Error in compiling cp2k 8.1

[TIAN Hao]

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

[Krack Matthias (PSI)]

Hi Billy

 

I suggest to try the minimal Intel arch file 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

 

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[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

[Krack Matthias (PSI)]

Hi Billy

 

As the next step you can now use the Intel arch file which includes external libraries and adapt it using the installed libraries from the toolchain built.

 

Matthias

 

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/911fc367-2840-4c9c-969b-03350028cfa4n%40googlegroups.com.