Molcas Forum

juanma

Member

Registered: 2024-01-24

Posts: 3

floating-point exceptions: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO ...

Dears,

I'm trying to run this example with autocas:
https://github.com/goodchemistryco/Tang … autocas.py
and I have this error in *.err file:

Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG IEEE_DENORMAL

I saw that perhaps my fortran comiler has something to do, this is what I get about gfotran:

> gfortran -v
Using built-in specs.
COLLECT_GCC=gfortran
COLLECT_LTO_WRAPPER=/usr/lib/gcc/x86_64-linux-gnu/9/lto-wrapper
OFFLOAD_TARGET_NAMES=nvptx-none:hsa
OFFLOAD_TARGET_DEFAULT=1
Target: x86_64-linux-gnu
Configured with: ../src/configure -v --with-pkgversion='Ubuntu 9.4.0-1ubuntu1~20.04.2' --with-bugurl=file:///usr/share/doc/gcc-9/README.Bugs --enable-languages=c,ada,c++,go,brig,d,fortran,objc,obj-c++,gm2 --prefix=/usr --with-gcc-major-version-only --program-suffix=-9 --program-prefix=x86_64-linux-gnu- --enable-shared --enable-linker-build-id --libexecdir=/usr/lib --without-included-gettext --enable-threads=posix --libdir=/usr/lib --enable-nls --enable-clocale=gnu --enable-libstdcxx-debug --enable-libstdcxx-time=yes --with-default-libstdcxx-abi=new --enable-gnu-unique-object --disable-vtable-verify --enable-plugin --enable-default-pie --with-system-zlib --with-target-system-zlib=auto --enable-objc-gc=auto --enable-multiarch --disable-werror --with-arch-32=i686 --with-abi=m64 --with-multilib-list=m32,m64,mx32 --enable-multilib --with-tune=generic --enable-offload-targets=nvptx-none=/build/gcc-9-9QDOt0/gcc-9-9.4.0/debian/tmp-nvptx/usr,hsa --without-cuda-driver --enable-checking=release --build=x86_64-linux-gnu --host=x86_64-linux-gnu --target=x86_64-linux-gnu
Thread model: posix
gcc version 9.4.0 (Ubuntu 9.4.0-1ubuntu1~20.04.2) 

any suggestions?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: floating-point exceptions: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO ...

That's not an error, it's a "note", I don't think you should be worried at all.

juanma

Member

Registered: 2024-01-24

Posts: 3

Re: floating-point exceptions: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO ...

Thanks Ignacio for the reply.
The calculation stops without finishing. It says that the file example_for_n2.scf.h5 is not there.
The note in the file example_for_n2.err has nothing to do?

Here the error I have

*******************************************************************************************
*                                                                                         *
*                                  Initial HF Calculation                                 *
*                                                                                         *
*******************************************************************************************
Calculating only mean field.
Starting initial orbital calculation.

Starting MOLCAS:
/home/juanma/build/pymolcas -b 1 -f
MOLCAS environment:
MOLCAS_PROJECT:  example_for_n2
MOLCAS_MEM:      2000
WorkDir:         /home/juanma/Azure/DARPA_MOF/molcas_scratch
MOLCAS_NPROCS:   1
OMP_NUM_THREADS: 1
QCMaquis_CPU:    1
Initial orbitals finished.
Traceback (most recent call last):
  File "/home/juanma/Azure/DARPA_MOF/nada/autocas.py", line 147, in <module>
    autocas_results = call_autocas(n2, settings)
  File "/home/juanma/Azure/DARPA_MOF/nada/autocas.py", line 87, in call_autocas
    autocas_workflow.main({
  File "/home/juanma/miniforge3/envs/darpa-mof-env/lib/python3.9/site-packages/scine_autocas/main_functions.py", line 428, in main
    interface.calculate()
  File "/home/juanma/miniforge3/envs/darpa-mof-env/lib/python3.9/site-packages/scine_autocas/interfaces/molcas/__init__.py", line 547, in calculate
    self.run_initial_orbitals()
  File "/home/juanma/miniforge3/envs/darpa-mof-env/lib/python3.9/site-packages/scine_autocas/interfaces/molcas/__init__.py", line 487, in run_initial_orbitals
    self.hdf5_utils.read_hdf5(self.orbital_file)
  File "/home/juanma/miniforge3/envs/darpa-mof-env/lib/python3.9/site-packages/scine_autocas/interfaces/molcas/molcas_hdf5_utils.py", line 147, in read_hdf5
    h5_file = h5py.File(hdf5_file, "r")
  File "/home/juanma/miniforge3/envs/darpa-mof-env/lib/python3.9/site-packages/h5py/_hl/files.py", line 424, in __init__
    fid = make_fid(name, mode, userblock_size,
  File "/home/juanma/miniforge3/envs/darpa-mof-env/lib/python3.9/site-packages/h5py/_hl/files.py", line 190, in make_fid
    fid = h5f.open(name, flags, fapl=fapl)
  File "h5py/_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
  File "h5py/_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
  File "h5py/h5f.pyx", line 96, in h5py.h5f.open
OSError: Unable to open file (unable to open file: name = '/home/juanma/Azure/DARPA_MOF/autocas_project/example_for_n2/initial/example_for_n2.scf.h5', errno = 2, error message = 'No such file or directory', flags = 0, o_flags = 0)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: floating-point exceptions: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO ...

No, the error is what you have in the last line:

OSError: Unable to open file (unable to open file: name = '/home/juanma/Azure/DARPA_MOF/autocas_project/example_for_n2/initial/example_for_n2.scf.h5', errno = 2, error message = 'No such file or directory', flags = 0, o_flags = 0)

juanma

Member

Registered: 2024-01-24

Posts: 3

Re: floating-point exceptions: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO ...

Indeed, is the las line the error, I put the whole output for the context.
that file doesn't exists.
My question is: why is not there? any idea why is not being written or it has to be comuted in some other way? I have no cidea why is the example stoping at this point and what I can do to solve the issue

harrypotter69

Member

Registered: 2024-02-05

Posts: 1

Re: floating-point exceptions: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO ...

its a note bro Sheila

Last edited by harrypotter69 (2024-02-14 18:53:59)