Task 33765807
| Name | inputs_ace_pch_ms_gc_filt_af05_index_497_to_497-SFARR_PYSCF_ace_pch_ms_gc_filt_af05_v2-0-1-RND2870_0 |
| Workunit | 27664263 |
| Created | 31 Jan 2024, 11:56:26 UTC |
| Sent | 31 Jan 2024, 13:33:51 UTC |
| Report deadline | 5 Feb 2024, 13:33:51 UTC |
| Received | 31 Jan 2024, 20:21:27 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Aborted by user |
| Exit status | 203 (0x000000CB) EXIT_ABORTED_VIA_GUI |
| Computer ID | 549309 |
| Run time | 8 min 26 sec |
| CPU time | 7 min 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,456.42 GFLOPS |
| Application version | Quantum chemistry calculations on GPU v1.04 (cuda1121) x86_64-pc-linux-gnu |
| Peak working set size | 0.00 MB |
| Peak swap size | 0.00 MB |
| Peak disk usage | 0.00 MB |
Stderr output
<core_client_version>7.20.5</core_client_version>
<![CDATA[
<message>
aborted by user</message>
<stderr_txt>
07:33:58 (463812): wrapper (7.7.26016): starting
07:34:24 (463812): wrapper (7.7.26016): starting
07:34:24 (463812): wrapper: running bin/python (bin/conda-unpack)
07:34:25 (463812): bin/python exited; CPU time 0.164770
07:34:25 (463812): wrapper: running bin/tar (xjvf input.tar.bz2)
07:34:26 (463812): bin/tar exited; CPU time 0.008330
07:34:26 (463812): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/14/bin
+++ dirname /var/lib/boinc-client/slots/14/bin
++ local full_path_env=/var/lib/boinc-client/slots/14
+++ basename /var/lib/boinc-client/slots/14
++ local env_name=14
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/14
++ CONDA_PREFIX=/var/lib/boinc-client/slots/14
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/14/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(14) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/14/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/14/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/14:/var/lib/boinc-client/slots/14/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/14:/var/lib/boinc-client/slots/14/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/14/tmp
+ TMP=/var/lib/boinc-client/slots/14/tmp
+ mkdir -p /var/lib/boinc-client/slots/14/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/14/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc-client/slots/14/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc-client/slots/14/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/14/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/14/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)
Exception:
Fallback to CPU
Exception:
Fallback to CPU
Exception:
Fallback to CPU
Exception:
Fallback to CPU
Exception:
Fallback to CPU
14:12:06 (505599): wrapper (7.7.26016): starting
14:12:32 (505599): wrapper (7.7.26016): starting
14:12:32 (505599): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/14/bin
+++ dirname /var/lib/boinc-client/slots/14/bin
++ local full_path_env=/var/lib/boinc-client/slots/14
+++ basename /var/lib/boinc-client/slots/14
++ local env_name=14
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/14
++ CONDA_PREFIX=/var/lib/boinc-client/slots/14
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/14/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(14) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/14/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/14/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/14:/var/lib/boinc-client/slots/14/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/14:/var/lib/boinc-client/slots/14/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/14/tmp
+ TMP=/var/lib/boinc-client/slots/14/tmp
+ mkdir -p /var/lib/boinc-client/slots/14/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/14/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc-client/slots/14/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc-client/slots/14/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/14/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/14/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)
Exception:
Fallback to CPU
</stderr_txt>
]]>
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