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

[Krack Matthias (PSI)]

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: 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
#
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<mailto: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/20210608/0cf28906/attachment.htm>