[CP2K-user] [CP2K:19494] CP2K version 2023.2 compile error

Matthias Heyden matthias.heyden at gmail.com
Fri Nov 10 17:03:53 UTC 2023
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Hi, 
The error described above:
*>> 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*
is caused by a broken build of the libxsmm library for small matrix 
multiplications. The build for libxsmm by spack breaks, because it is not 
using the right binutils.
See also:
https://github.com/libxsmm/libxsmm/issues/652
https://github.com/spack/spack/issues/28404

There are two workarounds to this:
1. install cp2k without libxsmm (using blas instead)
*spack install cp2k smm=blas *(add any other specification details and 
options)
Note, that this will likely cost you significant performance (depending on 
what you do with cp2k).

2. Build with a functional libxsmm
First, uninstall the broken libxsmm library built by spack
spack uninstall libxsmm
Now built binutils as specified in the link above (
https://github.com/libxsmm/libxsmm/issues/652)
spack install binutils+ld+gas
Now make sure that these bintutils are used by your system in your next 
attempt to build libxsmm and cp2k. 
A simple solution is to add the corresponding bin directory to the start of 
your PATH environment variable to make sure they are used. (this can be 
achieved in many other ways, too).
In my case:
*export 
PATH=/home/mheyden1/src/spack/opt/spack/linux-ubuntu18.04-zen/gcc-13.1.0/binutils-2.41-lm4zu5gvi5uj2kodjfrvwtmzadyaczq3/bin:$PATH*
Now built a functional libxsmm library:
spack install libxsmm blas=0
Note: blas=0 was required in my case to avoid errors down the line.
Now install cp2k:
*spack install cp2k *(add any other specification details and options)


On Friday, 20 October 2023 at 12:22:05 UTC-7 Mario A Bianchet wrote:

> 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 "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/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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