Task 33731883

Stderr output

<core_client_version>7.19.0</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
09:13:37 (423293): wrapper (7.7.26016): starting
09:14:16 (423293): wrapper (7.7.26016): starting
09:14:16 (423293): wrapper: running bin/python (bin/conda-unpack)
09:14:17 (423293): bin/python exited; CPU time 0.259068
09:14:17 (423293): wrapper: running bin/tar (xjvf input.tar.bz2)
09:14:18 (423293): bin/tar exited; CPU time 0.002145
09:14:18 (423293): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/home/whitlerd/Desktop/BOINC/slots/47/bin
+++ dirname /home/whitlerd/Desktop/BOINC/slots/47/bin
++ local full_path_env=/home/whitlerd/Desktop/BOINC/slots/47
+++ basename /home/whitlerd/Desktop/BOINC/slots/47
++ local env_name=47
++ '[' -n '' ']'
++ export CONDA_PREFIX=/home/whitlerd/Desktop/BOINC/slots/47
++ CONDA_PREFIX=/home/whitlerd/Desktop/BOINC/slots/47
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/home/whitlerd/Desktop/BOINC/slots/47/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(47) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/home/whitlerd/Desktop/BOINC/slots/47/etc/conda/activate.d
++ '[' -d /home/whitlerd/Desktop/BOINC/slots/47/etc/conda/activate.d ']'
+ export PATH=/home/whitlerd/Desktop/BOINC/slots/47:/home/whitlerd/Desktop/BOINC/slots/47/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/home/whitlerd/Desktop/BOINC/slots/47:/home/whitlerd/Desktop/BOINC/slots/47/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/home/whitlerd/Desktop/BOINC/slots/47/tmp
+ TMP=/home/whitlerd/Desktop/BOINC/slots/47/tmp
+ mkdir -p /home/whitlerd/Desktop/BOINC/slots/47/tmp
+ export CUPY_CUDA_LIB_PATH=/home/whitlerd/Desktop/BOINC/slots/47/cupy
+ CUPY_CUDA_LIB_PATH=/home/whitlerd/Desktop/BOINC/slots/47/cupy
+ echo 'Running PySCF'
+ python compute_dft.py .
/home/whitlerd/Desktop/BOINC/slots/47/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.')
/home/whitlerd/Desktop/BOINC/slots/47/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 GINTint2e_jk_kernel: out of memory
Traceback (most recent call last):
  File "/home/whitlerd/Desktop/BOINC/slots/47/compute_dft.py", line 52, in <module>
    e,f = compute_gpu(mol)
          ^^^^^^^^^^^^^^^^
  File "/home/whitlerd/Desktop/BOINC/slots/47/compute_dft.py", line 15, in compute_gpu
    e_dft = mf.kernel()  # compute total energy
            ^^^^^^^^^^^
  File "<string>", line 2, in kernel
  File "/home/whitlerd/Desktop/BOINC/slots/47/lib/python3.11/site-packages/gpu4pyscf/scf/hf.py", line 586, in scf
    _kernel(self, self.conv_tol, self.conv_tol_grad,
  File "/home/whitlerd/Desktop/BOINC/slots/47/lib/python3.11/site-packages/gpu4pyscf/scf/hf.py", line 400, in _kernel
    vhf = mf.get_veff(mol, dm)
          ^^^^^^^^^^^^^^^^^^^^
  File "/home/whitlerd/Desktop/BOINC/slots/47/lib/python3.11/site-packages/gpu4pyscf/dft/rks.py", line 179, in get_veff
    vj, vk = ks.get_jk(mol, dm, hermi)
             ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/whitlerd/Desktop/BOINC/slots/47/lib/python3.11/site-packages/gpu4pyscf/scf/hf.py", line 283, in _get_jk
    vj, vk = get_jk(mol, dm, hermi, vhfopt, with_j, with_k, omega, verbose=log)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/whitlerd/Desktop/BOINC/slots/47/lib/python3.11/site-packages/gpu4pyscf/scf/hf.py", line 173, in get_jk
    raise RuntimeError(detail)
RuntimeError: CUDA Error for (fd|fd)
09:14:46 (423293): bin/bash exited; CPU time 25.537706
09:14:46 (423293): app exit status: 0x1
09:14:46 (423293): called boinc_finish(195)

</stderr_txt>
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