Task 33800666

Stderr output

<core_client_version>7.18.1</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
13:27:05 (1270448): wrapper (7.7.26016): starting
13:27:44 (1270448): wrapper (7.7.26016): starting
13:27:44 (1270448): wrapper: running bin/python (bin/conda-unpack)
13:27:45 (1270448): bin/python exited; CPU time 0.332614
13:27:45 (1270448): wrapper: running bin/tar (xjvf input.tar.bz2)
13:27:46 (1270448): bin/tar exited; CPU time 0.004436
13:27:46 (1270448): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/1/bin
+++ dirname /var/lib/boinc-client/slots/1/bin
++ local full_path_env=/var/lib/boinc-client/slots/1
+++ basename /var/lib/boinc-client/slots/1
++ local env_name=1
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/1
++ CONDA_PREFIX=/var/lib/boinc-client/slots/1
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/1/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(1) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/1/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/1/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/1:/var/lib/boinc-client/slots/1/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/1:/var/lib/boinc-client/slots/1/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc-client/slots/1/tmp
+ TMP=/var/lib/boinc-client/slots/1/tmp
+ mkdir -p /var/lib/boinc-client/slots/1/tmp
+ export OMP_NUM_THREADS=1
+ OMP_NUM_THREADS=1
+ export CUDA_VISIBLE_DEVICES=1
+ CUDA_VISIBLE_DEVICES=1
+ export CUPY_CUDA_LIB_PATH=/var/lib/boinc-client/slots/1/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc-client/slots/1/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc-client/slots/1/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.')
/var/lib/boinc-client/slots/1/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, '
/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/pyscf/gto/mole.py:1280: UserWarning: Function mol.dumps drops attribute charge because it is not JSON-serializable
  warnings.warn(msg)
CUDA Error of gen grids: no kernel image is available for execution on the device
Traceback (most recent call last):
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/df/df_jk.py", line 63, in init_workflow
    rks.initialize_grids(mf, mf.mol, dm0)
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/dft/rks.py", line 72, in initialize_grids
    ks.grids.build()
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/dft/gen_grid.py", line 547, in build
    self.coords, self.weights = self.get_partition(
                                ^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/1/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 "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/dft/gen_grid.py", line 336, in get_partition
    pbecke = gen_grids_partition(atm_coords, coords, a)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/dft/gen_grid.py", line 202, in gen_grids_partition
    raise RuntimeError('CUDA Error')
RuntimeError: CUDA Error

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/pyscf/lib/misc.py", line 1094, in __exit__
    handler.result()
  File "/var/lib/boinc-client/slots/1/lib/python3.11/concurrent/futures/_base.py", line 456, in result
    return self.__get_result()
           ^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/1/lib/python3.11/concurrent/futures/_base.py", line 401, in __get_result
    raise self._exception
  File "/var/lib/boinc-client/slots/1/lib/python3.11/concurrent/futures/thread.py", line 58, in run
    result = self.fn(*self.args, **self.kwargs)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/df/df_jk.py", line 43, in build_df
    mf.with_df.build()
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/df/df.py", line 85, in build
    intopt.build(direct_scf_tol, diag_block_with_triu=False, aosym=True, group_size=256)
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/df/int3c2e.py", line 239, in build
    self.cart2sph = block_c2s_diag(ncart, nsph, self.angular, l_ctr_counts)
                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/lib/cupy_helper.py", line 208, in block_c2s_diag
    raise RuntimeError('failed in block_diag kernel')
RuntimeError: failed in block_diag kernel

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "/var/lib/boinc-client/slots/1/compute_dft.py", line 125, in <module>
    e,f,dip,q = compute_gpu(mol)
                ^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/1/compute_dft.py", line 32, in compute_gpu
    e_dft = mf.kernel()  # compute total energy
            ^^^^^^^^^^^
  File "<string>", line 2, in kernel
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/scf/hf.py", line 586, in scf
    _kernel(self, self.conv_tol, self.conv_tol_grad,
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/scf/hf.py", line 393, in _kernel
    mf.init_workflow(dm0=dm)
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/df/df_jk.py", line 56, in init_workflow
    with lib.call_in_background(build_df) as build:
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/pyscf/lib/misc.py", line 1096, in __exit__
    raise ThreadRuntimeError('Error on thread %s:\n%s' % (self, e))
pyscf.lib.misc.ThreadRuntimeError: Error on thread <pyscf.lib.misc.call_in_background object at 0x7fd8958d0b50>:
failed in block_diag kernel
Exception ignored in: <function VHFOpt.__del__ at 0x7fd8367f1c60>
Traceback (most recent call last):
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/df/int3c2e.py", line 176, in __del__
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/df/int3c2e.py", line 171, in clear
TypeError: byref() argument must be a ctypes instance, not 'NoneType'
13:27:52 (1270448): bin/bash exited; CPU time 4.903695
13:27:52 (1270448): app exit status: 0x1
13:27:52 (1270448): called boinc_finish(195)

</stderr_txt>
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