Hi,
In your make.log you can see the real error is here:
> /home/russellb/extpacks/amber/amber24_src/AmberTools/src/quick/src/modules/quick_mpi_module.f90(25): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [MPI]
> use mpi
> --------^
> compilation aborted for /home/russellb/extpacks/amber/amber24_src/AmberTools/src/quick/src/modules/quick_mpi_module.f90 (code 1)
This can sometimes happen if you try to build after switching
compilers without cleaning first. Did you run the 'clean_build' script
after compiling with a different set of compilers?
If that's not the issue, it could be an incompatibility with IntelMPI
from OneAPI 2021 that you are using. I don't know how well tested that
MPI is with Amber. Maybe try switching to OpenMPI or Mvapich if you
can?
-Dan
On Thu, Apr 17, 2025 at 10:52 AM Russell Bertrand
<bertrussell23.yahoo.in> wrote:
>
> Thank you. I am attaching the logs. I have used `make -j2 >& make.log`. I am also attaching cmake.log for reference.
>
>
> Many thanks,
> Russell
>
>
> On Thursday, April 17, 2025 at 06:12:21 PM GMT+5:30, Daniel Roe via AMBER <amber.ambermd.org> wrote:
>
>
> Hi,
>
> As far as I can see, the message related to whatever caused the build
> to fail isn't there. I'm guessing maybe you did a make with multiple
> processes (i.e. make -jX) and the actual error message is buried in
> the output before what was pasted.
>
> Try re-running the make, but this time direct all the output to a file
> that you can attach to your next email, e.g.
>
> make -j4 install > install.log 2>&1
>
> Hope this helps,
>
> -Dan
>
> On Thu, Apr 17, 2025 at 7:06 AM Russell Bertrand via AMBER
> <amber.ambermd.org> wrote:
> >
> > Hi,
> > I am trying install Amber24. In this processes I am encountering the following error message:
> > [ 50%] Building CXX object AmberTools/src/cpptraj/src/CMakeFiles/cpptraj_common_obj_mpi.dir/Structure/StructureEnum.cpp.o
> > [ 50%] Building CXX object AmberTools/src/cpptraj/src/CMakeFiles/cpptraj_common_obj_mpi.dir/Structure/StructureRoutines.cpp.o
> > [ 50%] Building CXX object AmberTools/src/cpptraj/src/CMakeFiles/cpptraj_common_obj_mpi.dir/Structure/SugarBuilder.cpp.o
> > [ 50%] Building CXX object AmberTools/src/cpptraj/src/CMakeFiles/cpptraj_common_obj_mpi.dir/Structure/Sugar.cpp.o
> > [ 50%] Building CXX object AmberTools/src/cpptraj/src/CMakeFiles/cpptraj_common_obj_mpi.dir/Structure/SugarLinkAtoms.cpp.o
> > [ 50%] Building CXX object AmberTools/src/cpptraj/src/CMakeFiles/cpptraj_common_obj_mpi.dir/Structure/SugarToken.cpp.o
> > [ 50%] Building CXX object AmberTools/src/cpptraj/src/CMakeFiles/cpptraj_common_obj_mpi.dir/Structure/Zmatrix.cpp.o
> > [ 50%] Built target cpptraj_common_obj_mpi
> > make: *** [Makefile:156: all] Error 2
> >
> >
> > My run_cmake options are as follows,
> > cmake $AMBER_PREFIX/amber24_src \
> > -DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber24 \
> > -DCOMPILER=INTELLLVM \
> > -DOPENMP=FALSE \
> > -DBUILD_GUI=TRUE \
> > -DMPI=TRUE -DCUDA=FALSE -DINSTALL_TESTS=TRUE \
> > -DMPI_C_COMPILER=/opt/intel/oneapi/mpi/2021.15/bin/mpicc \
> > -DMPI_CXX_COMPILER=/opt/intel/oneapi/mpi/2021.15/bin/mpicxx \
> > -DMPI_Fortran_COMPILER=/opt/intel/oneapi/mpi/2021.15/bin/mpif90 \
> > -DTRUST_SYSTEM_LIBS=mkl \
> > -DMKL_HOME=/opt/intel/oneapi/mkl/2025.1 \
> > -DDOWNLOAD_MINICONDA=TRUE \
> > 2>&1 | tee cmake.log
> > Could someone shed some light as to where/what I am doing wrong and how to troubleshoot and fix this?
> > Many thanks
> > Russell
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
>
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Received on Thu Apr 17 2025 - 09:00:02 PDT
