[CP2K-user] [CP2K:14636] cp2k macOS Big Sur Installation Error

[Tiziano Müller]

Hi Bensen,

On 1/25/21 2:12 PM, Bensen Hsu wrote:
> Hi Tiziano,
> 
> Below is the entire error message: (I think the build has finished, I 
> tried it today but ended up with the same result)

No, it didn't (if it ends with "make: *** [Makefile:121: all] Error 2" 
means there was an error and the build did not finish).

There seems to be a more general problem with the compiler (`gfortran`) 
on your machine.
If you have installed gfortran with Homebrew or MacPorts, please make 
sure you have a recent version of it (update if needed). Sometimes you 
have to update/reinstall gfortran after an update of macOS or the XCode 
environment. If you have installed gcc/gfortran from somewhere else, 
please check whether they provide an updated version of it.

Best,
Tiziano

> 
> (base) Bensens-MacBook-Pro:cp2k bensenhsu$ make ARCH=Darwin-gfortran 
> VERSION=ssmp -j
> Discovering programs ...
> make -C /Users/bensenhsu/cp2k/exts/dbcsr -f .cp2k/Makefile \
>     INCLUDEMAKE=/Users/bensenhsu/cp2k/arch/Darwin-gfortran.ssmp \
>     LIBDIR=/Users/bensenhsu/cp2k/lib/Darwin-gfortran/ssmp/exts/dbcsr \
>     OBJDIR=/Users/bensenhsu/cp2k/obj/Darwin-gfortran/ssmp/exts/dbcsr \
>     ACC="" \
>     ACCFLAGS=""
> Removing stale archives for ssmp ...
> Removing stale archives ...
> Resolving dependencies for ssmp ...
> Resolving dependencies ...
> /usr/bin/env python3 
> /Users/bensenhsu/cp2k/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n 
> /Users/bensenhsu/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F 
> dbcsr_tensor_block.F90
> gfortran -c -I  -I  -fopenmp -funroll-loops -ftree-vectorize -ffree-form 
> -O2 -D__NO_STATM_ACCESS -D__ACCELERATE -D__LIBXC -D__LIBINT 
> -D__SHORT_FILE__="\"dbcsr_tensor_block.F\"" 
> -I'/Users/bensenhsu/cp2k/exts/dbcsr/src/tensors/' 
> -I'/Users/bensenhsu/cp2k/exts/dbcsr/src' dbcsr_tensor_block.F90
> Warning: Nonexistent include directory "-I"
> f951(38553,0x14ba89e00) malloc: *** error for object 0x1413a5e70: 
> pointer being freed was not allocated
> f951(38553,0x14ba89e00) malloc: *** set a breakpoint in 
> malloc_error_break to debug
> f951: internal compiler error: Abort trap: 6
> libbacktrace could not find executable to open
> Please submit a full bug report,
> with preprocessed source if appropriate.
> See <http://gcc.gnu.org/bugs.html> for instructions.
> make[4]: *** [/Users/bensenhsu/cp2k/exts/dbcsr/.cp2k/Makefile:281: 
> dbcsr_tensor_block.o] Error 1
> make[3]: *** [.cp2k/Makefile:206: libdbcsr] Error 2
> make[2]: *** [/Users/bensenhsu/cp2k/exts/Makefile.inc:16: dbcsr] Error 2
> make[2]: *** Waiting for unfinished jobs....
> make[1]: *** [/Users/bensenhsu/cp2k/Makefile:126: ssmp] Error 2
> make: *** [Makefile:121: all] Error 2
> 
> Best,
> Bensen
> 
> On Monday, 25 January 2021 at 21:02:36 UTC+8 tiz... at chem.uzh.ch wrote:
> 
>     Hi Bensen,
> 
>     On 1/23/21 4:10 PM, Bensen Hsu wrote:
>      > Hi Tiziano,
>      >
>      > Very thankful for your kind reply! I tried 'make
>     ARCH=Darwin-gfortran
>      > VERSION=ssmp -j', it worked better than before, but still ended
>     up with:
>      >
>      > make[4]: *** [/Users/bensenhsu/cp2k/exts/dbcsr/.cp2k/Makefile:281:
>      > dbcsr_tensor_block.o] Error 1
>      > make[3]: *** [.cp2k/Makefile:206: libdbcsr] Error 2
>      > make[2]: *** [/Users/bensenhsu/cp2k/exts/Makefile.inc:16: dbcsr]
>     Error 2
>      > make[1]: *** [/Users/bensenhsu/cp2k/Makefile:126: ssmp] Error 2
>      > make: *** [Makefile:121: all] Error 2
> 
>     Please attach the complete build log (especially the error message from
>     the compiler).
> 
>      > And I still didn't see the /cp2k.sopt/ in /cp2k/exe/ directory.
> 
>     That's because the build didn't finish.
> 
>      > BTW. What do you mean by "building without OpenMP (`sopt`) is
>     deprecated
>      > and an alias for running CP2K with `OMP_NUM_THREADS=1`"? I don't
>     quite
>      > understand, very sorry.
> 
>     Previously you used VERSION=sopt. "sopt", which would mean single
>     threaded.
> 
>     Best,
>     Tiziano
> 
>      >
>      > Best,
>      > Bensen
>      > On Saturday, 23 January 2021 at 21:21:19 UTC+8
>     tiz... at chem.uzh.ch wrote:
>      >
>      > Hi Bensen,
>      >
>      > the arch files for macOS has been recently renamed to
>      > Darwin-gfortran.*,
>      > so you need `make ARCH=Darwin-gfortran VERSION=ssmp -j`
>      > ... please also note that building without OpenMP (`sopt`) is
>      > deprecated
>      > and an alias for running CP2K with `OMP_NUM_THREADS=1`.
>      >
>      > Best,
>      > Tiziano
>      >
>      > On 1/23/21 8:54 AM, Bensen Hsu wrote:
>      > > Is there anyone who also uses macOS came across the below problem
>      > during
>      > > first time installation?
>      > >
>      > > (base) Bensens-MacBook-Pro:cp2k bensenhsu$ *make
>      > > ARCH=Darwin-IntelMacintosh-gfortran VERSION=sopt*
>      > > Discovering programs ...
>      > > Version sopt is now an alias for ssmp with OMP_NUM_THREADS=1.
>      > > /Users/bensenhsu/cp2k/Makefile:51:
>      > > /Users/bensenhsu/cp2k/arch/Darwin-IntelMacintosh-gfortran.ssmp:
>      > No such
>      > > file or directory
>      > > make[2]: *** No rule to make target
>      > > '/Users/bensenhsu/cp2k/arch/Darwin-IntelMacintosh-gfortran.ssmp'.
>      >  Stop.
>      > > make[1]: *** [/Users/bensenhsu/cp2k/Makefile:130: sopt] Error 2
>      > > make: *** [Makefile:121: all] Error 2
>      > >
>      > > I'm new in this field, so I would like to hear from you. Drown me
>      > with
>      > > your advice!
>      > >
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>      >
>      >
>      > --
>      > Tiziano Müller
>      > University of Zurich
>      > Department of Chemistry
>      > Winterthurerstrasse 190
>      > CH-8057 Zürich
>      >
>      > Tel: +41 44 63 54234
>      > www.chem.uzh.ch <http://www.chem.uzh.ch> <http://www.chem.uzh.ch
>     <http://www.chem.uzh.ch>>
>      > tiz... at chem.uzh.ch
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>     -- 
>     Tiziano Müller
>     University of Zurich
>     Department of Chemistry
>     Winterthurerstrasse 190
>     CH-8057 Zürich
> 
>     Tel: +41 44 63 54234
>     www.chem.uzh.ch <http://www.chem.uzh.ch>
>     tiz... at chem.uzh.ch
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-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch