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

Krack Matthias (PSI) matthi... at psi.ch
Tue Jun 8 13:04:35 UTC 2021

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
Just run

make –j 8 ARCH=Linux-x86-64-minimal VERSION=psmp



Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von TIAN Hao
Gesendet: Dienstag, 8. Juni 2021 11:02
An: cp2k <cp... 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
WFLAGS      =

Could you give me advice to fix the problem? Thanks!!

Best regards,
Billy Tian
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