Segmentation fault error running the basic H2O scf energy example


I have a segmentation fault error as soon as i run psi4.

Here are some details:

I just used the following command line to install psi4 in a new conda environment:

mamba install psi4 python=3.12 -c conda-forge

obtained from: Install v1.9.1+ | Installs

the version of PSI4 is 1.9.1.

I am trying to run one of the most basic inputs found on the website:

#!/usr/bin/env python
import sys 
import os
import time

import psi4

psi4.set_memory('1000 MB')

h2o = psi4.geometry("""
H 1 0.96
H 1 0.96 2 104.5

psi4.set_options({'reference': 'uhf'})'scf/6-31G*')

but as soon as the script is sent i get the following output and error:

  Memory set to 953.674 MiB by Python driver.

Scratch directory: /home/user/projects/test_psi4/
   => Libint2 <=

    Primary   basis highest AM E, G, H:  6, 6, 3
    Auxiliary basis highest AM E, G, H:  7, 7, 4
    Onebody   basis highest AM E, G, H:  -, -, -
    Solid Harmonics ordering:            Gaussian

*** tstart() called on dario-work
*** at Thu Mar  7 09:54:30 2024

   => Loading Basis Set <=

    Name: 6-31G*
    Role: ORBITAL
    Keyword: BASIS
    atoms 1   entry O          line   145 file /home/user/local/miniforge3/envs/work/share/psi4/basis/6-31gs.gbs 
    atoms 2-3 entry H          line    44 file /home/user/local/miniforge3/envs/work/share/psi4/basis/6-31gs.gbs 

Segmentation fault (core dumped)

is there any known solution or alternative?

Thank you in advance.

Also, packages in environment:

# Name                    Version                   Build  Channel
_libgcc_mutex             0.1                 conda_forge    conda-forge
_openmp_mutex             4.5                  2_kmp_llvm    conda-forge
annotated-types           0.6.0              pyhd8ed1ab_0    conda-forge
bzip2                     1.0.8                hd590300_5    conda-forge
ca-certificates           2024.2.2             hbcca054_0    conda-forge
dkh                       1.2                  hd59d2e7_0    conda-forge
gau2grid                  2.0.7                h0b41bf4_2    conda-forge
gtest                     1.14.0               h00ab1b0_1    conda-forge
icu                       73.2                 h59595ed_0    conda-forge
ld_impl_linux-64          2.40                 h41732ed_0    conda-forge
libblas                   3.9.0            20_linux64_mkl    conda-forge
libcblas                  3.9.0            20_linux64_mkl    conda-forge
libecpint                 1.0.7               h3ecfda7_10    conda-forge
libexpat                  2.6.1                h59595ed_0    conda-forge
libffi                    3.4.2                h7f98852_5    conda-forge
libgcc-ng                 13.2.0               h807b86a_5    conda-forge
libgfortran-ng            13.2.0               h69a702a_5    conda-forge
libgfortran5              13.2.0               ha4646dd_5    conda-forge
libhwloc                  2.9.3           default_h554bfaf_1009    conda-forge
libiconv                  1.17                 hd590300_2    conda-forge
libint                    2.9.0                h9bbc0ff_0    conda-forge
liblapack                 3.9.0            20_linux64_mkl    conda-forge
libnsl                    2.0.1                hd590300_0    conda-forge
libpcm                    1.2.3                h4175798_8    conda-forge
libsqlite                 3.45.1               h2797004_0    conda-forge
libstdcxx-ng              13.2.0               h7e041cc_5    conda-forge
libuuid                   2.38.1               h0b41bf4_0    conda-forge
libxc-c                   6.2.2            cpu_h1b64f48_4    conda-forge
libxcrypt                 4.4.36               hd590300_1    conda-forge
libxml2                   2.12.5               h232c23b_0    conda-forge
libzlib                   1.2.13               hd590300_5    conda-forge
llvm-openmp               17.0.6               h4dfa4b3_0    conda-forge
mkl                       2023.2.0         h84fe81f_50496    conda-forge
msgpack-python            1.0.7           py312h8572e83_0    conda-forge
ncurses                   6.4                  h59595ed_2    conda-forge
networkx                  3.2.1              pyhd8ed1ab_0    conda-forge
numpy                     1.26.4          py312heda63a1_0    conda-forge
openssl                   3.2.1                hd590300_0    conda-forge
optking                   0.2.1              pyhd8ed1ab_0    conda-forge
pcmsolver                 1.2.3                      py_8    conda-forge
pint                      0.23               pyhd8ed1ab_0    conda-forge
pip                       24.0               pyhd8ed1ab_0    conda-forge
psi4                      1.9.1           py312hef1bf4d_0    conda-forge
psutil                    5.9.8           py312h98912ed_0    conda-forge
pugixml                   1.14                 h59595ed_0    conda-forge
py-cpuinfo                9.0.0              pyhd8ed1ab_0    conda-forge
pybind11-abi              4                    hd8ed1ab_3    conda-forge
pydantic                  2.6.3              pyhd8ed1ab_0    conda-forge
pydantic-core             2.16.3          py312h4b3b743_0    conda-forge
python                    3.12.2          hab00c5b_0_cpython    conda-forge
python_abi                3.12                    4_cp312    conda-forge
pyyaml                    6.0.1           py312h98912ed_1    conda-forge
qcelemental               0.27.1             pyhd8ed1ab_0    conda-forge
qcengine                  0.29.0             pyhd8ed1ab_0    conda-forge
readline                  8.2                  h8228510_1    conda-forge
scipy                     1.12.0          py312heda63a1_2    conda-forge
setuptools                69.1.1             pyhd8ed1ab_0    conda-forge
tbb                       2021.11.0            h00ab1b0_1    conda-forge
tk                        8.6.13          noxft_h4845f30_101    conda-forge
typing-extensions         4.10.0               hd8ed1ab_0    conda-forge
typing_extensions         4.10.0             pyha770c72_0    conda-forge
tzdata                    2024a                h0c530f3_0    conda-forge
wheel                     0.42.0             pyhd8ed1ab_0    conda-forge
xz                        5.2.6                h166bdaf_0    conda-forge
yaml                      0.2.5                h7f98852_2    conda-forge
zstd                      1.5.5                hfc55251_0    conda-forge

There was recently a compatibility issue between the libint2 and psi4 builds that were on conda-forge. (See psi4 1.9.1 is currently incompatible with `main` version of libint (2.9.0) ยท Issue #3144 ยท psi4/psi4 ยท GitHub).

The issue should be fixed now. Try re-installing psi4 to a new conda environment.

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