[CP2K-user] << first time compiling CP2K with toolchain >>

I. Camps ica... at gmail.com
Mon Jul 19 15:12:36 UTC 2021


I am completely new to CP2K. 

In order to compile it, I am following the instruction to use toolchain.

My system is Ubuntu 21.04, 64 bits, Intel compilers, MPI and MKL. Also has 
GPU 1050Ti.

The command I am using is:

*./install_cp2k_toolchain.sh -j 4 --gpu-ver=P100*

which is returning me an error when compiling FFTW:

*ERROR: (./scripts/stage3/install_fftw.sh, line 58) Non-zero exit code 

Looking for make.log, I found: 

*tensor.c(31): error: identifier "__INT_MAX__" is undefined       if 
(FINITE_RNK(rnk) && rnk > 1)           ^tensor.c(67): error: identifier 
"__INT_MAX__" is undefined       if (!FINITE_RNK(sz->rnk))            
^tensor.c(79): error: identifier "__INT_MAX__" is undefined       if 
(FINITE_RNK(t->rnk)) {           ^tensor.c(108): error: identifier 
"__INT_MAX__" is undefined       if (FINITE_RNK(x->rnk)) {           
^compilation aborted for tensor.c (code 2)make[2]: *** [Makefile:463: 
tensor.lo] Error 1*

Searching the web, I found that this error is related to use Intel to 
compile FFTW: link 

But I don't know how to implement this.

Also, I installed CP2K from the Ubuntu repos, but I am getting this error:

*cp2k: symbol lookup error: cp2k: undefined symbol: 

I have installed the ELPA libraries (also from repos).

Any help is welcome!

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