Task 33788084

Stderr output

<core_client_version>7.20.5</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
12:26:14 (63680): wrapper (7.7.26016): starting
12:26:29 (63680): wrapper (7.7.26016): starting
12:26:29 (63680): wrapper: running bin/python (bin/conda-unpack)
12:26:30 (63680): bin/python exited; CPU time 0.063559
12:26:30 (63680): wrapper: running bin/tar (xjvf input.tar.bz2)
12:26:31 (63680): bin/tar exited; CPU time 0.003498
12:26:31 (63680): 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=0
+ CUDA_VISIBLE_DEVICES=0
+ 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 GINTint2e_jk_kernel: out of memory
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 43, in compute_gpu
    g_dft = g.kernel()   # compute 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/df/grad/rks.py", line 96, in get_veff
    vj, vk, vjaux, vkaux = ks_grad.get_jk(mol, dm)
                           ^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/df/grad/rhf.py", line 190, in get_jk
    vj_tmp, vk_tmp = int3c2e.get_int3c2e_ip_jk(intopt, cp_kl_id, 'ip1', rhoj_tmp, rhok_tmp, dm_cart, omega=omega)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc-client/slots/1/lib/python3.11/site-packages/gpu4pyscf/df/int3c2e.py", line 443, in get_int3c2e_ip_jk
    raise RuntimeError(f'GINT_getjk_int2e_ip failed, err={err}')
RuntimeError: GINT_getjk_int2e_ip failed, err=1
12:43:50 (63680): bin/bash exited; CPU time 1041.127515
12:43:50 (63680): app exit status: 0x1
12:43:50 (63680): called boinc_finish(195)

</stderr_txt>
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