Task 33800207

Name	inputs_ace_pch_ms_gc_filt_af05_index_24916_to_24919-SFARR_PYSCF_ace_pch_ms_gc_filt_af05_v2-0-1-RND3675_1
Workunit	27678395
Created	2 Feb 2024, 11:01:43 UTC
Sent	2 Feb 2024, 11:16:32 UTC
Report deadline	7 Feb 2024, 11:16:32 UTC
Received	2 Feb 2024, 11:33:18 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	603987
Run time	7 min 47 sec
CPU time	14 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	40,090.60 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>7.20.2</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
11:22:55 (23843): wrapper (7.7.26016): starting
11:30:18 (23843): wrapper (7.7.26016): starting
11:30:18 (23843): wrapper: running bin/python (bin/conda-unpack)
11:30:22 (23843): bin/python exited; CPU time 0.341833
11:30:22 (23843): wrapper: running bin/tar (xjvf input.tar.bz2)
11:30:23 (23843): bin/tar exited; CPU time 0.014933
11:30:23 (23843): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/0/bin
+++ dirname /var/lib/boinc/slots/0/bin
++ local full_path_env=/var/lib/boinc/slots/0
+++ basename /var/lib/boinc/slots/0
++ local env_name=0
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/0
++ CONDA_PREFIX=/var/lib/boinc/slots/0
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(0) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/0/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/0/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/0:/var/lib/boinc/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/0:/var/lib/boinc/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/0/tmp
+ TMP=/var/lib/boinc/slots/0/tmp
+ mkdir -p /var/lib/boinc/slots/0/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/slots/0/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc/slots/0/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc/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.')
/var/lib/boinc/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, '
/var/lib/boinc/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)
run.sh: line 15: 24488 Segmentation fault      python compute_dft.py > results_log.txt
11:31:02 (23843): bin/bash exited; CPU time 16.174377
11:31:02 (23843): app exit status: 0x8b
11:31:02 (23843): called boinc_finish(195)

</stderr_txt>
]]>