Running DFT error message

I recently installed PSI4(1.3.2) on Linux on my computer(AMD CPU & AMD GPU). While I do not have any problem with ab initio calculation, I encounter problem with running DFT.
I created a input file

 #! DFT
molecule h2o {
He
}
set basis cc-pVDZ
energy('b3lyp')

And I get error looks like this

(base) %%%%%desktop:~/Desktop/Calculation$ psi4
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source             
libgdma.so         00007FB82BA680DC  for__signal_handl     Unknown  Unknown
libpthread-2.30.s  00007FB830884540  Unknown               Unknown  Unknown
libgg.so.1         00007FB82B51A8DB  Unknown               Unknown  Unknown
core.cpython-37m-  00007FB82E7BE1AB  _ZN3psi14BasisFun     Unknown  Unknown
core.cpython-37m-  00007FB82E884404  Unknown               Unknown  Unknown
libiomp5.so        00007FB7EC7A59F3  __kmp_invoke_micr     Unknown  Unknown
libiomp5.so        00007FB7EC7665B2  __kmp_fork_call       Unknown  Unknown
libiomp5.so        00007FB7EC726D60  __kmpc_fork_call      Unknown  Unknown
core.cpython-37m-  00007FB82E883CE9  Unknown               Unknown  Unknown
core.cpython-37m-  00007FB82C6E2FB0  Unknown               Unknown  Unknown
core.cpython-37m-  00007FB82C637FF6  Unknown               Unknown  Unknown
python3.7          000056163B6E7114  _PyMethodDef_RawF     Unknown  Unknown
python3.7          000056163B6E7231  _PyCFunction_Fast     Unknown  Unknown
python3.7          000056163B74BE8F  _PyEval_EvalFrame     Unknown  Unknown
python3.7          000056163B6E668B  _PyFunction_FastC     Unknown  Unknown
python3.7          000056163B747260  _PyEval_EvalFrame     Unknown  Unknown
python3.7          000056163B6E668B  _PyFunction_FastC     Unknown  Unknown
python3.7          000056163B747260  _PyEval_EvalFrame     Unknown  Unknown
python3.7          000056163B6A06F9  _PyEval_EvalCodeW     Unknown  Unknown
python3.7          000056163B6A1A30  _PyFunction_FastC     Unknown  Unknown
python3.7          000056163B7489F5  _PyEval_EvalFrame     Unknown  Unknown
python3.7          000056163B6A06F9  _PyEval_EvalCodeW     Unknown  Unknown
python3.7          000056163B6A1A30  _PyFunction_FastC     Unknown  Unknown
python3.7          000056163B7489F5  _PyEval_EvalFrame     Unknown  Unknown
python3.7          000056163B6A06F9  _PyEval_EvalCodeW     Unknown  Unknown
python3.7          000056163B6E6917  _PyFunction_FastC     Unknown  Unknown
python3.7          000056163B746FD6  _PyEval_EvalFrame     Unknown  Unknown
python3.7          000056163B6A06F9  _PyEval_EvalCodeW     Unknown  Unknown
python3.7          000056163B6A15F4  PyEval_EvalCodeEx     Unknown  Unknown
python3.7          000056163B6A161C  PyEval_EvalCode       Unknown  Unknown
python3.7          000056163B7A2974  Unknown               Unknown  Unknown
python3.7          000056163B7ADBDD  PyRun_StringFlags     Unknown  Unknown
python3.7          000056163B756854  Unknown               Unknown  Unknown
python3.7          000056163B6E6F99  _PyMethodDef_RawF     Unknown  Unknown
python3.7          000056163B6E7231  _PyCFunction_Fast     Unknown  Unknown
python3.7          000056163B74B324  _PyEval_EvalFrame     Unknown  Unknown
python3.7          000056163B6A06F9  _PyEval_EvalCodeW     Unknown  Unknown
python3.7          000056163B6A15F4  PyEval_EvalCodeEx     Unknown  Unknown
python3.7          000056163B6A161C  PyEval_EvalCode       Unknown  Unknown
python3.7          000056163B7A2974  Unknown               Unknown  Unknown
python3.7          000056163B7ACCF1  PyRun_FileExFlags     Unknown  Unknown
python3.7          000056163B7ACEE3  PyRun_SimpleFileE     Unknown  Unknown
python3.7          000056163B7ADF95  Unknown               Unknown  Unknown
python3.7          000056163B7AE0BC  _Py_UnixMain          Unknown  Unknown
libc-2.30.so       00007FB8306A51E3  __libc_start_main     Unknown  Unknown
python3.7          000056163B756990  Unknown               Unknown  Unknown

Above input works for hf by swapping to ‘scf’. Am I missing something here? Thank you very much for your help.

First, I added backticks to your post. In future, please enclose all code-snippets in triple backticks (```), so that the forum knows to render them as code.

Your input file should work with no problems. How did you install Psi onto your computer? Did you use a pre-built installer? A conda package? Did you build it from source yourself?

1 Like

Thank you for the reply. I installed psi4 through the official Ubuntu apt repositories.

The PSI4 team does not maintain the ubuntu packages, but check maybe check if the python versions are compatible.

https://packages.ubuntu.com/xenial/psi4 tells python2.7 was used to build it, but your error message shows python 3.7. That won’t work well together.

Best to install psi4 through the official installer (aka conda binaries). Then you also get a fast BLAS library.

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The version of Psi4 available on Xenial is much earlier than 1.3.2, so I imagine that isn’t the version he’s using. focal or groovy are more likely.

Obligatory @loriab ping, since a build issue is the only cause of this bug that I can imagine. She may have seen this before.

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Thank you very much for all reply. I tried several binary installation from http://psicode.org/ and my setup worked with the instruction in download. The DFT code above worked. I wish I can buy you all a beer. :slight_smile:

You’re welcome!

I’m going to mark this hokru’s post as solving the issue. In future, you can do that yourself by clicking on the checkbox in the bottom-right of each post.

1 Like