[CP2K-user] [CP2K:19271] CP2K version 2023.2 compile error

Jin-Soo Kim najujskim at gmail.com
Fri Sep 22 02:27:50 UTC 2023
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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~~~
>>>>
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>>>>
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>>>> To view this discussion on the web visit 
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>>>> <https://groups.google.com/d/msgid/cp2k/39fc5441-c13c-45c6-9b36-f07e3f435ac8n%40googlegroups.com?utm_medium=email&utm_source=footer>
>>>> .
>>>>
>>> -- 
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>>
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