Task 33788068

Stderr output

<core_client_version>7.14.2</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
12:22:14 (18483): wrapper (7.7.26016): starting
12:22:47 (18483): wrapper (7.7.26016): starting
12:22:47 (18483): wrapper: running bin/python (bin/conda-unpack)
12:22:50 (18483): bin/python exited; CPU time 0.240611
12:22:50 (18483): wrapper: running bin/tar (xjvf input.tar.bz2)
12:22:51 (18483): bin/tar exited; CPU time 0.005114
12:22:51 (18483): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/4/bin
+++ dirname /var/lib/boinc-client/slots/4/bin
++ local full_path_env=/var/lib/boinc-client/slots/4
+++ basename /var/lib/boinc-client/slots/4
++ local env_name=4
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/4
++ CONDA_PREFIX=/var/lib/boinc-client/slots/4
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/4/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(4) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/4/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/4/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/4:/var/lib/boinc-client/slots/4/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/4:/var/lib/boinc-client/slots/4/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/4/tmp
+ TMP=/var/lib/boinc-client/slots/4/tmp
+ mkdir -p /var/lib/boinc-client/slots/4/tmp
+ export OMP_NUM_THREADS=1
+ OMP_NUM_THREADS=1
+ export CUDA_VISIBLE_DEVICES=0
+ CUDA_VISIBLE_DEVICES=0
+ export CUPY_CUDA_LIB_PATH=/var/lib/boinc-client/slots/4/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc-client/slots/4/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc-client/slots/4/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/4/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/4/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)
Traceback (most recent call last):
  File "/var/lib/boinc-client/slots/4/lib/python3.11/site-packages/cupy/cuda/compiler.py", line 253, in _jitify_prep
    name, options, headers, include_names = jitify.jitify(source, options)
                                            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "cupy/cuda/jitify.pyx", line 63, in cupy.cuda.jitify.jitify
  File "cupy/cuda/jitify.pyx", line 88, in cupy.cuda.jitify.jitify
RuntimeError: Runtime compilation failed

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "/var/lib/boinc-client/slots/4/compute_dft.py", line 125, in <module>
    e,f,dip,q = compute_gpu(mol)
                ^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/4/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/4/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/4/lib/python3.11/site-packages/gpu4pyscf/scf/hf.py", line 393, in _kernel
    mf.init_workflow(dm0=dm)
  File "/var/lib/boinc-client/slots/4/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/4/lib/python3.11/site-packages/gpu4pyscf/dft/rks.py", line 80, in initialize_grids
    ks.grids = prune_small_rho_grids_(ks, ks.mol, dm, ks.grids)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/4/lib/python3.11/site-packages/gpu4pyscf/dft/rks.py", line 49, in prune_small_rho_grids_
    logger.debug(grids, 'Drop grids %d', grids.weights.size - cupy.count_nonzero(idx))
                                                              ^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/4/lib/python3.11/site-packages/cupy/_sorting/count.py", line 24, in count_nonzero
    return _count_nonzero(a, axis=axis)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "cupy/_core/_reduction.pyx", line 608, in cupy._core._reduction._SimpleReductionKernel.__call__
  File "cupy/_core/_reduction.pyx", line 364, in cupy._core._reduction._AbstractReductionKernel._call
  File "cupy/_core/_cub_reduction.pyx", line 701, in cupy._core._cub_reduction._try_to_call_cub_reduction
  File "cupy/_core/_cub_reduction.pyx", line 538, in cupy._core._cub_reduction._launch_cub
  File "cupy/_core/_cub_reduction.pyx", line 473, in cupy._core._cub_reduction._cub_two_pass_launch
  File "cupy/_util.pyx", line 64, in cupy._util.memoize.decorator.ret
  File "cupy/_core/_cub_reduction.pyx", line 246, in cupy._core._cub_reduction._SimpleCubReductionKernel_get_cached_function
  File "cupy/_core/_cub_reduction.pyx", line 231, in cupy._core._cub_reduction._create_cub_reduction_function
  File "cupy/_core/core.pyx", line 2251, in cupy._core.core.compile_with_cache
  File "/var/lib/boinc-client/slots/4/lib/python3.11/site-packages/cupy/cuda/compiler.py", line 496, in _compile_module_with_cache
    return _compile_with_cache_cuda(
           ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/4/lib/python3.11/site-packages/cupy/cuda/compiler.py", line 574, in _compile_with_cache_cuda
    ptx, mapping = compile_using_nvrtc(
                   ^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/4/lib/python3.11/site-packages/cupy/cuda/compiler.py", line 322, in compile_using_nvrtc
    return _compile(source, options, cu_path,
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/4/lib/python3.11/site-packages/cupy/cuda/compiler.py", line 287, in _compile
    options, headers, include_names = _jitify_prep(
                                      ^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/4/lib/python3.11/site-packages/cupy/cuda/compiler.py", line 260, in _jitify_prep
    raise JitifyException(str(cex))
cupy.cuda.compiler.JitifyException: Runtime compilation failed
12:24:20 (18483): bin/bash exited; CPU time 17.132045
12:24:20 (18483): app exit status: 0x1
12:24:20 (18483): called boinc_finish(195)

</stderr_txt>
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