[CP2K-user] [CP2K:18950] Re: Compilation errors of CP2K on ubuntu

[fabia...@gmail.com]

Hi Jibiao,

You are missing some libraries that cp2k depends on. I suggest you read the 
howto
https://github.com/cp2k/cp2k/blob/master/INSTALL.md
and follow it step by step.

Also, you should not rename any source files as that will break the 
compilation. 

Cheers,
Fabian
On Wednesday, 21 June 2023 at 10:19:22 UTC+2 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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