[CP2K-user] [CP2K:11435] Errors while running test with CP2K 6.1.0

[Tiziano Müller]

Hi Nam,

the errors returned by the output of your `make ... test` suggest that 
the compilation was either not successful or that something 
(configuration, environment) changed between compilation and testing, 
triggering a rebuild.

Furthermore the error returned by the compiler ("Error in opening the 
compiled module file" in your output) possibly indicate that either the 
mod files were corrupted (compilation of some files failed during the 
compilation step) or that a different compiler was used to compile some 
of the files.

At this point I would suggest to do a `make distclean` and start with 
compilation again.

Best regards,
Tiziano

On 20.03.19 04:39, Nam Tran wrote:
> Dear CP2K’s users and experts
> 
> 
> I am trying to complie CP2K using intel’s compilers and their math 
> library MKL. The compilation process was successful without any error. 
> However when I tested the generated binary (used the >command make -j 
> ARCH=... VERSION=... test), the test was failed with many errors.
> 
> 
> Here is my Linux-x86-64-intel.popt file. The test report is attacked below.
> 
> 
>     CC = cc
> 
>     CPP =
> 
>     FC = mpiifort
> 
>     LD = mpiifort
> 
>     AR = ar -r
> 
>     CPPFLAGS =
> 
>     DFLAGS = -D__MKL -D__FFTW3 -D__HAS_NO_SHARED_GLIBC \
> 
>     -D__parallel -D__SCALAPACK
> 
>     CFLAGS = $(DFLAGS) -O2
> 
>     FCFLAGS = $(DFLAGS) -O2 -funroll-loops -fpp -free
> 
>     FCFLAGS += -fp-model precise
> 
>     FCFLAGS += -g -traceback
> 
>     FCFLAGS += -I${MKLROOT}/include -I${MKLROOT}/include/fftw
> 
>     LDFLAGS = $(FCFLAGS) -static-intel
> 
>     LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main
> 
>     MKL_LIB = ${MKLROOT}/lib/intel64
> 
>     LIBS += $(MKL_LIB)/libmkl_scalapack_lp64.a -Wl,--start-group \
> 
>     $(MKL_LIB)/libmkl_intel_lp64.a ${MKL_LIB}/libmkl_sequential.a \
> 
>     $(MKL_LIB)/libmkl_core.a \
> 
>     ${MKL_LIB}/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group \
> 
>     -lpthread -lm
> 
> 
>     # Required due to memory leak that occurs if high optimisations are used
> 
>     mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
> 
>     $(FC) -c $(subst O2,O0,$(FCFLAGS)) $<
> 
> 
> Can you help me take a look and tell me what I have done wrong.
> 
> 
> I would appreciate any help.
> 
> 
> Nam Tran
> 
> 
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-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch