Task 33766202

Name	inputs_ace_pch_ms_gc_filt_af05_index_880_to_880-SFARR_PYSCF_ace_pch_ms_gc_filt_af05_v2-0-1-RND8579_0
Workunit	27664648
Created	31 Jan 2024, 12:04:17 UTC
Sent	31 Jan 2024, 15:18:06 UTC
Report deadline	5 Feb 2024, 15:18:06 UTC
Received	31 Jan 2024, 17:05:04 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	632609
Run time	6 min 15 sec
CPU time	5 min 26 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	5,961.95 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>7.19.0</core_client_version>
<![CDATA[
<message>
aborted by user</message>
<stderr_txt>
16:58:15 (1314330): wrapper (7.7.26016): starting
16:58:56 (1314330): wrapper (7.7.26016): starting
16:58:56 (1314330): wrapper: running bin/python (bin/conda-unpack)
16:58:57 (1314330): bin/python exited; CPU time 0.234859
16:58:57 (1314330): wrapper: running bin/tar (xjvf input.tar.bz2)
16:58:58 (1314330): bin/tar exited; CPU time 0.002214
16:58:58 (1314330): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/home/ian/BOINC/slots/62/bin
+++ dirname /home/ian/BOINC/slots/62/bin
++ local full_path_env=/home/ian/BOINC/slots/62
+++ basename /home/ian/BOINC/slots/62
++ local env_name=62
++ '[' -n '' ']'
++ export CONDA_PREFIX=/home/ian/BOINC/slots/62
++ CONDA_PREFIX=/home/ian/BOINC/slots/62
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/home/ian/BOINC/slots/62/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(62) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/home/ian/BOINC/slots/62/etc/conda/activate.d
++ '[' -d /home/ian/BOINC/slots/62/etc/conda/activate.d ']'
+ export PATH=/home/ian/BOINC/slots/62:/home/ian/BOINC/slots/62/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/home/ian/BOINC/slots/62:/home/ian/BOINC/slots/62/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/home/ian/BOINC/slots/62/tmp
+ TMP=/home/ian/BOINC/slots/62/tmp
+ mkdir -p /home/ian/BOINC/slots/62/tmp
+ export OMP_NUM_THREADS=1
+ OMP_NUM_THREADS=1
+ export CUDA_VISIBLE_DEVICES=1
+ CUDA_VISIBLE_DEVICES=1
+ export CUPY_CUDA_LIB_PATH=/home/ian/BOINC/slots/62/cupy
+ CUPY_CUDA_LIB_PATH=/home/ian/BOINC/slots/62/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/home/ian/BOINC/slots/62/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/62/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/62/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>
]]>