[CP2K-user] [CP2K:11144] van der Waals regtests fail on Intel KNL, and build glitches

[Ronald Cohen]

Unfortunately the toolchain does not work on my system, even though I had it build and install everything including gcc.
For example:
source /home/rcohen/CP2K/cp2k/tools/toolchain/install/setup
make ARCH=local VERSION=ssmp
iscovering programs ...
Removing stale archives for ssmp ...
Resolving dependencies for ssmp ...
make -C /home/rcohen/CP2K/cp2k/exts/dbcsr \
   INCLUDEMAKE=/home/rcohen/CP2K/cp2k/arch/local.ssmp \
   LIBDIR=/home/rcohen/CP2K/cp2k/lib/local/ssmp/exts/dbcsr \
   OBJDIR=/home/rcohen/CP2K/cp2k/obj/local/ssmp/exts/dbcsr \
   FYPPEXE=/home/rcohen/CP2K/cp2k/tools/build_utils/fypp
Removing stale archives ...
Resolving dependencies ...
/home/rcohen/CP2K/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/rcohen/CP2K/cp2k/src/qs_outer_scf.F qs_outer_scf.F90
/home/rcohen/CP2K/cp2k/tools/toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops -ffast-math  -fopenmp   -m64 -I/mnt/beegfs/intel/compilers_and_libraries_2018.5.274/linux/mkl/include -I/mnt/beegfs/intel/compilers_and_libraries_2018.5.274/linux/mkl/include/fftw -I'/home/rcohen/CP2K/cp2k/tools/toolchain/install/fftw-3.3.7/include' -I'/home/rcohen/CP2K/cp2k/tools/toolchain/install/libint-1.1.6/include' -I'/home/rcohen/CP2K/cp2k/tools/toolchain/install/libxc-4.0.3/include' -I'/home/rcohen/CP2K/cp2k/tools/toolchain/install/libxsmm-1.10.0/include' -I'/home/rcohen/CP2K/cp2k/tools/toolchain/install/gsl-2.5/include' -I/home/rcohen/CP2K/cp2k/tools/toolchain/install/spglib-1.10.4/include -I/home/rcohen/CP2K/cp2k/tools/toolchain/install/hdf5-1.10.4/include -I'/home/rcohen/CP2K/cp2k/tools/toolchain/install/json_fortran-6.9.0/include' -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  -D__LIBXSMM   -D__FFTW3  -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC   -D__SPGLIB  -D__JSON   -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed Jan  9 08:37:47 CET 2019\"" -D__COMPILE_HOST="\"tomcat3\"" -D__COMPILE_REVISION="\"git:89b110c40\"" -D__DATA_DIR="\"/home/rcohen/CP2K/cp2k/data\"" -D__SHORT_FILE__="\"qs_outer_scf.F\"" -I'/home/rcohen/CP2K/cp2k/src/' -I'/home/rcohen/CP2K/cp2k/obj/local/ssmp/exts/dbcsr' qs_outer_scf.F90
/home/rcohen/CP2K/cp2k/src/qs_outer_scf.F:27:7:

    USE qs_basis_gradient,               ONLY: qs_basis_center_gradient,&
       1
Fatal Error: Can't open module file \u2018qs_basis_gradient.mod\u2019 for reading at (1): No such file or directory
compilation terminated.
/home/rcohen/CP2K/cp2k/Makefile:447: recipe for target 'qs_outer_scf.o' failed
make[3]: *** [qs_outer_scf.o] Error 1


find . -name qs_basis_gradient.mod
./obj/Linux-x86-64-intelx/psmp/qs_basis_gradient.mod
./obj/Linux-x86-64-intelx/popt/qs_basis_gradient.mod
./obj/local/sdbg/qs_basis_gradient.mod
./obj/local/sopt/qs_basis_gradient.mod

It doesn’t even try to build qs_basis_gradient.mod for the parallel versions.

Ron

---
Ron Cohen
reco... at gmail.com <mailto:reco... at gmail.com>
skypename: ronaldcohen
twitter: @recohen3



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