Hello,
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("""
O
H 1 0.96
H 1 0.96 2 104.5
""")
psi4.set_options({'reference': 'uhf'})
psi4.energy('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