Task 33793602

Stderr output

<core_client_version>7.22.1</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
19:08:46 (77): wrapper (7.7.26016): starting
19:09:18 (77): wrapper (7.7.26016): starting
19:09:18 (77): wrapper: running bin/python (bin/conda-unpack)
19:09:19 (77): bin/python exited; CPU time 0.174249
19:09:19 (77): wrapper: running bin/tar (xjvf input.tar.bz2)
19:09:20 (77): bin/tar exited; CPU time 0.002087
19:09:20 (77): wrapper: running bin/bash (run.sh)
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/home/pedro/slots/0/bin
+++ dirname /home/pedro/slots/0/bin
++ local full_path_env=/home/pedro/slots/0
+++ basename /home/pedro/slots/0
++ local env_name=0
++ '[' -n '' ']'
++ export CONDA_PREFIX=/home/pedro/slots/0
++ CONDA_PREFIX=/home/pedro/slots/0
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/home/pedro/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(0) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/home/pedro/slots/0/etc/conda/activate.d
++ '[' -d /home/pedro/slots/0/etc/conda/activate.d ']'
+ export PATH=/home/pedro/slots/0:/home/pedro/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/home/pedro/slots/0:/home/pedro/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/home/pedro/slots/0/tmp
+ TMP=/home/pedro/slots/0/tmp
+ mkdir -p /home/pedro/slots/0/tmp
+ export OMP_NUM_THREADS=1
+ OMP_NUM_THREADS=1
+ export CUDA_VISIBLE_DEVICES=0
+ CUDA_VISIBLE_DEVICES=0
+ export CUPY_CUDA_LIB_PATH=/home/pedro/slots/0/cupy
+ CUPY_CUDA_LIB_PATH=/home/pedro/slots/0/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
Traceback (most recent call last):
  File "/home/pedro/slots/0/lib/python3.11/site-packages/cupy/__init__.py", line 17, in <module>
    from cupy import _core  # NOQA
    ^^^^^^^^^^^^^^^^^^^^^^
  File "/home/pedro/slots/0/lib/python3.11/site-packages/cupy/_core/__init__.py", line 3, in <module>
    from cupy._core import core  # NOQA
    ^^^^^^^^^^^^^^^^^^^^^^^^^^^
ImportError: libcuda.so.1: cannot open shared object file: No such file or directory

The above exception was the direct cause of the following exception:

Traceback (most recent call last):
  File "/home/pedro/slots/0/compute_dft.py", line 12, in <module>
    from gpu4pyscf.dft import rks as gpu_rks
  File "/home/pedro/slots/0/lib/python3.11/site-packages/gpu4pyscf/__init__.py", line 1, in <module>
    from . import lib, grad, hessian, solvent, scf, dft
  File "/home/pedro/slots/0/lib/python3.11/site-packages/gpu4pyscf/lib/__init__.py", line 18, in <module>
    from gpu4pyscf.lib import diis
  File "/home/pedro/slots/0/lib/python3.11/site-packages/gpu4pyscf/lib/diis.py", line 25, in <module>
    import cupy
  File "/home/pedro/slots/0/lib/python3.11/site-packages/cupy/__init__.py", line 19, in <module>
    raise ImportError(f'''
ImportError: 
================================================================
Failed to import CuPy.

If you installed CuPy via wheels (cupy-cudaXXX or cupy-rocm-X-X), make sure that the package matches with the version of CUDA or ROCm installed.

On Linux, you may need to set LD_LIBRARY_PATH environment variable depending on how you installed CUDA/ROCm.
On Windows, try setting CUDA_PATH environment variable.

Check the Installation Guide for details:
  https://docs.cupy.dev/en/latest/install.html

Original error:
  ImportError: libcuda.so.1: cannot open shared object file: No such file or directory
================================================================

19:09:22 (77): bin/bash exited; CPU time 0.922713
19:09:22 (77): app exit status: 0x1
19:09:22 (77): called boinc_finish(195)

</stderr_txt>
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