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Hello,

I am trying to install Abinit 8.2.2. I am using openmpi1.10.1 and intel15.0. Here are the configure options:

../configure FC=mpif90 CC=mpicc CXX=mpicxx CFLAGS="-fpic -fp-model strict" CXXFLAGS="-fpic -fp-model strict" FCFLAGS="-fp-model strict" --with-linalg-flavor=mkl --with-linalg-incs="-I/usr/local/intel/15.0.1.133/mkl/include" --with-linalg-libs="-L/usr/local/intel/15.0.1.133/mkl/li­b/intel64 -lmkl_blas95_lp64 -lmkl_lapack95_lp64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread -lmkl_blacs_openmpi_lp64 -liomp5 -lpthread -lm -ldl" --with-fft-flavor=fftw3 --with-fft-libs="-L/usr/local/fftw/intel-15.0/3.3.4-intel_mpi/lib/ -lfftw3_mpi" --enable-openmp --enable-64bit-flags --with-dft-flavor=atompaw+bigdft+libxc+wannier90 --enable-gw-dpc --prefix=/usr/local/abinit/intel-15.0/8.2.2

I get some errors:

make test_etsf_io
cp ./src/98_main/abinit ../tests/built-in/Input/abinit && cd ../tests/built-in/Input && ./abinit < testin_etsf_io.files >& testin_etsf_io.stdout && cat testin_etsf_io_tmp_STATUS && rm -f abinit *DDB *EIG *out* *nc *WFK
make: *** [test_etsf_io] Błąd 14

../../tests/runtests.py
[v3][t45][np=1]: failed: absolute error 5.1e-09 > 5e-09 [file=t45.out]
No YAML Error found in [v3][t45][np=1]

I am sending the testin_etsf_io.stdout, t45.out.fldiff and t45.out.fldiff files in attachment.

Could you please help me with that?

Sincerely,
Marta

Content of t45_out.fldiff file:

2
< .Version 8.0.3 of ABINIT
> .Version 8.2.2 of ABINIT
3
< .(MPI version, prepared for a x86_64_linux_gnu5.3 computer)
> .(MPI version, prepared for a x86_64_linux_intel15.0 computer)
17
< .Starting date : Mon 4 Apr 2016.
> .Starting date : Wed 29 Mar 2017.
755
< prteigrs : nnsclo,ikpt= 10 1 max resid (incl. the buffer)= 1.84572E-05
> prteigrs : nnsclo,ikpt= 10 1 max resid (incl. the buffer)= 1.84623E-05
778
< Mean square residual over all n,k,spin= 6.2461E-06; max= 8.6870E-11
> Mean square residual over all n,k,spin= 6.2478E-06; max= 8.6778E-11
779
< 0.0000 0.0000 0.0000 1 1.84572E-05 kpt; spin; max resid(k); each band:
> 0.0000 0.0000 0.0000 1 1.84623E-05 kpt; spin; max resid(k); each band:
1034
< .Delivered 9 WARNINGs and 2 COMMENTs to log file.
> .Delivered 15 WARNINGs and 0 COMMENTs to log file.
1035
< +Overall time at end (sec) : cpu= 3.0 wall= 3.1
> +Overall time at end (sec) : cpu= 58.6 wall= 10.1
Summary t45.out : different lines= 3 , max abs_diff= 5.100e-09 (l.755), max rel_diff= 1.381e-04 (l.755)

Error message from testin_etsf_io.stdout file:

At SCF step 9, etot is converged :
for the second time, diff in etot= 2.054E-11 < toldfe= 1.000E-08

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.35699040E-02 sigma(3 2)= 3.41087005E-11
sigma(2 2)= 3.38220877E-02 sigma(3 1)= 4.41971820E-12
sigma(3 3)= 3.79912342E-02 sigma(2 1)= -4.68929618E-12

fftdatar_write: about to write data to: testin_etsf_io_o_DEN with iomode IO_MODE_ETSF

--- !ERROR
src_file: m_ioarr.F90
src_line: 860
mpi_rank: 0
message: |
Wrong iomode: 3
...


--- !ERROR
src_file: m_ioarr.F90
src_line: 860
mpi_rank: 0
message: |
Wrong iomode: 3
...


leave_new: decision taken to exit ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 14.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------

Greetings,
Marta