Task 33800345

Stderr output

<core_client_version>7.23.0</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
11:24:51 (88110): wrapper (7.7.26016): starting
11:25:14 (88110): wrapper (7.7.26016): starting
11:25:14 (88110): wrapper: running bin/python (bin/conda-unpack)
11:25:15 (88110): bin/python exited; CPU time 0.126043
11:25:15 (88110): wrapper: running bin/tar (xjvf input.tar.bz2)
11:25:16 (88110): bin/tar exited; CPU time 0.001933
11:25:16 (88110): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/hdd/boinc-client/slots/0/bin
+++ dirname /hdd/boinc-client/slots/0/bin
++ local full_path_env=/hdd/boinc-client/slots/0
+++ basename /hdd/boinc-client/slots/0
++ local env_name=0
++ '[' -n '' ']'
++ export CONDA_PREFIX=/hdd/boinc-client/slots/0
++ CONDA_PREFIX=/hdd/boinc-client/slots/0
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/hdd/boinc-client/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(0) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/hdd/boinc-client/slots/0/etc/conda/activate.d
++ '[' -d /hdd/boinc-client/slots/0/etc/conda/activate.d ']'
+ export PATH=/hdd/boinc-client/slots/0:/hdd/boinc-client/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/hdd/boinc-client/slots/0:/hdd/boinc-client/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/hdd/boinc-client/slots/0/tmp
+ TMP=/hdd/boinc-client/slots/0/tmp
+ mkdir -p /hdd/boinc-client/slots/0/tmp
+ export OMP_NUM_THREADS=1
+ OMP_NUM_THREADS=1
+ export CUDA_VISIBLE_DEVICES=1
+ CUDA_VISIBLE_DEVICES=1
+ export CUPY_CUDA_LIB_PATH=/hdd/boinc-client/slots/0/cupy
+ CUPY_CUDA_LIB_PATH=/hdd/boinc-client/slots/0/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/hdd/boinc-client/slots/0/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.')
/hdd/boinc-client/slots/0/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, '
/hdd/boinc-client/slots/0/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)
Traceback (most recent call last):
  File "/hdd/boinc-client/slots/0/lib/python3.11/site-packages/pyscf/lib/misc.py", line 1094, in __exit__
    handler.result()
  File "/hdd/boinc-client/slots/0/lib/python3.11/concurrent/futures/_base.py", line 456, in result
    return self.__get_result()
           ^^^^^^^^^^^^^^^^^^^
  File "/hdd/boinc-client/slots/0/lib/python3.11/concurrent/futures/_base.py", line 401, in __get_result
    raise self._exception
  File "/hdd/boinc-client/slots/0/lib/python3.11/concurrent/futures/thread.py", line 58, in run
    result = self.fn(*self.args, **self.kwargs)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/hdd/boinc-client/slots/0/lib/python3.11/site-packages/gpu4pyscf/df/df_jk.py", line 52, in build_df
    rsh_df.build(omega=omega)
  File "/hdd/boinc-client/slots/0/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 "/hdd/boinc-client/slots/0/lib/python3.11/site-packages/gpu4pyscf/df/df.py", line 256, in cholesky_eri_gpu
    if lj>1: ints_slices = cart2sph(ints_slices, axis=1, ang=lj)
                           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/hdd/boinc-client/slots/0/lib/python3.11/site-packages/gpu4pyscf/lib/cupy_helper.py", line 333, in cart2sph
    t_sph = contract('min,ip->mpn', t_cart, c2s, out=out)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/hdd/boinc-client/slots/0/lib/python3.11/site-packages/gpu4pyscf/lib/cutensor.py", line 177, in contract
    return cupy.asarray(einsum(pattern, a, b), order='C')
                        ^^^^^^^^^^^^^^^^^^^^^
  File "/hdd/boinc-client/slots/0/lib/python3.11/site-packages/cupy/linalg/_einsum.py", line 676, in einsum
    arr_out, sub_out = reduced_binary_einsum(
                       ^^^^^^^^^^^^^^^^^^^^^^
  File "/hdd/boinc-client/slots/0/lib/python3.11/site-packages/cupy/linalg/_einsum.py", line 421, in reduced_binary_einsum
    arr_out = cupy.matmul(tmp0, tmp1).reshape(shapes_out)
              ^^^^^^^^^^^^^^^^^^^^^^^
  File "/hdd/boinc-client/slots/0/lib/python3.11/site-packages/cupy/_core/_gufuncs.py", line 669, in __call__
    outs = cupy.empty(out_shape, dtype=ret_dtype, order=filter_order)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/hdd/boinc-client/slots/0/lib/python3.11/site-packages/cupy/_creation/basic.py", line 22, in empty
    return 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 1346, in cupy.cuda.memory.SingleDeviceMemoryPool._try_malloc
  File "cupy/cuda/memory.pyx", line 1358, in cupy.cuda.memory.SingleDeviceMemoryPool._try_malloc
cupy.cuda.memory.OutOfMemoryError: Out of memory allocating 580,048,896 bytes (allocated so far: 5,241,304,064 bytes, limit set to: 5,602,502,246 bytes).

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "/hdd/boinc-client/slots/0/compute_dft.py", line 125, in <module>
    e,f,dip,q = compute_gpu(mol)
                ^^^^^^^^^^^^^^^^
  File "/hdd/boinc-client/slots/0/compute_dft.py", line 32, in compute_gpu
    e_dft = mf.kernel()  # compute total energy
            ^^^^^^^^^^^
  File "<string>", line 2, in kernel
  File "/hdd/boinc-client/slots/0/lib/python3.11/site-packages/gpu4pyscf/scf/hf.py", line 586, in scf
    _kernel(self, self.conv_tol, self.conv_tol_grad,
  File "/hdd/boinc-client/slots/0/lib/python3.11/site-packages/gpu4pyscf/scf/hf.py", line 393, in _kernel
    mf.init_workflow(dm0=dm)
  File "/hdd/boinc-client/slots/0/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 "/hdd/boinc-client/slots/0/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 0x7f48b2235810>:
Out of memory allocating 580,048,896 bytes (allocated so far: 5,241,304,064 bytes, limit set to: 5,602,502,246 bytes).
12:02:57 (88110): bin/bash exited; CPU time 2021.913823
12:02:57 (88110): app exit status: 0x1
12:02:57 (88110): called boinc_finish(195)

</stderr_txt>
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