Task 33799670

Name	inputs_ace_pch_ms_gc_filt_af05_index_23928_to_23931-SFARR_PYSCF_ace_pch_ms_gc_filt_af05_v2-0-1-RND0076_2
Workunit	27678147
Created	2 Feb 2024, 9:43:00 UTC
Sent	2 Feb 2024, 9:57:53 UTC
Report deadline	7 Feb 2024, 9:57:53 UTC
Received	2 Feb 2024, 10:00:23 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	591435
Run time	56 sec
CPU time	10 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	4,144.00 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>7.16.6</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
09:58:01 (52651): wrapper (7.7.26016): starting
09:58:43 (52651): wrapper (7.7.26016): starting
09:58:43 (52651): wrapper: running bin/python (bin/conda-unpack)
09:58:44 (52651): bin/python exited; CPU time 0.302094
09:58:44 (52651): wrapper: running bin/tar (xjvf input.tar.bz2)
09:58:45 (52651): bin/tar exited; CPU time 0.002134
09:58:45 (52651): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc-client/slots/2/bin
+++ dirname /var/lib/boinc-client/slots/2/bin
++ local full_path_env=/var/lib/boinc-client/slots/2
+++ basename /var/lib/boinc-client/slots/2
++ local env_name=2
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc-client/slots/2
++ CONDA_PREFIX=/var/lib/boinc-client/slots/2
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc-client/slots/2/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(2) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc-client/slots/2/etc/conda/activate.d
++ '[' -d /var/lib/boinc-client/slots/2/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc-client/slots/2:/var/lib/boinc-client/slots/2/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc-client/slots/2:/var/lib/boinc-client/slots/2/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/2/tmp
+ TMP=/var/lib/boinc-client/slots/2/tmp
+ mkdir -p /var/lib/boinc-client/slots/2/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/2/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc-client/slots/2/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc-client/slots/2/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/2/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/2/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)
CUDA Error of GINTfill_int3c2e_kernel: out of memory
run.sh: line 15: 52662 Segmentation fault      (core dumped) python compute_dft.py > results_log.txt
09:58:56 (52651): bin/bash exited; CPU time 9.489656
09:58:56 (52651): app exit status: 0x8b
09:58:56 (52651): called boinc_finish(195)

</stderr_txt>
]]>