[CP2K-user] [CP2K:18948] Re: Compilation errors of CP2K on ubuntu

[Jibiao Li]

 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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