What is '__svml_ceil2' ?

[여강모]

When I want to calculate the aenet-md.py that the aenet python interface.

there is error messages like this.

$ aenet-md.py input.json 

/home/kmyeo/.local/lib/python3.7/site-packages/ase/calculators/neighborlist.py:5: UserWarning: Moved to ase.neighborlist

  warnings.warn('Moved to ase.neighborlist')

Traceback (most recent call last):

  File "/home/kmyeo/.local/bin/aenet-md.py", line 4, in <module>

    __import__('pkg_resources').run_script('aenet==0.1.0a1', 'aenet-md.py')

  File "/usr/local/lib/python3.7/site-packages/pkg_resources/__init__.py", line 658, in run_script

    self.require(requires)[0].run_script(script_name, ns)

  File "/usr/local/lib/python3.7/site-packages/pkg_resources/__init__.py", line 1438, in run_script

    exec(code, namespace, namespace)

  File "/home/kmyeo/.local/lib/python3.7/site-packages/aenet-0.1.0a1-py3.7-linux-x86_64.egg/EGG-INFO/scripts/aenet-md.py", line 42, in <module>

    from aenet.ase_calculator import ANNCalculator

  File "/home/kmyeo/.local/lib/python3.7/site-packages/aenet-0.1.0a1-py3.7-linux-x86_64.egg/aenet/ase_calculator.py", line 24, in <module>

    from aenet.core import ANNPotentials

ImportError: /home/kmyeo/.local/lib/python3.7/site-packages/aenet-0.1.0a1-py3.7-linux-x86_64.egg/aenet/core.cpython-37m-x86_64-linux-gnu.so: undefined symbol: __svml_ceil2

What is the __svml_ceil2 ?

I did a search the __svml_ceil2.

$ grep -r "__svml_ceil2" ~/aenet/*

Binary file /home/kmyeo/aenet/aenet-2.0.3/python3/build/lib.linux-x86_64-3.7/aenet/core.cpython-37m-x86_64-linux-gnu.so matches

Binary file /home/kmyeo/aenet/aenet-2.0.3/python3/aenet/core.cpython-37m-x86_64-linux-gnu.so matches

Binary file /home/kmyeo/aenet/aenet-2.0.3/bin/generate.x-2.0.3-ifort_intelmpi matches

Binary file /home/kmyeo/aenet/aenet-2.0.3/bin/predict.x-2.0.3-ifort_intelmpi matches

Binary file /home/kmyeo/aenet/aenet-2.0.3/bin/train.x-2.0.3-ifort_intelmpi matches

Binary file /home/kmyeo/aenet/aenet-2.0.3/src/libaenet.a matches

Binary file /home/kmyeo/aenet/aenet-2.0.3/src/libaenet.so matches

Binary file /home/kmyeo/aenet/aenet-2.0.3/src/optimize.o matches

Binary file /home/kmyeo/aenet/aenet-2.0.3/src/optimize_pic.o matches

plese help. 

Thank you.

[VAIDISH SUMARIA]

Did you find out what was wrong? I am getting the same error. 

Thanks 

[Nongnuch Artrith]

Dear 여강모 and Vaidish,

The first warning is due to a change in ASE.  In recent versions of ASE, the neighborlist routine has been moved to a different module.  For now, this should just be a warning and the script should still work.

The error (ImportError) indicates that the aenet library has not been correctly compiled.  I am not familiar with the “svml_ceil2” routine, but I suspect that the aenet library was not compiled with the same compiler as Python.  In general, I recommend using the GNU compilers to build the library and the Python module.

Best,

Nong