Compilation errors of CP2K on ubuntu

[Jibiao Li]

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

[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

[Matt Watkins]

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

[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

[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

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[Matt Watkins]

Please follow Fabien's suggestion.

You should see some actual error message earlier in the output. As Fabien suggests, you probably need to install some libraries.