Task 33732741

Stderr output

<core_client_version>7.16.16</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
15:59:09 (502709): wrapper (7.7.26016): starting
15:59:29 (502709): wrapper (7.7.26016): starting
15:59:29 (502709): wrapper: running bin/python (bin/conda-unpack)
15:59:30 (502709): bin/python exited; CPU time 0.138501
15:59:30 (502709): wrapper: running bin/tar (xjvf input.tar.bz2)
15:59:31 (502709): bin/tar exited; CPU time 0.002255
15:59:31 (502709): 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 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 _ctx_lock because it is not JSON-serializable
  warnings.warn(msg)
CUDA Error of GINTint2e_jk_kernel_nabla1i: out of memory
Traceback (most recent call last):
  File "/var/lib/boinc-client/slots/1/compute_dft.py", line 52, in <module>
    e,f = compute_gpu(mol)
          ^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/1/compute_dft.py", line 17, in compute_gpu
    g_dft = g.kernel()   # compute analytical gradient
            ^^^^^^^^^^
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/pyscf/grad/rhf.py", line 415, in kernel
    de = self.grad_elec(mo_energy, mo_coeff, mo_occ, atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/grad/rhf.py", line 523, in grad_elec
    dvhf = mf_grad.get_veff(mol, dm0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/grad/rks.py", line 105, in _get_veff
    vj, vk = ks_grad.get_jk(mol, dm)
             ^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/grad/rhf.py", line 440, in _get_jk
    vj, vk = get_jk(mol, dm, hermi, vhfopt, with_j, with_k, omega, verbose=log)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/grad/rhf.py", line 395, in get_jk
    raise RuntimeError(detail)
RuntimeError: CUDA Error for (fd|ff)
16:02:38 (502709): bin/bash exited; CPU time 184.591170
16:02:38 (502709): app exit status: 0x1
16:02:38 (502709): called boinc_finish(195)

</stderr_txt>
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