Task 33776675

Name inputs_ace_pch_ms_gc_filt_af05_index_497_to_497-SFARR_PYSCF_ace_pch_ms_gc_filt_af05_v2-0-1-RND2870_1
Workunit 27664263
Created 31 Jan 2024, 20:21:30 UTC
Sent 31 Jan 2024, 20:26:58 UTC
Report deadline 5 Feb 2024, 20:26:58 UTC
Received 16 Feb 2024, 16:59:53 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 196 (0x000000C4) EXIT_DISK_LIMIT_EXCEEDED
Computer ID 617308
Run time 10 min 12 sec
CPU time 9 min 14 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,768.68 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>7.24.1</core_client_version>
<![CDATA[
<message>
Disk usage limit exceeded</message>
<stderr_txt>
21:27:03 (260232): wrapper (7.7.26016): starting
21:27:27 (260232): wrapper (7.7.26016): starting
21:27:27 (260232): wrapper: running bin/python (bin/conda-unpack)
21:27:28 (260232): bin/python exited; CPU time 0.130677
21:27:28 (260232): wrapper: running bin/tar (xjvf input.tar.bz2)
21:27:29 (260232): bin/tar exited; CPU time 0.000928
21:27:29 (260232): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/32/bin
+++ dirname /var/lib/boinc/slots/32/bin
++ local full_path_env=/var/lib/boinc/slots/32
+++ basename /var/lib/boinc/slots/32
++ local env_name=32
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/32
++ CONDA_PREFIX=/var/lib/boinc/slots/32
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(32) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/32/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/32/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/32/tmp
+ TMP=/var/lib/boinc/slots/32/tmp
+ mkdir -p /var/lib/boinc/slots/32/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/32/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc/slots/32/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc/slots/32/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/32/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/32/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
SIGSEGV: segmentation violation
Stack trace (13 frames):
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x457672]
/usr/lib/libc.so.6(+0x3e710)[0x74da7952d710]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x494313]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x4905b5]
/usr/lib/libc.so.6(+0x3e710)[0x74da7952d710]
/usr/lib/libc.so.6(clock_nanosleep+0x65)[0x74da795c47f5]
/usr/lib/libc.so.6(__nanosleep+0x17)[0x74da795d68c7]
/usr/lib/libc.so.6(usleep+0x49)[0x74da795ff349]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x467f2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x40b1a1]
/usr/lib/libc.so.6(+0x27cd0)[0x74da79516cd0]
/usr/lib/libc.so.6(__libc_start_main+0x8a)[0x74da79516d8a]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x407ca2]

Exiting...
22:34:07 (4516): wrapper (7.7.26016): starting
22:34:29 (4516): wrapper (7.7.26016): starting
22:34:29 (4516): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/32/bin
+++ dirname /var/lib/boinc/slots/32/bin
++ local full_path_env=/var/lib/boinc/slots/32
+++ basename /var/lib/boinc/slots/32
++ local env_name=32
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/32
++ CONDA_PREFIX=/var/lib/boinc/slots/32
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(32) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/32/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/32/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/32/tmp
+ TMP=/var/lib/boinc/slots/32/tmp
+ mkdir -p /var/lib/boinc/slots/32/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/32/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc/slots/32/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc/slots/32/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/32/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/32/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
SIGSEGV: segmentation violation
Stack trace (13 frames):
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x457672]
/usr/lib/libc.so.6(+0x3e710)[0x78979975b710]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x494313]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x4905b5]
/usr/lib/libc.so.6(+0x3e710)[0x78979975b710]
/usr/lib/libc.so.6(clock_nanosleep+0x65)[0x7897997f27f5]
/usr/lib/libc.so.6(__nanosleep+0x17)[0x7897998048c7]
/usr/lib/libc.so.6(usleep+0x49)[0x78979982d349]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x467f2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x40b1a1]
/usr/lib/libc.so.6(+0x27cd0)[0x789799744cd0]
/usr/lib/libc.so.6(__libc_start_main+0x8a)[0x789799744d8a]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x407ca2]

Exiting...
12:29:59 (4280): wrapper (7.7.26016): starting
12:30:22 (4280): wrapper (7.7.26016): starting
12:30:22 (4280): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/32/bin
+++ dirname /var/lib/boinc/slots/32/bin
++ local full_path_env=/var/lib/boinc/slots/32
+++ basename /var/lib/boinc/slots/32
++ local env_name=32
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/32
++ CONDA_PREFIX=/var/lib/boinc/slots/32
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(32) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/32/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/32/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/32/tmp
+ TMP=/var/lib/boinc/slots/32/tmp
+ mkdir -p /var/lib/boinc/slots/32/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/32/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc/slots/32/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc/slots/32/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/32/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/32/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)
13:13:33 (23402): wrapper (7.7.26016): starting
13:13:56 (23402): wrapper (7.7.26016): starting
13:13:56 (23402): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/32/bin
+++ dirname /var/lib/boinc/slots/32/bin
++ local full_path_env=/var/lib/boinc/slots/32
+++ basename /var/lib/boinc/slots/32
++ local env_name=32
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/32
++ CONDA_PREFIX=/var/lib/boinc/slots/32
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(32) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/32/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/32/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/32/tmp
+ TMP=/var/lib/boinc/slots/32/tmp
+ mkdir -p /var/lib/boinc/slots/32/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/32/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc/slots/32/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc/slots/32/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/32/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/32/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
SIGSEGV: segmentation violation
Stack trace (13 frames):
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x457672]
/usr/lib/libc.so.6(+0x3e710)[0x780a87012710]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x494313]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x4905b5]
/usr/lib/libc.so.6(+0x3e710)[0x780a87012710]
/usr/lib/libc.so.6(clock_nanosleep+0x65)[0x780a870a97f5]
/usr/lib/libc.so.6(__nanosleep+0x17)[0x780a870bb8c7]
/usr/lib/libc.so.6(usleep+0x49)[0x780a870e4349]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x467f2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x40b1a1]
/usr/lib/libc.so.6(+0x27cd0)[0x780a86ffbcd0]
/usr/lib/libc.so.6(__libc_start_main+0x8a)[0x780a86ffbd8a]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x407ca2]

Exiting...
17:55:10 (4975): wrapper (7.7.26016): starting
17:55:33 (4975): wrapper (7.7.26016): starting
17:55:33 (4975): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/32/bin
+++ dirname /var/lib/boinc/slots/32/bin
++ local full_path_env=/var/lib/boinc/slots/32
+++ basename /var/lib/boinc/slots/32
++ local env_name=32
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/32
++ CONDA_PREFIX=/var/lib/boinc/slots/32
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(32) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/32/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/32/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/32/tmp
+ TMP=/var/lib/boinc/slots/32/tmp
+ mkdir -p /var/lib/boinc/slots/32/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/32/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc/slots/32/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc/slots/32/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/32/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/32/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
Exception: 
Fallback to CPU
12:42:29 (3384): wrapper (7.7.26016): starting
12:42:52 (3384): wrapper (7.7.26016): starting
12:42:52 (3384): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/32/bin
+++ dirname /var/lib/boinc/slots/32/bin
++ local full_path_env=/var/lib/boinc/slots/32
+++ basename /var/lib/boinc/slots/32
++ local env_name=32
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/32
++ CONDA_PREFIX=/var/lib/boinc/slots/32
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(32) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/32/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/32/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/32/tmp
+ TMP=/var/lib/boinc/slots/32/tmp
+ mkdir -p /var/lib/boinc/slots/32/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/32/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc/slots/32/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc/slots/32/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/32/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/32/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
Exception: 
Fallback to CPU
Exception: 
Fallback to CPU
Exception: 
Fallback to CPU
Exception: 
Fallback to CPU
Exception: 
Fallback to CPU
SIGSEGV: segmentation violation
Stack trace (13 frames):
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x457672]
/usr/lib/libc.so.6(+0x3a710)[0x72e96fc15710]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x494313]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x4905b5]
/usr/lib/libc.so.6(+0x3a710)[0x72e96fc15710]
/usr/lib/libc.so.6(clock_nanosleep+0x65)[0x72e96fcac7f5]
/usr/lib/libc.so.6(__nanosleep+0x17)[0x72e96fcbe8d7]
/usr/lib/libc.so.6(sleep+0x3e)[0x72e96fccf83e]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x467eea]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x40b1a1]
/usr/lib/libc.so.6(+0x23cd0)[0x72e96fbfecd0]
/usr/lib/libc.so.6(__libc_start_main+0x8a)[0x72e96fbfed8a]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x407ca2]

Exiting...
13:49:06 (3349): wrapper (7.7.26016): starting
13:49:30 (3349): wrapper (7.7.26016): starting
13:49:30 (3349): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/32/bin
+++ dirname /var/lib/boinc/slots/32/bin
++ local full_path_env=/var/lib/boinc/slots/32
+++ basename /var/lib/boinc/slots/32
++ local env_name=32
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/32
++ CONDA_PREFIX=/var/lib/boinc/slots/32
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(32) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/32/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/32/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/32/tmp
+ TMP=/var/lib/boinc/slots/32/tmp
+ mkdir -p /var/lib/boinc/slots/32/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/32/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc/slots/32/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc/slots/32/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/32/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/32/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
Exception: 
Fallback to CPU
Exception: 
Fallback to CPU
Exception: 
Fallback to CPU
Exception: 
Fallback to CPU
11:45:32 (3724): wrapper (7.7.26016): starting
11:45:54 (3724): wrapper (7.7.26016): starting
11:45:54 (3724): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/32/bin
+++ dirname /var/lib/boinc/slots/32/bin
++ local full_path_env=/var/lib/boinc/slots/32
+++ basename /var/lib/boinc/slots/32
++ local env_name=32
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/32
++ CONDA_PREFIX=/var/lib/boinc/slots/32
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(32) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/32/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/32/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/32/tmp
+ TMP=/var/lib/boinc/slots/32/tmp
+ mkdir -p /var/lib/boinc/slots/32/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/32/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc/slots/32/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc/slots/32/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/32/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/32/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
15:22:56 (117021): wrapper (7.7.26016): starting
15:23:24 (117021): wrapper (7.7.26016): starting
15:23:24 (117021): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/32/bin
+++ dirname /var/lib/boinc/slots/32/bin
++ local full_path_env=/var/lib/boinc/slots/32
+++ basename /var/lib/boinc/slots/32
++ local env_name=32
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/32
++ CONDA_PREFIX=/var/lib/boinc/slots/32
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(32) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/32/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/32/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/32/tmp
+ TMP=/var/lib/boinc/slots/32/tmp
+ mkdir -p /var/lib/boinc/slots/32/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/32/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc/slots/32/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc/slots/32/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/32/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/32/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
Exception: 
Fallback to CPU
SIGSEGV: segmentation violation
Stack trace (13 frames):
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x457672]
/usr/lib/libc.so.6(+0x3a710)[0x70e2487ac710]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x494313]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x4905b5]
/usr/lib/libc.so.6(+0x3a710)[0x70e2487ac710]
/usr/lib/libc.so.6(clock_nanosleep+0x65)[0x70e2488437f5]
/usr/lib/libc.so.6(__nanosleep+0x17)[0x70e2488558d7]
/usr/lib/libc.so.6(usleep+0x49)[0x70e24887e429]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x467f2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x40b1a1]
/usr/lib/libc.so.6(+0x23cd0)[0x70e248795cd0]
/usr/lib/libc.so.6(__libc_start_main+0x8a)[0x70e248795d8a]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x407ca2]

Exiting...
12:18:57 (3356): wrapper (7.7.26016): starting
12:19:19 (3356): wrapper (7.7.26016): starting
12:19:19 (3356): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/32/bin
+++ dirname /var/lib/boinc/slots/32/bin
++ local full_path_env=/var/lib/boinc/slots/32
+++ basename /var/lib/boinc/slots/32
++ local env_name=32
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/32
++ CONDA_PREFIX=/var/lib/boinc/slots/32
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(32) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/32/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/32/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/32/tmp
+ TMP=/var/lib/boinc/slots/32/tmp
+ mkdir -p /var/lib/boinc/slots/32/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/32/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc/slots/32/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc/slots/32/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/32/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/32/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
12:37:44 (3840): wrapper (7.7.26016): starting
12:38:06 (3840): wrapper (7.7.26016): starting
12:38:06 (3840): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/32/bin
+++ dirname /var/lib/boinc/slots/32/bin
++ local full_path_env=/var/lib/boinc/slots/32
+++ basename /var/lib/boinc/slots/32
++ local env_name=32
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/32
++ CONDA_PREFIX=/var/lib/boinc/slots/32
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(32) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/32/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/32/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/32/tmp
+ TMP=/var/lib/boinc/slots/32/tmp
+ mkdir -p /var/lib/boinc/slots/32/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/32/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc/slots/32/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc/slots/32/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/32/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/32/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
SIGSEGV: segmentation violation
Stack trace (13 frames):
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x457672]
/usr/lib/libc.so.6(+0x3c770)[0x75d9bafba770]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x494313]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x4905b5]
/usr/lib/libc.so.6(+0x3c770)[0x75d9bafba770]
/usr/lib/libc.so.6(clock_nanosleep+0x65)[0x75d9bb052335]
/usr/lib/libc.so.6(nanosleep+0x17)[0x75d9bb05d3e7]
/usr/lib/libc.so.6(usleep+0x49)[0x75d9bb086569]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x467f2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x40b1a1]
/usr/lib/libc.so.6(+0x25cd0)[0x75d9bafa3cd0]
/usr/lib/libc.so.6(__libc_start_main+0x8a)[0x75d9bafa3d8a]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x407ca2]

Exiting...
00:11:23 (3617): wrapper (7.7.26016): starting
00:11:43 (3617): wrapper (7.7.26016): starting
00:11:43 (3617): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
dirname: write error: Broken pipe
00:21:58 (38131): wrapper (7.7.26016): starting
00:22:20 (38131): wrapper (7.7.26016): starting
00:22:20 (38131): wrapper: running bin/bash (run.sh)
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/32/bin
+++ dirname /var/lib/boinc/slots/32/bin
++ local full_path_env=/var/lib/boinc/slots/32
+++ basename /var/lib/boinc/slots/32
++ local env_name=32
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/32
++ CONDA_PREFIX=/var/lib/boinc/slots/32
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(32) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/32/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/32/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/32/tmp
+ TMP=/var/lib/boinc/slots/32/tmp
+ mkdir -p /var/lib/boinc/slots/32/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/32/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc/slots/32/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc/slots/32/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/32/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/32/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
14:53:33 (4587): wrapper (7.7.26016): starting
14:53:56 (4587): wrapper (7.7.26016): starting
14:53:56 (4587): 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/32/bin
+++ dirname /var/lib/boinc/slots/32/bin
++ local full_path_env=/var/lib/boinc/slots/32
+++ basename /var/lib/boinc/slots/32
++ local env_name=32
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/32
++ CONDA_PREFIX=/var/lib/boinc/slots/32
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(32) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/32/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/32/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/32/tmp
+ TMP=/var/lib/boinc/slots/32/tmp
+ mkdir -p /var/lib/boinc/slots/32/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/32/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc/slots/32/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc/slots/32/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/32/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/32/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
Exception: 
Fallback to CPU
SIGSEGV: segmentation violation
Stack trace (13 frames):
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x457672]
/usr/lib/libc.so.6(+0x3c770)[0x733687c1b770]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x494313]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x4905b5]
/usr/lib/libc.so.6(+0x3c770)[0x733687c1b770]
/usr/lib/libc.so.6(clock_nanosleep+0x65)[0x733687cb3335]
/usr/lib/libc.so.6(nanosleep+0x17)[0x733687cbe3e7]
/usr/lib/libc.so.6(usleep+0x49)[0x733687ce7569]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x467f2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x40b1a1]
/usr/lib/libc.so.6(+0x25cd0)[0x733687c04cd0]
/usr/lib/libc.so.6(__libc_start_main+0x8a)[0x733687c04d8a]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x407ca2]

Exiting...
17:38:44 (3664): wrapper (7.7.26016): starting
17:39:07 (3664): wrapper (7.7.26016): starting
17:39:07 (3664): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/32/bin
+++ dirname /var/lib/boinc/slots/32/bin
++ local full_path_env=/var/lib/boinc/slots/32
+++ basename /var/lib/boinc/slots/32
++ local env_name=32
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/32
++ CONDA_PREFIX=/var/lib/boinc/slots/32
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(32) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/32/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/32/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/32/tmp
+ TMP=/var/lib/boinc/slots/32/tmp
+ mkdir -p /var/lib/boinc/slots/32/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/32/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc/slots/32/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc/slots/32/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/32/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/32/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
SIGSEGV: segmentation violation
Stack trace (13 frames):
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x457672]
/usr/lib/libc.so.6(+0x3c770)[0x764b0b5b5770]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x494313]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x4905b5]
/usr/lib/libc.so.6(+0x3c770)[0x764b0b5b5770]
/usr/lib/libc.so.6(clock_nanosleep+0x65)[0x764b0b64d335]
/usr/lib/libc.so.6(nanosleep+0x17)[0x764b0b6583e7]
/usr/lib/libc.so.6(usleep+0x49)[0x764b0b681569]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x467f2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x40b1a1]
/usr/lib/libc.so.6(+0x25cd0)[0x764b0b59ecd0]
/usr/lib/libc.so.6(__libc_start_main+0x8a)[0x764b0b59ed8a]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x407ca2]

Exiting...
15:22:21 (4194): wrapper (7.7.26016): starting
15:22:44 (4194): wrapper (7.7.26016): starting
15:22:44 (4194): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/32/bin
+++ dirname /var/lib/boinc/slots/32/bin
++ local full_path_env=/var/lib/boinc/slots/32
+++ basename /var/lib/boinc/slots/32
++ local env_name=32
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/32
++ CONDA_PREFIX=/var/lib/boinc/slots/32
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(32) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/32/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/32/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/32/tmp
+ TMP=/var/lib/boinc/slots/32/tmp
+ mkdir -p /var/lib/boinc/slots/32/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/32/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc/slots/32/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc/slots/32/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/32/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/32/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
SIGSEGV: segmentation violation
Stack trace (13 frames):
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x457672]
/usr/lib/libc.so.6(+0x3c770)[0x7eadfa736770]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x494313]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x4905b5]
/usr/lib/libc.so.6(+0x3c770)[0x7eadfa736770]
/usr/lib/libc.so.6(clock_nanosleep+0x65)[0x7eadfa7ce335]
/usr/lib/libc.so.6(nanosleep+0x17)[0x7eadfa7d93e7]
/usr/lib/libc.so.6(usleep+0x49)[0x7eadfa802569]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x467f2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x40b1a1]
/usr/lib/libc.so.6(+0x25cd0)[0x7eadfa71fcd0]
/usr/lib/libc.so.6(__libc_start_main+0x8a)[0x7eadfa71fd8a]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x407ca2]

Exiting...
16:43:26 (3361): wrapper (7.7.26016): starting
16:43:48 (3361): wrapper (7.7.26016): starting
16:43:48 (3361): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/32/bin
+++ dirname /var/lib/boinc/slots/32/bin
++ local full_path_env=/var/lib/boinc/slots/32
+++ basename /var/lib/boinc/slots/32
++ local env_name=32
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/32
++ CONDA_PREFIX=/var/lib/boinc/slots/32
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(32) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/32/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/32/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/32/tmp
+ TMP=/var/lib/boinc/slots/32/tmp
+ mkdir -p /var/lib/boinc/slots/32/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/32/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc/slots/32/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc/slots/32/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/32/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/32/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
17:48:47 (71421): wrapper (7.7.26016): starting
17:49:11 (71421): wrapper (7.7.26016): starting
17:49:11 (71421): 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 "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/32/bin
+++ dirname /var/lib/boinc/slots/32/bin
++ local full_path_env=/var/lib/boinc/slots/32
+++ basename /var/lib/boinc/slots/32
++ local env_name=32
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/32
++ CONDA_PREFIX=/var/lib/boinc/slots/32
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(32) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/32/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/32/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/32:/var/lib/boinc/slots/32/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/32/tmp
+ TMP=/var/lib/boinc/slots/32/tmp
+ mkdir -p /var/lib/boinc/slots/32/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/32/cupy
+ CUPY_CUDA_LIB_PATH=/var/lib/boinc/slots/32/cupy
+ echo 'Running PySCF'
+ python compute_dft.py
/var/lib/boinc/slots/32/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/32/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/32/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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