[CP2K-user] [CP2K:15531] Error in compiling cp2k 8.1

[Billy Tian]

Dear Matthias,


Thank you so much for your suggestion. It does work.

Libraries and optional methods (such as plumed) installed with toolchain 
however did not get involved in the run.

I'd like to further couple libraries and methods installed by toolchain 
with the cp2k. Appreciate if you could provide instructions on this.


Best,
Billy Tian
在2021年6月8日星期二 UTC+8 下午9:04:43<Matthias Krack> 写道：

> Hi Billy
>
>  
>
> I suggest to try the minimal Intel arch file 
> <https://github.com/cp2k/cp2k/blob/support/v8.1/arch/Linux-x86-64-intel-minimal.psmp> which 
> should work for the CP2K release 8.1 out-of-the-box with the Intel compiler 
> version 18.0.5.274.
>
> Just run
>
>  
>
> make –j 8 ARCH=Linux-x86-64-minimal VERSION=psmp
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *Von:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag von *TIAN 
> Hao
> *Gesendet:* Dienstag, 8. Juni 2021 11:02
> *An:* cp2k <c... at googlegroups.com>
> *Betreff:* [CP2K:15531] Error in compiling cp2k 8.1
>
>  
>
> Dear all,
>
>  
>
> I used the toolchain to set the environment, and the result (attached as 
> toolchain.log) looks fine. Errors appear when compiling cp2k-8.1 with intel 
> 18.0.5. Here is part of them extracted from the make.log (attached):
>
>  
>
> cmp: CP2K/cp2k-8.1_t0608/cp2k-8.1/obj/git-ref: No such file or directory
>
> cp2k-8.1/src/grid/ref/grid_ref_task_list.c(446): error #3656: variable 
> "old_transpose" may be used before its value is set  store_hab(old_ibasis, 
> old_jbasis, old_iset, old_jset, old_transpose,                              
>                                 
>
> compilation aborted for 
> CP2K/cp2k-8.1_t0608/cp2k-8.1/src/grid/ref/grid_ref_task_list.c (code 2)
>
> make[3]: *** [grid_ref_task_list.o] Error 2
>
> make[3]: *** Waiting for unfinished jobs....
>
>  
>
> cp2k-8.1/src/grid/ref/../common/grid_prepare_pab.h(349): error #279: 
> controlling expression is constant assert
>
> cp2k-8.1_t0608/cp2k-8.1/src/grid/ref/grid_ref_prepare_pab.c(32): error 
> #188: enumerated type mixed with another type const
>
> cp2k-8.1/src/grid/cpu/grid_context_cpu.c(24): error #191: type qualifier 
> is meaningless on cast type
>
> cp2k-8.1/src/grid/cpu/grid_integrate_dgemm.c(746): error #167: argument of 
> type "double (*)[3]" is incompatible with parameter of type "const double 
> (*)[3]"
>
>  
>
> compilation aborted for 
> /CP2K/cp2k-8.1_t0608/cp2k-8.1/src/grid/cpu/grid_integrate_dgemm.c (code 2)
>
> compilation aborted for 
> /CP2K/cp2k-8.1_t0608/cp2k-8.1/src/grid/cpu/grid_collocate_dgemm.c (code 2)
>
> make[3]: *** [grid_integrate_dgemm.o] Error 2
>
> make[3]: *** [grid_collocate_dgemm.o] Error 2
>
> make[2]: *** [all] Error 2
>
> make[1]: *** [psmp] Error 2
>
> make: *** [all] Error 2
>
>  
>
> My arch file is automatically generated with first few lines as following:
>
>  
>
> CC          = icc
>
> CXX         = icpc
>
> AR          = ar -r
>
> FC          = mpiifort
>
> LD          = mpiifort
>
> #
>
> DFLAGS      = -D__LIBXSMM  -D__parallel  -D__MKL -D__FFTW3  -D__LIBINT 
> -D__LIBXC -D__COSMA -D__ELPA -D__LIBPEXSI -D__PLUMED2 -D__GSL -D__HDF5 
> -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SIRIUS  
>
> #
>
> WFLAGS      =   
>
> #
>
> FCDEBFLAGS  =  
>
>  
>
> Could you give me advice to fix the problem? Thanks!!
>
>  
>
> Best regards,
>
> Billy Tian
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp... at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/tencent_CBEF2A79567D1E2CD83318DAD514918CA807%40qq.com 
> <https://groups.google.com/d/msgid/cp2k/tencent_CBEF2A79567D1E2CD83318DAD514918CA807%40qq.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210608/791e3d4a/attachment.htm>