[CP2K-user] [CP2K:18951] Re: Compilation errors of CP2K on ubuntu

[Jibiao Li]

Hi, Matt

I updated the files by using git pull. The error disappeared. However the
command "make -j 104 ARCH=local VERSION="ssmp sdbg psmp pdbg"" ran into
another error in the end :

... ...
-L/home/jibiaoli/intel/oneapi/mkl/2022.1.0/lib/intel64
-Wl,-rpath,/home/jibiaoli/intel/oneapi/mkl/2022.1.0/lib/intel64
-Wl,--start-group -lmkl_gf_lp64 -lmkl_sequential -lmkl_core
-Wl,--end-group -lpthread -lm -ldl -lvori -lstdc++ -lstdc++
cd /home/jibiaoli/codes/cp2k/exe/local; ln -sf cp2k.ssmp cp2k_shell.ssmp
cd /home/jibiaoli/codes/cp2k/exe/local; ln -sf cp2k.ssmp cp2k.sopt
make: *** [Makefile:123: all] Error 2

Your help is highly required to remove the errors

Regards

Jibiao Li

On Wed, 21 Jun 2023 at 17:14, Matt Watkins <mattwatkinsuk at gmail.com> wrote:

> Hi,
> quick suggestions to check before looking any deeper:
> (i) clean your distribution (make distclean) so there are no old files
> left around
> (ii) update files (git pull) just in case
> then try again.
> Matt
>
> On Wednesday, 21 June 2023 at 09:19:22 UTC+1 Jibiao Li wrote:
>
>>  Hi, all
>>
>> I just found that the file
>> under /home/jibiaoli/codes/cp2k/exts/dbcsr/src/base is "dbcsr_machine.F"
>> rather than "dbcsr_machine.F90". So I changed to the file name from the
>> former to the latter.
>> Now I try to run the command :  make -j 8 ARCH=Linux-intel-x86_64
>> VERSION=psmp
>>
>> It gives the following message:
>> Discovering programs ...
>> make -C /home/jibiaoli/codes/cp2k/exts/dbcsr -f
>> /home/jibiaoli/codes/cp2k/exts/build_dbcsr/Makefile \
>>    ARCHFILE=/home/jibiaoli/codes/cp2k/arch/Linux-intel-x86_64.psmp \
>>
>>  LIBDIR=/home/jibiaoli/codes/cp2k/lib/Linux-intel-x86_64/psmp/exts/dbcsr \
>>
>>  OBJDIR=/home/jibiaoli/codes/cp2k/obj/Linux-intel-x86_64/psmp/exts/dbcsr \
>>    USE_ACCEL="" \
>>    ACC="" \
>>    ACCFLAGS=""
>> Removing stale archives for psmp ...
>> Resolving dependencies for psmp ...
>> Removing stale archives ...
>> Resolving dependencies ...
>> makedep error: Circular package dependency: libdbcsr -> libdbcsr ->
>> libdbcsr
>> make[3]: *** [/home/jibiaoli/codes/cp2k/exts/build_dbcsr/Makefile:228:
>> makedep] Error 1
>>
>> make[2]: *** [/home/jibiaoli/codes/cp2k/exts/Makefile.inc:38: dbcsr]
>> Error 2
>> make[2]: *** Waiting for unfinished jobs....
>> make[1]: *** [/home/jibiaoli/codes/cp2k/Makefile:128: psmp] Error 2
>> make: *** [Makefile:123: all] Error 2
>>
>> I need your help to resolve this problem as I am completely new to LINUX
>> and CP2K.
>>
>> Regards
>>
>> Jibiao Li
>>
>> On Wednesday, 21 June 2023 at 16:05:20 UTC+8 Jibiao Li wrote:
>>
>>> Hi, all
>>>
>>> I am new to LINUX and CP2K. I tried to get the code using the command:
>>> git clone -b support/v2023.1 --recursive
>>> https://github.com/cp2k/cp2k.git cp2k
>>>
>>> then I tried to make the code using the command:
>>> make -j 8 ARCH=Linux-intel-x86_64 VERSION=psmp
>>>
>>> but errors appeared:
>>>
>>> Resolving dependencies ...
>>> /usr/bin/env python3
>>> /home/jibiaoli/codes/cp2k/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n
>>> /home/jibiaoli/codes/cp2k/exts/dbcsr/src/base/dbcsr_machine.F
>>> dbcsr_machine.F90
>>> mpiifort -c -O2 -fopenmp -fp-model precise -funroll-loops -g
>>> -qopenmp-simd -traceback -xHost
>>> -I/home/jibiaoli/codes/cp2k/tools/toolchain/install/libxc-6.0.0/include
>>> -I/home/jibiaoli/codes/cp2k/tools/toolchain/install/libxsmm-1.17/include
>>> -D__parallel -D__SCALAPACK -D__MKL -D__FFTW3 -D__LIBXSMM -D__MAX_CONTR=4
>>> -D__LIBXC -D__LIBXSMM -I/home/jibiaoli/intel/oneapi/mkl/2022.1.0/include
>>> -I/home/jibiaoli/intel/oneapi/mkl/2022.1.0/include/fftw -diag-disable=8291
>>> -diag-disable=8293 -fpp -free -D__SHORT_FILE__="\"dbcsr_machine.F\""
>>> -I'/home/jibiaoli/codes/cp2k/exts/dbcsr/src/base/'
>>> -I'/home/jibiaoli/codes/cp2k/exts/dbcsr/src' dbcsr_machine.F90
>>> /home/jibiaoli/codes/cp2k/exts/dbcsr/src/base/dbcsr_machine.F(62): error
>>> #7002: Error in opening the compiled module file.  Check INCLUDE paths.
>>> [LIBXSMM]
>>>       USE libxsmm, ONLY: libxsmm_timer_tick, libxsmm_timer_duration
>>> ----------^
>>> /home/jibiaoli/codes/cp2k/exts/dbcsr/src/base/dbcsr_machine.F(67): error
>>> #6406: Conflicting attributes or multiple declaration of name.
>>> [LIBXSMM_TIMER_DURATION]
>>>       wt = libxsmm_timer_duration(0_int_8, libxsmm_timer_tick())
>>> -----------^
>>> /home/jibiaoli/codes/cp2k/exts/dbcsr/src/base/dbcsr_machine.F(62): error
>>> #6580: Name in only-list does not exist or is not accessible.
>>> [LIBXSMM_TIMER_TICK]
>>>       USE libxsmm, ONLY: libxsmm_timer_tick, libxsmm_timer_duration
>>> -------------------------^
>>> /home/jibiaoli/codes/cp2k/exts/dbcsr/src/base/dbcsr_machine.F(62): error
>>> #6580: Name in only-list does not exist or is not accessible.
>>> [LIBXSMM_TIMER_DURATION]
>>>       USE libxsmm, ONLY: libxsmm_timer_tick, libxsmm_timer_duration
>>> ---------------------------------------------^
>>> compilation aborted for dbcsr_machine.F90 (code 1)
>>> make[4]: *** [/home/jibiaoli/codes/cp2k/exts/build_dbcsr//Makefile:258:
>>> dbcsr_machine.o] Error 1
>>> make[3]: *** [/home/jibiaoli/codes/cp2k/exts/build_dbcsr/Makefile:179:
>>> libdbcsr] Error 2
>>> make[2]: *** [/home/jibiaoli/codes/cp2k/exts/Makefile.inc:38: dbcsr]
>>> Error 2
>>> make[2]: *** Waiting for unfinished jobs....
>>> make[1]: *** [/home/jibiaoli/codes/cp2k/Makefile:128: psmp] Error 2
>>> make: *** [Makefile:123: all] Error 2
>>>
>>> Your help is highly required!
>>>
>>> Regards
>>>
>>> Jibiao Li
>>> Chongqing, China
>>>
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