Task 33800465

Stderr output

<core_client_version>7.20.5</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
14:32:36 (454844): wrapper (7.7.26016): starting
14:33:14 (454844): wrapper (7.7.26016): starting
14:33:14 (454844): wrapper: running bin/python (bin/conda-unpack)
14:33:18 (454844): bin/python exited; CPU time 0.179022
14:33:18 (454844): wrapper: running bin/tar (xjvf input.tar.bz2)
14:33:19 (454844): bin/tar exited; CPU time 0.001649
14:33:19 (454844): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/23/bin
+++ dirname /var/lib/boinc-client/slots/23/bin
++ local full_path_env=/var/lib/boinc-client/slots/23
+++ basename /var/lib/boinc-client/slots/23
++ local env_name=23
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/23
++ CONDA_PREFIX=/var/lib/boinc-client/slots/23
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/23/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(23) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/23/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/23/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/23:/var/lib/boinc-client/slots/23/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/23:/var/lib/boinc-client/slots/23/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/23/tmp
+ TMP=/var/lib/boinc-client/slots/23/tmp
+ mkdir -p /var/lib/boinc-client/slots/23/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/23/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc-client/slots/23/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc-client/slots/23/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/23/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/23/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 GINTfill_int3c2e_kernel: out of memory
Traceback (most recent call last):
  File "/var/lib/boinc-client/slots/23/lib/python3.11/site-packages/pyscf/lib/misc.py", line 1094, in __exit__
    handler.result()
  File "/var/lib/boinc-client/slots/23/lib/python3.11/concurrent/futures/_base.py", line 456, in result
    return self.__get_result()
           ^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/23/lib/python3.11/concurrent/futures/_base.py", line 401, in __get_result
    raise self._exception
  File "/var/lib/boinc-client/slots/23/lib/python3.11/concurrent/futures/thread.py", line 58, in run
    result = self.fn(*self.args, **self.kwargs)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/23/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/23/lib/python3.11/site-packages/gpu4pyscf/df/df.py", line 102, in build
    self._cderi = cholesky_eri_gpu(intopt, mol, auxmol, self.cd_low, omega=omega)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/23/lib/python3.11/site-packages/gpu4pyscf/df/df.py", line 254, in cholesky_eri_gpu
    int3c2e.get_int3c2e_slice(intopt, cp_ij_id, cp_kl_id, out=ints_slices[k0:k1], omega=omega)
  File "/var/lib/boinc-client/slots/23/lib/python3.11/site-packages/gpu4pyscf/df/int3c2e.py", line 1257, in get_int3c2e_slice
    raise RuntimeError('GINT_fill_int2e failed')
RuntimeError: GINT_fill_int2e failed

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "/var/lib/boinc-client/slots/23/compute_dft.py", line 125, in <module>
    e,f,dip,q = compute_gpu(mol)
                ^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/23/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/23/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/23/lib/python3.11/site-packages/gpu4pyscf/scf/hf.py", line 393, in _kernel
    mf.init_workflow(dm0=dm)
  File "/var/lib/boinc-client/slots/23/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/23/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 0x7fa7e7ae3f10>:
GINT_fill_int2e failed
14:34:42 (454844): bin/bash exited; CPU time 8.906076
14:34:42 (454844): app exit status: 0x1
14:34:42 (454844): called boinc_finish(195)

</stderr_txt>
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