Task 33732727

Stderr output

<core_client_version>7.19.0</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
10:02:05 (223311): wrapper (7.7.26016): starting
10:02:44 (223311): wrapper (7.7.26016): starting
10:02:44 (223311): wrapper: running bin/python (bin/conda-unpack)
10:02:46 (223311): bin/python exited; CPU time 0.196027
10:02:46 (223311): wrapper: running bin/tar (xjvf input.tar.bz2)
10:02:47 (223311): bin/tar exited; CPU time 0.001686
10:02:49 (223311): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/home/ian/BOINC/slots/12/bin
+++ dirname /home/ian/BOINC/slots/12/bin
++ local full_path_env=/home/ian/BOINC/slots/12
+++ basename /home/ian/BOINC/slots/12
++ local env_name=12
++ '[' -n '' ']'
++ export CONDA_PREFIX=/home/ian/BOINC/slots/12
++ CONDA_PREFIX=/home/ian/BOINC/slots/12
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/home/ian/BOINC/slots/12/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(12) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/home/ian/BOINC/slots/12/etc/conda/activate.d
++ '[' -d /home/ian/BOINC/slots/12/etc/conda/activate.d ']'
+ export PATH=/home/ian/BOINC/slots/12:/home/ian/BOINC/slots/12/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/home/ian/BOINC/slots/12:/home/ian/BOINC/slots/12/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/home/ian/BOINC/slots/12/tmp
+ TMP=/home/ian/BOINC/slots/12/tmp
+ mkdir -p /home/ian/BOINC/slots/12/tmp
+ export CUPY_CUDA_LIB_PATH=/home/ian/BOINC/slots/12/cupy
+ CUPY_CUDA_LIB_PATH=/home/ian/BOINC/slots/12/cupy
+ echo 'Running PySCF'
+ python compute_dft.py .
/home/ian/BOINC/slots/12/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/ian/BOINC/slots/12/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, '
/home/ian/BOINC/slots/12/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)
Traceback (most recent call last):
  File "/home/ian/BOINC/slots/12/compute_dft.py", line 52, in <module>
    e,f = compute_gpu(mol)
          ^^^^^^^^^^^^^^^^
  File "/home/ian/BOINC/slots/12/compute_dft.py", line 17, in compute_gpu
    g_dft = g.kernel()   # compute analytical gradient
            ^^^^^^^^^^
  File "/home/ian/BOINC/slots/12/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 "/home/ian/BOINC/slots/12/lib/python3.11/site-packages/gpu4pyscf/grad/rhf.py", line 523, in grad_elec
    dvhf = mf_grad.get_veff(mol, dm0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/ian/BOINC/slots/12/lib/python3.11/site-packages/gpu4pyscf/grad/rks.py", line 79, in _get_veff
    exc, vxc = get_vxc(ni, mol, grids, mf.xc, dm,
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/ian/BOINC/slots/12/lib/python3.11/site-packages/gpu4pyscf/grad/rks.py", line 164, in get_vxc
    for ao_mask, idx, weight, _ in ni.block_loop(opt.mol, grids, nao, ao_deriv, max_memory):
  File "/home/ian/BOINC/slots/12/lib/python3.11/site-packages/gpu4pyscf/dft/numint.py", line 1325, in _block_loop
    ao_mask = eval_ao(
              ^^^^^^^^
  File "/home/ian/BOINC/slots/12/lib/python3.11/site-packages/gpu4pyscf/dft/numint.py", line 89, in eval_ao
    ao = cupy.zeros((comp, nao_slice, ngrids), order='C')
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/ian/BOINC/slots/12/lib/python3.11/site-packages/cupy/_creation/basic.py", line 211, in zeros
    a = cupy.ndarray(shape, dtype, order=order)
        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "cupy/_core/core.pyx", line 132, in cupy._core.core.ndarray.__new__
  File "cupy/_core/core.pyx", line 220, in cupy._core.core._ndarray_base._init
  File "cupy/cuda/memory.pyx", line 740, in cupy.cuda.memory.alloc
  File "cupy/cuda/memory.pyx", line 1426, in cupy.cuda.memory.MemoryPool.malloc
  File "cupy/cuda/memory.pyx", line 1447, in cupy.cuda.memory.MemoryPool.malloc
  File "cupy/cuda/memory.pyx", line 1118, in cupy.cuda.memory.SingleDeviceMemoryPool.malloc
  File "cupy/cuda/memory.pyx", line 1139, in cupy.cuda.memory.SingleDeviceMemoryPool._malloc
  File "cupy/cuda/memory.pyx", line 1384, in cupy.cuda.memory.SingleDeviceMemoryPool._try_malloc
  File "cupy/cuda/memory.pyx", line 1387, in cupy.cuda.memory.SingleDeviceMemoryPool._try_malloc
cupy.cuda.memory.OutOfMemoryError: Out of memory allocating 28,180,480 bytes (allocated so far: 122,601,984 bytes, limit set to: 11,375,758,540 bytes).
10:05:22 (223311): bin/bash exited; CPU time 141.212532
10:05:22 (223311): app exit status: 0x1
10:05:22 (223311): called boinc_finish(195)

</stderr_txt>
]]>

©2025 Universitat Pompeu Fabra