[CP2K-user] [CP2K:15090] 8.1 release installation error

[Krack Matthias (PSI)]

Dear Luca

It seems that your cp2k installation stops with the compilation of the first C code file. It is possible that your Intel C compiler refers to a gcc compiler version which is too old like 4.x. Could you run after the setup of the Intel compiler environment: “mpiicc –v” and “icc –v”?
If that shows something like “icc version xx (gcc version 4.8.5 compatibility)” then the gcc compiler is probably too old. You may add the “-gcc-name <path_to_newer_gcc_version>” flag to point to a newer gcc version.

HTH

Matthias

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Luca
Gesendet: Mittwoch, 7. April 2021 00:37
An: cp2k <cp... at googlegroups.com>
Betreff: Re: [CP2K:15090] 8.1 release installation error

Dear Matthias
thank you for your answer. What I did is

1) set the intel environment with
source /intel/compilers_and_libraries_2020.2.254/linux/bin/ifortvars.sh -arch intel64 -platform linux
source /intel/compilers_and_libraries_2020.2.254/linux/bin/iccvars.sh -arch intel64 -platform linux
source /intel/compilers_and_libraries_2020.2.254/linux/mkl/bin/mklvars.sh intel64
source /intel/compilers_and_libraries_2020.2.254/linux/mpi/intel64/bin/mpivars.sh intel64

2) Python3 is ~/LIBS/PYTHON/anaconda3/bin/python

3) make -j8 ARCH=Linux-x86-64-intel-minimal VERSION=psmp
the arch file is the one you can find into the arch dir. (I did not modify any line)

My OS is

NAME="CentOS Linux"
VERSION="7 (Core)"
ID="centos"
ID_LIKE="rhel fedora"
VERSION_ID="7"
PRETTY_NAME="CentOS Linux 7 (Core)"
ANSI_COLOR="0;31"
CPE_NAME="cpe:/o:centos:centos:7"
HOME_URL="https://www.centos.org/"
BUG_REPORT_URL="https://bugs.centos.org/"

I also tried with the intel compiler intel2018/compilers_and_libraries_2018.5.274  and the compilation always gets stuck at

mpiifort -c -O2 -g -qopenmp -traceback -xHost -D__FFTW3 -D__MAX_CONTR=4 -D__MKL -D__MPI_VERSION=3 -D__parallel -D__SCALAPACK -diag-disable=8291 -diag-disable=8293 -fpp -fp-model precise -free -funroll-loops -I/shared/Libs/intel2018/compilers_and_libraries_2018.5.274/linux/mkl/include -I/shared/Libs/intel2018/compilers_and_libraries_2018.5.274/linux/mkl/include/fftw -D__COMPILE_ARCH="\"Linux-x86-64-intel-minimal\"" -D__COMPILE_DATE="\"mar  6 apr 2021, 18.37.16, CEST\"" -D__COMPILE_HOST="\"ngrowth1\"" -D__COMPILE_REVISION="\"git:0b61f2f\"" -D__DATA_DIR="\"/home/ldau/CODES/INTEL/18/build/HUT/cp2k-8.1/data\"" -D__SHORT_FILE__="\"common/kahan_sum.F\"" -I'/home/ldau/CODES/INTEL/18/build/HUT/cp2k-8.1/src/common/' -I'/home/ldau/CODES/INTEL/18/build/HUT/cp2k-8.1/obj/Linux-x86-64-intel-minimal/psmp/exts/dbcsr' kahan_sum.F90
/home/ldau/CODES/INTEL/18/build/HUT/cp2k-8.1/src/grid/grid_replay.c(107): error: expected an expression
    for (int i = 0; i < 3; i++) {
         ^

/home/ldau/CODES/INTEL/18/build/HUT/cp2k-8.1/src/grid/grid_replay.c(107): error: identifier "i" is undefined
    for (int i = 0; i < 3; i++) {
                    ^

Best Regards
Luca


On Tuesday, April 6, 2021 at 10:19:21 PM UTC+2 Matthias Krack wrote:
Dear Luca

just with that information, it is difficult to guess what is causing the problem. I have not seen such error yet. Could you provide more information about your system and how you compiled cp2k 8.1?

Best

Matthias

Von: c... at googlegroups.com <c... at googlegroups.com> Im Auftrag von Luca
Gesendet: Dienstag, 6. April 2021 19:09
An: cp2k <c... at googlegroups.com>
Betreff: [CP2K:15088] 8.1 release installation error

Dear Developers
I am trying to install the release 8.1 with intel compilers. Unfortunately, I get the error

cp2k-8.1/src/grid/grid_replay.c(107): error: expected an expression
    for (int i = 0; i < 3; i++) {

I tested both the intel compilers 2018 and 2020 with the arch file Linux-x86-64-intel-minimal.psmp

Which way I can fix the issue?
Best Regards.
Luca
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