[CP2K-user] [CP2K:19404] CP2K version 2023.2 compile error

Mario A Bianchet mabianchet at gmail.com
Fri Oct 20 19:22:05 UTC 2023
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Hi 
Have the same problem in gcc at 12.3. Any solution to it?
Thanks

On Monday, September 25, 2023 at 2:30:08 AM UTC-4 Akash Mishra wrote:

> Can you upgrade the compiler like g... at 13.1.0 and check.
>
>
>
> On Fri, 22 Sep 2023 at 7:57 AM, Jin-Soo Kim <naju... 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 %g... at 8.3.1 target=icelake 
>> ^elpa+openmp ^ope... 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>
>>>>>> .
>>>>>>
>>>>> -- 
>>>> 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/3abebf4b-a429-4fb9-8339-8a2c36f589a9n%40googlegroups.com 
>>>> <https://groups.google.com/d/msgid/cp2k/3abebf4b-a429-4fb9-8339-8a2c36f589a9n%40googlegroups.com?utm_medium=email&utm_source=footer>
>>>> .
>>>>
>>> -- 
>> You received this message because you are subscribed to the Google Groups 
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>> 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/1e2abf57-f4cc-4e67-ae0b-6bc2722da394n%40googlegroups.com 
>> <https://groups.google.com/d/msgid/cp2k/1e2abf57-f4cc-4e67-ae0b-6bc2722da394n%40googlegroups.com?utm_medium=email&utm_source=footer>
>> .
>>
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