Task 33732001

Stderr output

<core_client_version>7.16.16</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
16:13:07 (101200): wrapper (7.7.26016): starting
16:13:58 (101200): wrapper (7.7.26016): starting
16:13:58 (101200): wrapper: running bin/python (bin/conda-unpack)
16:13:59 (101200): bin/python exited; CPU time 0.430526
16:13:59 (101200): wrapper: running bin/tar (xjvf input.tar.bz2)
16:14:00 (101200): bin/tar exited; CPU time 0.004561
16:14:00 (101200): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/mnt/data/boinc-client/slots/24/bin
+++ dirname /mnt/data/boinc-client/slots/24/bin
++ local full_path_env=/mnt/data/boinc-client/slots/24
+++ basename /mnt/data/boinc-client/slots/24
++ local env_name=24
++ '[' -n '' ']'
++ export CONDA_PREFIX=/mnt/data/boinc-client/slots/24
++ CONDA_PREFIX=/mnt/data/boinc-client/slots/24
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/mnt/data/boinc-client/slots/24/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(24) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/mnt/data/boinc-client/slots/24/etc/conda/activate.d
++ '[' -d /mnt/data/boinc-client/slots/24/etc/conda/activate.d ']'
+ export PATH=/mnt/data/boinc-client/slots/24:/mnt/data/boinc-client/slots/24/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/mnt/data/boinc-client/slots/24:/mnt/data/boinc-client/slots/24/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/mnt/data/boinc-client/slots/24/tmp
+ TMP=/mnt/data/boinc-client/slots/24/tmp
+ mkdir -p /mnt/data/boinc-client/slots/24/tmp
+ export CUPY_CUDA_LIB_PATH=/mnt/data/boinc-client/slots/24/cupy
+ CUPY_CUDA_LIB_PATH=/mnt/data/boinc-client/slots/24/cupy
+ echo 'Running PySCF'
+ python compute_dft.py .
/mnt/data/boinc-client/slots/24/lib/python3.11/site-packages/gpu4pyscf/lib/cutensor.py:174: UserWarning: using cupy as the tensor contraction engine.
  warnings.warn(f'using {contract_engine} as the tensor contraction engine.')
/mnt/data/boinc-client/slots/24/lib/python3.11/site-packages/pyscf/dft/libxc.py:771: UserWarning: Since PySCF-2.3, B3LYP (and B3P86) are changed to the VWN-RPA variant, corresponding to the original definition by Stephens et al. (issue 1480) and the same as the B3LYP functional in Gaussian. To restore the VWN5 definition, you can put the setting "B3LYP_WITH_VWN5 = True" in pyscf_conf.py
  warnings.warn('Since PySCF-2.3, B3LYP (and B3P86) are changed to the VWN-RPA variant, '
CUDA Error of gen grids: no kernel image is available for execution on the device
Traceback (most recent call last):
  File "/mnt/data/boinc-client/slots/24/compute_dft.py", line 52, in <module>
    e,f = compute_gpu(mol)
          ^^^^^^^^^^^^^^^^
  File "/mnt/data/boinc-client/slots/24/compute_dft.py", line 15, in compute_gpu
    e_dft = mf.kernel()  # compute total energy
            ^^^^^^^^^^^
  File "<string>", line 2, in kernel
  File "/mnt/data/boinc-client/slots/24/lib/python3.11/site-packages/gpu4pyscf/scf/hf.py", line 586, in scf
    _kernel(self, self.conv_tol, self.conv_tol_grad,
  File "/mnt/data/boinc-client/slots/24/lib/python3.11/site-packages/gpu4pyscf/scf/hf.py", line 400, in _kernel
    vhf = mf.get_veff(mol, dm)
          ^^^^^^^^^^^^^^^^^^^^
  File "/mnt/data/boinc-client/slots/24/lib/python3.11/site-packages/gpu4pyscf/dft/rks.py", line 127, in get_veff
    initialize_grids(ks, mol, dm)
  File "/mnt/data/boinc-client/slots/24/lib/python3.11/site-packages/gpu4pyscf/dft/rks.py", line 72, in initialize_grids
    ks.grids.build()
  File "/mnt/data/boinc-client/slots/24/lib/python3.11/site-packages/gpu4pyscf/dft/gen_grid.py", line 547, in build
    self.coords, self.weights = self.get_partition(
                                ^^^^^^^^^^^^^^^^^^^
  File "/mnt/data/boinc-client/slots/24/lib/python3.11/site-packages/gpu4pyscf/dft/gen_grid.py", line 596, in get_partition
    return get_partition(mol, atom_grids_tab, radii_adjust, atomic_radii,
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/mnt/data/boinc-client/slots/24/lib/python3.11/site-packages/gpu4pyscf/dft/gen_grid.py", line 336, in get_partition
    pbecke = gen_grids_partition(atm_coords, coords, a)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/mnt/data/boinc-client/slots/24/lib/python3.11/site-packages/gpu4pyscf/dft/gen_grid.py", line 202, in gen_grids_partition
    raise RuntimeError('CUDA Error')
RuntimeError: CUDA Error
16:14:08 (101200): bin/bash exited; CPU time 6.667717
16:14:08 (101200): app exit status: 0x1
16:14:08 (101200): called boinc_finish(195)

</stderr_txt>
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