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

[Bensen Hsu]

Hi Tiziano,

I've checked, gfortran is the latest version, but it still doesn't work.

I followed the instructions from 2 places:
https://www.cp2k.org/howto:compile_on_mac
https://www.cp2k.org/exercises:2018_uzh_acpc2:installation

I'm wondering if the instructions are out of date. Since they all ask me to 
use the cp2k-2.6.2 version. Should I adjust my gfortran to the 
corresponding version?

Best,
Bensen

On Monday, 25 January 2021 at 21:32:18 UTC+8 tiz... at chem.uzh.ch wrote:

> 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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> > >
> > 
> https://groups.google.com/d/msgid/cp2k/6e8b1eb9-f53b-4c4b-b8cc-91b7a602f65fn%40googlegroups.com
> > <
> https://groups.google.com/d/msgid/cp2k/6e8b1eb9-f53b-4c4b-b8cc-91b7a602f65fn%40googlegroups.com
> >
> > 
> > >
> > <
> https://groups.google.com/d/msgid/cp2k/6e8b1eb9-f53b-4c4b-b8cc-91b7a602f65fn%40googlegroups.com
> > <
> https://groups.google.com/d/msgid/cp2k/6e8b1eb9-f53b-4c4b-b8cc-91b7a602f65fn%40googlegroups.com
> >>
> > 
> > >
> > > >
> > >
> > <
> https://groups.google.com/d/msgid/cp2k/6e8b1eb9-f53b-4c4b-b8cc-91b7a602f65fn%40googlegroups.com?utm_medium=email&utm_source=footer
> > <
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> >
> > 
> > >
> > <
> https://groups.google.com/d/msgid/cp2k/6e8b1eb9-f53b-4c4b-b8cc-91b7a602f65fn%40googlegroups.com?utm_medium=email&utm_source=footer
> > <
> https://groups.google.com/d/msgid/cp2k/6e8b1eb9-f53b-4c4b-b8cc-91b7a602f65fn%40googlegroups.com?utm_medium=email&utm_source=footer
> >>>.
> > 
> > >
> > >
> > > --
> > > 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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> > 
> https://groups.google.com/d/msgid/cp2k/2345baa8-5a0f-448c-909a-ce21b615670en%40googlegroups.com
> > <
> https://groups.google.com/d/msgid/cp2k/2345baa8-5a0f-448c-909a-ce21b615670en%40googlegroups.com
> >
> > 
> > >
> > <
> https://groups.google.com/d/msgid/cp2k/2345baa8-5a0f-448c-909a-ce21b615670en%40googlegroups.com?utm_medium=email&utm_source=footer
> > <
> https://groups.google.com/d/msgid/cp2k/2345baa8-5a0f-448c-909a-ce21b615670en%40googlegroups.com?utm_medium=email&utm_source=footer
> >>.
> > 
> > 
> > -- 
> > 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
> > 
> > -- 
> > You received this message because you are subscribed to the Google 
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> > To view this discussion on the web visit 
> > 
> https://groups.google.com/d/msgid/cp2k/41441b01-f7fb-414a-9dbd-87cb81c99a14n%40googlegroups.com 
> > <
> https://groups.google.com/d/msgid/cp2k/41441b01-f7fb-414a-9dbd-87cb81c99a14n%40googlegroups.com?utm_medium=email&utm_source=footer
> >.
>
> -- 
> Tiziano Müller
> University of Zurich
> Department of Chemistry
> Winterthurerstrasse 190
> CH-8057 Zürich
>
> Tel: +41 44 63 54234
> www.chem.uzh.ch
> tiz... at chem.uzh.ch
>
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