[CP2K-user] 7.1 don't work with mpi error

brhr iwao.... at gmail.com
Wed Feb 19 21:52:01 UTC 2020


Dear cp2k developers

I compiled cp2k-7.1 on Cygwin-Windows with:
gcc (gfortran) 4.9.3
lapack 3.5.0
fftw3 3.2.2
libxc 4.0.4
libint 2.6.0 (lmax=4)
spglib 1.10.4
sirius 6.3.1

The arch file is as follows:

CC       = cc
CPP      = 

FC       = gfortran
LD       = gfortran

AR       = ar -r

CPPFLAGS = 
DFLAGS   = -D__GFORTRAN -D__FFTW3 -D__LIBINT -D__LIBXC -D__SPGLIB -D__SIRIUS
FCFLAGS  = -g -O2 -funroll-loops -ftree-vectorize -march=native -ffree-form 
$(DFLAGS) -I/c/cygwin/usr/local/include -I/c/cygwin/usr/local/sirius
LDFLAGS  = $(FCFLAGS) 
LIBS     = -llapack -lblas -lfftw3 -lderiv -lint2 -L/c/cygwin/usr/local/lib 
-lsymspg 
LIBS   +=  -lsirius -lgsl -lhdf5 -lz -ldl -lm -fopenmp 
/lib/gcc/i686-pc-cygwin/4.9.3/libstdc++.a
LIBS   +=  /usr/lib/libgsl.dll.a /lib/libmpi.dll.a /lib/libmpi_cxx.dll.a 
/lib/libxc.a /lib/libxcf03.a /usr/local/lib/libsymspg.dll.a 
/usr/lib/libhdf5.dll.a /usr/lib/libhdf5_hl.dll.a /usr/lib/libhdf5.dll.a 
/lib/liblapack.dll.a /lib/libblas.dll.a /lib/libfftw3.dll.
OBJECTS_ARCHITECTURE = machine_gfortran.o

cp2k.sopt was built successfully, but this do not not work for any inputs 
with the following message:
*** The MPI_Comm_rank() function was called before MPI_INIT was invoked.
*** This is disallowed by the MPI standard.
*** Your MPI job will now abort.
Local abort before MPI_INIT completed successfully; not able to aggregate
error messages, and not able to guarantee that all other processes were 
killed!

The output files were generated, but they were all empty files.
The error details are unknown. &GLOBAL PRINT_LEVEL DEBUG was of no effect.

Options such as "--help or --version" work fine.
Sirius 6.3.1 was built with fftw3 3.2.2, libxc 4.0.4, gsl 1.16.2, hdf5 
1.8.16, openmpi 1.8.8 and spglib 1.10.4 on Cygwin-Windows.
Elpa and scalapack were not used. 

Any ideas would be appreciated.

Thank you in advance.

Aoyama Iwao
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200219/63c9c429/attachment.html>


More information about the CP2K-user mailing list