[CP2K-user] [CP2K:19272] CP2K version 2023.2 compile error

Akash Mishra akash.mishra190 at gmail.com
Mon Sep 25 06:29:51 UTC 2023
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Can you upgrade the compiler like gcc at 13.1.0 and check.



On Fri, 22 Sep 2023 at 7:57 AM, Jin-Soo Kim <najujskim at gmail.com> wrote:

> Thank you for helping me, Mishra.
> However, I still got problems.
> I modified the script according to my architecture, as below:
> "spack -d install cp2k at 2023.1+elpa %gcc at 8.3.1 target=icelake ^elpa+openmp
> ^openmpi at 4.1.4 fabrics=auto"
> Then I got very, very long error message below and I dont' know what is
> the reason.
>
> -----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
> ==> [2023-09-22-11:22:05.969419] *Error*: ProcessError: Command exited
> with status 2:
>     'make' '-j16' 'ARCH=linux-centos8-icelake-gcc' 'VERSION=psmp'
>
> 7* errors* found in build log:
>      285
>  /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/openmpi-4.1.4-x2zlwc4kg7zinapxtgbumkws3nbxeqsy/bin/mpicc
> -c -O2 -funroll-loops -ftree-vectorize -std=c99 -fopenmp -D__FFTW3 -
>
> I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/fftw-3.3.10-2hpr2p625gonzgytdjctpjwbmigjofnv/include
> -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC -D__ELPA=202305 -D__LIB
>             XSMM
> /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/src/pw/fpga/fft_fpga.c
>      286
>  /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/openmpi-4.1.4-x2zlwc4kg7zinapxtgbumkws3nbxeqsy/bin/mpicc
> -c -O2 -funroll-loops -ftree-vectorize -std=c99 -fopenmp -D__FFTW3 -
>
> I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/fftw-3.3.10-2hpr2p625gonzgytdjctpjwbmigjofnv/include
> -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC -D__ELPA=202305 -D__LIB
>             XSMM
> /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/src/pw/fpga/opencl_utils.c
>      287
>  /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/openmpi-4.1.4-x2zlwc4kg7zinapxtgbumkws3nbxeqsy/bin/mpicc
> -c -O2 -funroll-loops -ftree-vectorize -std=c99 -fopenmp -D__FFTW3 -
>
> I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/fftw-3.3.10-2hpr2p625gonzgytdjctpjwbmigjofnv/include
> -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC -D__ELPA=202305 -D__LIB
>             XSMM
> /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/src/grid/grid_unittest.c
>      288
>  /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/tools/build_utils/fypp
> -n /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jl
>             r5tzdtflpir7b4/spack-src/src/motion/dumpdcd.F dumpdcd.F90
>      289
>  /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/tools/build_utils/fypp
> -n /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jl
>             r5tzdtflpir7b4/spack-src/src/xc/xc_input_constants.F
> xc_input_constants.F90
>      290    echo git:b888bd8 >
> "/tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/obj/git-ref.tmp"
>  * >> 291    cmp:
> /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/obj/git-ref:
> No such file or directory*
>      292
>  /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/tools/build_utils/fypp
> -n /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jl
>             r5tzdtflpir7b4/spack-src/src/shg_int/constants_operator.F
> constants_operator.F90
>      293
>  /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/tools/build_utils/fypp
> -n /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jl
>             r5tzdtflpir7b4/spack-src/src/pilaenv_hack.F pilaenv_hack.F90
>      294
>  /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/openmpi-4.1.4-x2zlwc4kg7zinapxtgbumkws3nbxeqsy/bin/mpicc
> -c -O2 -funroll-loops -ftree-vectorize -std=c99 -fopenmp -D__FFTW3 -
>
> I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/fftw-3.3.10-2hpr2p625gonzgytdjctpjwbmigjofnv/include
> -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC -D__ELPA=202305 -D__LIB
>             XSMM
> /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/src/sockets.c
>      295
>  /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/openmpi-4.1.4-x2zlwc4kg7zinapxtgbumkws3nbxeqsy/bin/mpic++
> -c -O2 -funroll-loops -ftree-vectorize -fopenmp -std=c++14 -D__FFTW
>             3
> -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/fftw-3.3.10-2hpr2p625gonzgytdjctpjwbmigjofnv/include
> -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC -D__ELPA=202305 -D__
>             LIBXSMM
> /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/src/torch_c_api.cpp
>      296
>  /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/tools/build_utils/fypp
> -n /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jl
>             r5tzdtflpir7b4/spack-src/src/motion/xyz2dcd.F xyz2dcd.F90
>      297
>  /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/openmpi-4.1.4-x2zlwc4kg7zinapxtgbumkws3nbxeqsy/bin/mpif90
> -c -O2 -funroll-loops -ftree-vectorize -ffree-form -ffree-line-leng
>             th-none -ggdb -fopenmp
> -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libint-2.6.0-shapdij3gtg76l247st25r52d6bc5z3a/include
> -I/home/jinsookim/spack/opt/spack/linux-centos
>
> 8-icelake/gcc-8.3.1/libint-2.6.0-shapdij3gtg76l247st25r52d6bc5z3a/include/libint2
> -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/boost-1.83.0-54x73sz6kfsr3v5nbj6toxhd7kpn
>             2ca2/include
> -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxc-6.2.2-s6ohccoi6hfgttsr2gz33cvvnginqb26/include
> -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/g
>
> cc-8.3.1/elpa-2023.05.001-5y43sykgnczw5witjkbugfvssy2zspyl/include/elpa_openmp-2023.05.001/modules
> -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/elpa-2023.05.001-5y43syk
>             gnczw5witjkbugfvssy2zspyl/include/elpa_openmp-2023.05.001/elpa
> -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxsmm-1.17-ism3t6ngf365gk5vs7wc5wmcdml2jfoc/include
> -D__FF
>             TW3
> -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/fftw-3.3.10-2hpr2p625gonzgytdjctpjwbmigjofnv/include
> -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC -D__ELPA=202305 -D
>             __LIBXSMM -D__COMPILE_ARCH="\"linux-centos8-icelake-gcc\""
> -D__COMPILE_DATE="\"Fri Sep 22 11:21:07 KST 2023\""
> -D__COMPILE_HOST="\"master\"" -D__COMPILE_REVISION="\"git:b888bd8\""
> -D__DATA_
>
> DIR="\"/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/share/data\""
> -D__SHORT_FILE__="\"motion/dumpdcd.F\"" -I'/tmp/jinsookim/s
>
> pack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/src/motion/'
> -I'/tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/o
>             bj/linux-centos8-icelake-gcc/psmp/exts/dbcsr' dumpdcd.F90
>
>      ...
>
>      827    /usr/bin/ld:
> /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxsmm-1.17-ism3t6ngf365gk5vs7wc5wmcdml2jfoc/lib/libxsmmf.a(libxsmm-mod.o):
> unable to initialize decompress sta
>             tus for section .debug_info
>      828    /usr/bin/ld:
> /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxsmm-1.17-ism3t6ngf365gk5vs7wc5wmcdml2jfoc/lib/libxsmmf.a(libxsmm-mod.o):
> unable to initialize decompress sta
>             tus for section .debug_info
>      829    /usr/bin/ld:
> /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxsmm-1.17-ism3t6ngf365gk5vs7wc5wmcdml2jfoc/lib/libxsmm.a(libxsmm_main.o):
> unable to initialize decompress sta
>             tus for section .debug_info
>      830    /usr/bin/ld:
> /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxsmm-1.17-ism3t6ngf365gk5vs7wc5wmcdml2jfoc/lib/libxsmm.a(libxsmm_main.o):
> unable to initialize decompress sta
>             tus for section .debug_info
>      831    /usr/bin/ld:
> /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxsmm-1.17-ism3t6ngf365gk5vs7wc5wmcdml2jfoc/lib/libxsmm.a(libxsmm_main.o):
> unable to initialize decompress sta
>             tus for section .debug_info
>      832    /usr/bin/ld:
> /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxsmm-1.17-ism3t6ngf365gk5vs7wc5wmcdml2jfoc/lib/libxsmm.a(libxsmm_main.o):
> unable to initialize decompress sta
>             tus for section .debug_info
>
>
>
> *>> 833
>  /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxsmm-1.17-ism3t6ngf365gk5vs7wc5wmcdml2jfoc/lib/libxsmm.a:
> error adding symbols: File format not recognized  >> 834    collect2:
> error: ld returned 1 exit status  >> 835    make[3]: ***
> [/tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/obj/linux-centos8-icelake-gcc/psmp/all.dep:156:
> /tmp/jinsookim/spack-stage/spack-
> stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/exe/linux-centos8-icelake-gcc/graph.psmp]
> Error 1*
>      836    make[3]: *** Waiting for unfinished jobs....
>      837
>  /home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/openmpi-4.1.4-x2zlwc4kg7zinapxtgbumkws3nbxeqsy/bin/mpif90
> -c -O2 -funroll-loops -ftree-vectorize -ffree-form -ffree-line-leng
>             th-none -ggdb -fopenmp
> -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libint-2.6.0-shapdij3gtg76l247st25r52d6bc5z3a/include
> -I/home/jinsookim/spack/opt/spack/linux-centos
>
> 8-icelake/gcc-8.3.1/libint-2.6.0-shapdij3gtg76l247st25r52d6bc5z3a/include/libint2
> -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/boost-1.83.0-54x73sz6kfsr3v5nbj6toxhd7kpn
>             2ca2/include
> -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxc-6.2.2-s6ohccoi6hfgttsr2gz33cvvnginqb26/include
> -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/g
>
> cc-8.3.1/elpa-2023.05.001-5y43sykgnczw5witjkbugfvssy2zspyl/include/elpa_openmp-2023.05.001/modules
> -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/elpa-2023.05.001-5y43syk
>             gnczw5witjkbugfvssy2zspyl/include/elpa_openmp-2023.05.001/elpa
> -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/libxsmm-1.17-ism3t6ngf365gk5vs7wc5wmcdml2jfoc/include
> -D__FF
>             TW3
> -I/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/fftw-3.3.10-2hpr2p625gonzgytdjctpjwbmigjofnv/include
> -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC -D__ELPA=202305 -D
>             __LIBXSMM -D__COMPILE_ARCH="\"linux-centos8-icelake-gcc\""
> -D__COMPILE_DATE="\"Fri Sep 22 11:21:18 KST 2023\""
> -D__COMPILE_HOST="\"master\"" -D__COMPILE_REVISION="\"git:b888bd8\""
> -D__DATA_
>
> DIR="\"/home/jinsookim/spack/opt/spack/linux-centos8-icelake/gcc-8.3.1/cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/share/data\""
> -D__SHORT_FILE__="\"eri_mme/eri_mme_lattice_summation.F\""
>
> -I'/tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/src/eri_mme/'
> -I'/tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdt
>
> flpir7b4/spack-src/obj/linux-centos8-icelake-gcc/psmp/exts/dbcsr'
> eri_mme_lattice_summation.F90
>
>
> *>> 838    make[2]: ***
> [/tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/Makefile:146:
> all] Error 2  >> 839    make[1]: ***
> [/tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-src/Makefile:128:
> psmp] Error 2  >> 840    make: *** [Makefile:123: all] Error 2*
>
> See build log for details:
>
> /tmp/jinsookim/spack-stage/spack-stage-cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4/spack-build-out.txt
>
> Traceback (most recent call last):
>   File "/home/jinsookim/spack/lib/spack/spack/build_environment.py", line
> 1017, in _setup_pkg_and_run
>     return_value = function(pkg, kwargs)
>   File "/home/jinsookim/spack/lib/spack/spack/installer.py", line 2512, in
> build_process
>     return installer.run()
>   File "/home/jinsookim/spack/lib/spack/spack/installer.py", line 2376, in
> run
>     self._real_install()
>   File "/home/jinsookim/spack/lib/spack/spack/installer.py", line 2472, in
> _real_install
>     phase_fn.execute()
>   File "/home/jinsookim/spack/lib/spack/spack/builder.py", line 433, in
> execute
>     self.phase_fn(pkg, pkg.spec, pkg.prefix)
>   File "/home/jinsookim/spack/lib/spack/spack/builder.py", line 309, in
> _adapter
>     return phase_fn(spec, prefix)
>   File
> "/home/jinsookim/spack/var/spack/repos/builtin/packages/cp2k/package.py",
> line 835, in build
>   File "/home/jinsookim/spack/lib/spack/spack/builder.py", line 152, in
> __forward
>     return self.__getattr__(fn_name)(*args, **kwargs)
>   File "/home/jinsookim/spack/lib/spack/spack/builder.py", line 72, in
> __call__
>     return self.phase_fn(self.builder.pkg, spec, prefix)
>   File "/home/jinsookim/spack/lib/spack/spack/build_systems/makefile.py",
> line 102, in build
>     inspect.getmodule(self.pkg).make(*self.build_targets)
>   File "/home/jinsookim/spack/lib/spack/spack/build_environment.py", line
> 178, in __call__
>     return super().__call__(*args, **kwargs)
>   File "/home/jinsookim/spack/lib/spack/spack/util/executable.py", line
> 231, in __call__
>     raise ProcessError("Command exited with status %d:" % proc.returncode,
> long_msg)
> spack.util.executable.ProcessError: Command exited with status 2:
>     'make' '-j16' 'ARCH=linux-centos8-icelake-gcc' 'VERSION=psmp'
> ==> [2023-09-22-11:22:06.898531] Flagging
> cp2k-2023.1-jblwsfketn2lmlt3jlr5tzdtflpir7b4 as failed: ProcessError:
> Command exited with status 2:
>     'make' '-j16' 'ARCH=linux-centos8-icelake-gcc' 'VERSION=psmp'
> ==> [2023-09-22-11:22:06.909504] ChildError: ProcessError: Command exited
> with status 2:
>     'make' '-j16' 'ARCH=linux-centos8-icelake-gcc' 'VERSION=psmp'
>
> ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
> On Thursday, September 21, 2023 at 4:22:01 PM UTC+9 Akash Mishra wrote:
>
>> Hi I am sharing install script for g... at 13.1.0
>> “spack -d install cp2k at 2023.1+elpa %g... at 13.1.0 target=zen4 ^amdfftw at 4.1
>> ^amdscalapack at 4.1 ^amdblis at 4.1 ^amdlibflame at 4.1 ^elpa+openmp
>> ^ope... at 4.1.4 fabrics=auto"
>>
>> And if you want default dependencies just use below
>> "spack -d install cp2k at 2023.1+elpa %g... at 13.1.0 target=zen4
>> ^elpa+openmp ^ope... at 4.1.4 fabrics=auto"
>>
>> Please note the above script is for running on AMD genoa architecture  ,
>> you can modify accordingly.
>> you can also check what all components getting installed using below
>> command
>> "spack spec cp2k at 2023.1+elpa %g... at 13.1.0 target=zen4 ^amdfftw at 4.1
>> ^amdscalapack at 4.1 ^amdblis at 4.1 ^amdlibflame at 4.1 ^elpa+openmp
>> ^ope... at 4.1.4 fabrics=auto"
>>
>> Regards
>> Akash Mishra
>>
>> On Thu, 21 Sep 2023 at 12:43 PM, Jin-Soo Kim <naju... at gmail.com> wrote:
>>
>>> Thank you for anwering my question, Mishra.
>>> But how can I use spack to install cp2k along with its dependencies?
>>> First, I installed spack by typing
>>>
>>> git clone https://github.com/spack/spack.git
>>> . spack/share/spack/setup-env.sh
>>> and then I setup compilers by typing
>>>
>>> spack compiler find
>>> spack compilers
>>>
>>> Then I got below message:
>>>
>>> -----------------------------------------------------------------------------------------------------------
>>> ==> Available compilers
>>> -- dpcpp centos8-x86_64 -----------------------------------------
>>> dp... at 2023.2.0
>>>
>>> -- gcc centos8-x86_64 -------------------------------------------
>>> g... at 8.3.1
>>>
>>> -- intel centos8-x86_64 -----------------------------------------
>>> in... at 19.0.4.243
>>>
>>> -- oneapi centos8-x86_64 ----------------------------------------
>>> one... at 2023.2.0
>>>
>>
>>> ------------------------------------------------------------------------------------------------------------------
>>>
>>> I don't know what to do next. How can I use spack to install cp2k along
>>> with its dependencies?
>>>
>>> edf
>>>
>>> T
>>>
>>> On Thursday, September 21, 2023 at 2:57:09 PM UTC+9 Akash Mishra wrote:
>>>
>>>> You can use spack to install cp2k along with its dependencies.
>>>>
>>>> On Thu, 21 Sep 2023 at 11:25 AM, Jin-Soo Kim <naju... at gmail.com> wrote:
>>>>
>>>>> Dear users and developers,
>>>>> I am trying to install CP2K version 2023.2 but continuosly failed.
>>>>> According to the installation instruction (
>>>>> https://github.com/cp2k/cp2k/blob/master/INSTALL.md),
>>>>> I acquired the code, and ran toolchain script. (I couldn't install
>>>>> Docker container on my Linux CentOS 8 system)
>>>>>
>>>>> I typed below commands:
>>>>> cd cp2k-2023.2/tools/toolchain
>>>>> ./install_cp2k_toolchain.sh
>>>>>
>>>>> Then I got below message:
>>>>> ----------------------------------------------------------
>>>>> Done!
>>>>> Now copy:
>>>>>   cp /home/jinsookim/cp2k-2023.2/tools/toolchain/install/arch/* to the
>>>>> cp2k/arch/ directory
>>>>> To use the installed tools and libraries and cp2k version
>>>>> compiled with it you will first need to execute at the prompt:
>>>>>   source /home/jinsookim/cp2k-2023.2/tools/toolchain/install/setup
>>>>> To build CP2K you should change directory:
>>>>>   cd cp2k/
>>>>>   make -j 64 ARCH=local VERSION="ssmp sdbg psmp pdbg"
>>>>>
>>>>> arch files for GPU enabled CUDA versions are named "local_cuda.*"
>>>>> arch files for GPU enabled HIP versions are named "local_hip.*"
>>>>> arch files for OpenCL (GPU) versions are named "local_opencl.*"
>>>>> arch files for coverage versions are named "local_coverage.*"
>>>>>
>>>>> Note that these pre-built arch files are for the GNU compiler, users
>>>>> have to adapt them for other compilers.
>>>>> It is possible to use the provided CP2K arch files as guidance.
>>>>>
>>>>> -------------------------------------------------------------------------------------------------------------------
>>>>>
>>>>> Then I followed the instructions.
>>>>> However, when I type the command
>>>>>
>>>>> make -j 64 ARCH=local VERSION="ssmp sdbg psmp pdbg"
>>>>>
>>>>> it seems everything goes well at first, but soon I got error message
>>>>> below:
>>>>>
>>>>> ----------------------------------------------------------------------------------------------------------------------------------
>>>>> /home/jinsookim/cp2k/src/csvr_system_types.F(42): error #6959: The
>>>>> array constructor must be a constant.   [RNG_STREAM_TYPE]
>>>>>       TYPE(rng_stream_type)                   :: gaussian_rng_stream =
>>>>> rng_stream_type()
>>>>>
>>>>> -----------------------------------------------------------------------^
>>>>> /home/jinsookim/cp2k/tools/build_utils/fypp -n
>>>>> /home/jinsookim/cp2k/src/pao_ml_gaussprocess.F pao_ml_gaussprocess.F90
>>>>> compilation aborted for csvr_system_types.F90 (code 1)
>>>>> make[3]: *** [/home/jinsookim/cp2k/Makefile:515: csvr_system_types.o]
>>>>> Error 1
>>>>> make[3]: *** Waiting for unfinished jobs....
>>>>> /opt/intel/oneapi/mpi/2021.10.0/bin/mpiifort -fc=ifort -c -fPIC
>>>>> -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops     -m64
>>>>> -I/opt/intel/oneapi/mkl/2023.2.0/include
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/fftw-3.3.10/include'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/libxc-6.2.2/include'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/libxsmm-1.17/include'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/COSMA-2.6.6/include'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/modules'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/elpa'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/gsl-2.7/include'
>>>>> -I/home/jinsookim/cp2k/tools/toolchain/install/hdf5-1.12.0/include
>>>>> -I/home/jinsookim/cp2k/tools/toolchain/install/libvdwxc-0.4.0/include
>>>>> -I/home/jinsookim/cp2k/tools/toolchain/install/spglib-1.16.2/include
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/SpFFT-1.0.6/include'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/SpLA-1.5.5/include/spla'
>>>>> -I/home/jinsookim/cp2k/tools/toolchain/install/sirius-7.4.3/include
>>>>> -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3  -D__SCALAPACK
>>>>> -D__FFTW3  -D__LIBINT -D__LIBXC -D__COSMA -D__ELPA  -D__GSL -D__HDF5
>>>>> -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT    -D__SPLA -D__SIRIUS
>>>>> -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free
>>>>> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Thu Sep 21 14:40:36 KST
>>>>> 2023\"" -D__COMPILE_HOST="\"master\""
>>>>> -D__COMPILE_REVISION="\"git:6a2264c\""
>>>>> -D__DATA_DIR="\"/home/jinsookim/cp2k/data\""
>>>>> -D__SHORT_FILE__="\"pao_ml_neuralnet.F\"" -I'/home/jinsookim/cp2k/src/'
>>>>> -I'/home/jinsookim/cp2k/obj/local/psmp/exts/dbcsr' pao_ml_neuralnet.F90
>>>>> /opt/intel/oneapi/mpi/2021.10.0/bin/mpiifort -fc=ifort -c -fPIC
>>>>> -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops     -m64
>>>>> -I/opt/intel/oneapi/mkl/2023.2.0/include
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/fftw-3.3.10/include'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/libxc-6.2.2/include'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/libxsmm-1.17/include'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/COSMA-2.6.6/include'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/modules'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/elpa'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/gsl-2.7/include'
>>>>> -I/home/jinsookim/cp2k/tools/toolchain/install/hdf5-1.12.0/include
>>>>> -I/home/jinsookim/cp2k/tools/toolchain/install/libvdwxc-0.4.0/include
>>>>> -I/home/jinsookim/cp2k/tools/toolchain/install/spglib-1.16.2/include
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/SpFFT-1.0.6/include'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/SpLA-1.5.5/include/spla'
>>>>> -I/home/jinsookim/cp2k/tools/toolchain/install/sirius-7.4.3/include
>>>>> -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3  -D__SCALAPACK
>>>>> -D__FFTW3  -D__LIBINT -D__LIBXC -D__COSMA -D__ELPA  -D__GSL -D__HDF5
>>>>> -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT    -D__SPLA -D__SIRIUS
>>>>> -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free
>>>>> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Thu Sep 21 14:40:36 KST
>>>>> 2023\"" -D__COMPILE_HOST="\"master\""
>>>>> -D__COMPILE_REVISION="\"git:6a2264c\""
>>>>> -D__DATA_DIR="\"/home/jinsookim/cp2k/data\""
>>>>> -D__SHORT_FILE__="\"pao_ml_gaussprocess.F\"" -I'/home/jinsookim/cp2k/src/'
>>>>> -I'/home/jinsookim/cp2k/obj/local/psmp/exts/dbcsr' pao_ml_gaussprocess.F90
>>>>> /opt/intel/oneapi/mpi/2021.10.0/bin/mpiifort -fc=ifort -c -fPIC
>>>>> -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops     -m64
>>>>> -I/opt/intel/oneapi/mkl/2023.2.0/include
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/fftw-3.3.10/include'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/libxc-6.2.2/include'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/libxsmm-1.17/include'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/COSMA-2.6.6/include'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/modules'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/elpa'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/gsl-2.7/include'
>>>>> -I/home/jinsookim/cp2k/tools/toolchain/install/hdf5-1.12.0/include
>>>>> -I/home/jinsookim/cp2k/tools/toolchain/install/libvdwxc-0.4.0/include
>>>>> -I/home/jinsookim/cp2k/tools/toolchain/install/spglib-1.16.2/include
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/SpFFT-1.0.6/include'
>>>>> -I'/home/jinsookim/cp2k/tools/toolchain/install/SpLA-1.5.5/include/spla'
>>>>> -I/home/jinsookim/cp2k/tools/toolchain/install/sirius-7.4.3/include
>>>>> -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3  -D__SCALAPACK
>>>>> -D__FFTW3  -D__LIBINT -D__LIBXC -D__COSMA -D__ELPA  -D__GSL -D__HDF5
>>>>> -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT    -D__SPLA -D__SIRIUS
>>>>> -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free
>>>>> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Thu Sep 21 14:40:36 KST
>>>>> 2023\"" -D__COMPILE_HOST="\"master\""
>>>>> -D__COMPILE_REVISION="\"git:6a2264c\""
>>>>> -D__DATA_DIR="\"/home/jinsookim/cp2k/data\""
>>>>> -D__SHORT_FILE__="\"pao_input.F\"" -I'/home/jinsookim/cp2k/src/'
>>>>> -I'/home/jinsookim/cp2k/obj/local/psmp/exts/dbcsr' pao_input.F90
>>>>> make[2]: *** [/home/jinsookim/cp2k/Makefile:146: all] Error 2
>>>>> make[1]: *** [/home/jinsookim/cp2k/Makefile:128: sdbg] Error 2
>>>>> make[1]: *** Waiting for unfinished jobs....
>>>>> make[2]: *** [/home/jinsookim/cp2k/Makefile:146: all] Error 2
>>>>> make[1]: *** [/home/jinsookim/cp2k/Makefile:128: pdbg] Error 2
>>>>> make[2]: *** [/home/jinsookim/cp2k/Makefile:146: all] Error 2
>>>>> make[1]: *** [/home/jinsookim/cp2k/Makefile:128: ssmp] Error 2
>>>>> make[2]: *** [/home/jinsookim/cp2k/Makefile:146: all] Error 2
>>>>> make[1]: *** [/home/jinsookim/cp2k/Makefile:128: psmp] Error 2
>>>>> make: *** [Makefile:123: all] Error 2
>>>>>
>>>>> ---------------------------------------------------------------------------------------------------------------------------------------
>>>>>
>>>>> I don't know what to do next. Please help me~~~
>>>>>
>>>>> --
>>>>> You received this message because you are subscribed to the Google
>>>>> Groups "cp2k" group.
>>>>>
>>>> To unsubscribe from this group and stop receiving emails from it, send
>>>>> an email to cp2k+uns... at googlegroups.com.
>>>>> To view this discussion on the web visit
>>>>> https://groups.google.com/d/msgid/cp2k/39fc5441-c13c-45c6-9b36-f07e3f435ac8n%40googlegroups.com
>>>>> <https://groups.google.com/d/msgid/cp2k/39fc5441-c13c-45c6-9b36-f07e3f435ac8n%40googlegroups.com?utm_medium=email&utm_source=footer>
>>>>> .
>>>>>
>>>> --
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>>>
>> To view this discussion on the web visit
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>>> .
>>>
>> --
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