Hi Tiziano,<div> </div><div>I've checked, gfortran is the latest version, but it still doesn't work.</div><div> </div><div>I followed the instructions from 2 places:</div><div>https://www.cp2k.org/howto:compile_on_mac</div><div>https://www.cp2k.org/exercises:2018_uzh_acpc2:installation</div><div> </div><div>I'm wondering if the instructions are out of date.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?</div><div> </div><div>Best,</div><div>Bensen </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, 25 January 2021 at 21:32:18 UTC+8 tiz...@chem.uzh.ch wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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 <<a href="http://gcc.gnu.org/bugs.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=http://gcc.gnu.org/bugs.html&source=gmail&ust=1611671137294000&usg=AFQjCNFct7IyItzluRDvZXDxl6TaWqa_Zw">http://gcc.gnu.org/bugs.html</a>> 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 <a href data-email-masked rel="nofollow">tiz...@chem.uzh.ch</a> 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 > <a href data-email-masked rel="nofollow">tiz...@chem.uzh.ch</a> 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. 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