Re: [AMBER] building openMP cpptraj with intel compiler

From: Vlad Cojocaru <vlad.cojocaru.mpi-muenster.mpg.de>
Date: Tue, 12 Nov 2019 19:13:26 +0100

Hi Dan,

The $CXX is not defined .... Below is the output of icpc -v

Best
Vlad


icpc version 19.0.4.243 (gcc version 4.8.0 compatibility)
/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../../x86_64-suse-linux/bin/ld
/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../../lib64/crt1.o
/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../../lib64/crti.o
/usr/lib64/gcc/x86_64-suse-linux/4.8/crtbegin.o --eh-frame-hdr
--build-id -dynamic-linker /lib64/ld-linux-x86-64.so.2 -m elf_x86_64 -o
a.out
-L/cobra/u/system/soft/SLE_12_SP4/packages/x86_64/intel_parallel_studio/2019.4/compilers_and_libraries_2019.4.243/linux/compiler/lib/intel64_lin
-L/usr/lib64/gcc/x86_64-suse-linux/4.8/
-L/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../../lib64
-L/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../../lib64/
-L/lib/../lib64 -L/lib/../lib64/ -L/usr/lib/../lib64
-L/usr/lib/../lib64/
-L/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../../x86_64-suse-linux/lib/
-L/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../ -L/lib64 -L/lib/
-L/usr/lib64 -L/usr/lib
-rpath=/mpcdf/soft/SLE_12_SP4/packages/x86_64/intel_parallel_studio/2019.4/compilers_and_libraries/linux/lib/intel64
-Bdynamic -Bstatic -limf -lsvml -lirng -Bdynamic -lstdc++ -lm -Bstatic
-lipgo -ldecimal --as-needed -Bdynamic -lcilkrts --no-as-needed -lstdc++
-lgcc -lgcc_s -Bstatic -lirc -lsvml -Bdynamic -lc -lgcc -lgcc_s -Bstatic
-lirc_s -Bdynamic -ldl -lc /usr/lib64/gcc/x86_64-suse-linux/4.8/crtend.o
/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../../lib64/crtn.o
/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../../x86_64-suse-linux/bin/ld:
/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../../lib64/crt1.o: in
function `_start':
/home/abuild/rpmbuild/BUILD/glibc-2.22/csu/../sysdeps/x86_64/start.S:114:
undefined reference to `main'


On 11/8/19 2:13 PM, Vlad Cojocaru wrote:
> Dear all,
>
> Building the openmp version of amber executables with the intel 2019
> compiler fails with the error below:
> The Amber configure script does not accept the "-qopenmp" flag ...
>
> I noticed that the config.h in $AMBERHOME already uses this flag so what
> I tried fix this by manually changing the config.h headers in the
> relevant src directories but even after changing I still get the same
> error (for icc) ....So, probably I need to change more than I identified ..
>
> Can anyone advise me how to fix this ?
>
> Best,
> Vlad
>
> icpc: command line error: option '-openmp' is not supported. Please use
> the replacement option '-qopenmp'
> make[4]: *** [SpaceGroup.o] Error 1
> make[4]: *** Waiting for unfinished jobs....
> icpc: command line error: option '-openmp' is not supported. Please use
> the replacement option '-qopenmp'
> icpc: command line error: option '-openmp' is not supported. Please use
> the replacement option '-qopenmp'
> make[4]: *** [ActionFrameCounter.o] Error 1
> make[4]: *** [Action_Align.o] Error 1
> icpc: command line error: option '-openmp' is not supported. Please use
> the replacement option '-qopenmp'
> icpc: command line error: option '-openmp' is not supported. Please use
> the replacement option '-qopenmp'
> make[4]: *** [ActionList.o] Error 1
> make[4]: *** [Action_Angle.o] Error 1
> icpc: command line error: option '-openmp' is not supported. Please use
> the replacement option '-qopenmp'
> icpc: command line error: option '-openmp' is not supported. Please use
> the replacement option '-qopenmp'
> make[4]: *** [Action_AtomicCorr.o] Error 1
> make[4]: *** [Action.o] Error 1
> icpc: command line error: option '-openmp' is not supported. Please use
> the replacement option '-qopenmp'
> make[4]: *** [Action_AtomicFluct.o] Error 1
> icpc: command line error: option '-openmp' is not supported. Please use
> the replacement option '-qopenmp'
> make[4]: *** [Action_AutoImage.o] Error 1
> icpc: command line error: option '-openmp' is not supported. Please use
> the replacement option '-qopenmp'
> icpc: command line error: option '-openmp' is not supported. Please use
> the replacement option '-qopenmp'
> make[4]: *** [Action_AtomMap.o] Error 1
> make[4]: *** [Action_Center.o] Error 1
> icpc: command line error: option '-openmp' is not supported. Please use
> the replacement option '-qopenmp'
> icpc: command line error: option '-openmp' is not supported. Please use
> the replacement option '-qopenmp'
> make[4]: *** [Action_Box.o] Error 1
> icpc: command line error: option '-openmp' is not supported. Please use
> the replacement option '-qopenmp'
> make[4]: *** [Action_Bounds.o] Error 1
> make[4]: *** [Action_Channel.o] Error 1
> icpc: command line error: option '-openmp' is not supported. Please use
> the replacement option '-qopenmp'
> make[4]: *** [Action_AreaPerMol.o] Error 1
> icpc: command line error: option '-openmp' is not supported. Please use
> the replacement option '-qopenmp'
> make[4]: *** [Action_Average.o] Error 1
> make[3]: *** [install] Error 2
> make[2]: *** [build_cpptraj] Error 2
> make[1]: *** [openmp] Error 2
> make: *** [install] Error 2
>

-- 
Vlad Cojocaru, PD (Habil.), Ph.D.
-----------------------------------------------
Project Group Leader
Department of Cell and Developmental Biology
Max Planck Institute for Molecular Biomedicine
Röntgenstrasse 20, 48149 Münster, Germany
-----------------------------------------------
Tel: +49-251-70365-324; Fax: +49-251-70365-399
Email: vlad.cojocaru[at]mpi-muenster.mpg.de
http://www.mpi-muenster.mpg.de/43241/cojocaru
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Received on Tue Nov 12 2019 - 10:30:03 PST
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