :( I tried to hunt down the cause of that
> error by myself trying to debug cmake/LibraryTracking.cmake but failed
> as I am new to CMake. I am stuck now. Can you please guide me in
> resolving that problem?
>
> Best regards,
> Jakub
>
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Received on Tue Aug 04 2020 - 07:00:03 PDT
