Task 33799394
| Name | inputs_ace_pch_ms_gc_filt_af05_index_21728_to_21731-SFARR_PYSCF_ace_pch_ms_gc_filt_af05_v2-0-1-RND8377_3 |
| Workunit | 27677594 |
| Created | 2 Feb 2024, 9:00:49 UTC |
| Sent | 2 Feb 2024, 9:09:09 UTC |
| Report deadline | 7 Feb 2024, 9:09:09 UTC |
| Received | 5 Feb 2024, 4:08:58 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 614427 |
| Run time | 1 hours 17 min 17 sec |
| CPU time | 1 hours 12 min 56 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 20,851.85 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>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
03:09:20 (161904): wrapper (7.7.26016): starting
03:09:48 (161904): wrapper (7.7.26016): starting
03:09:48 (161904): wrapper: running bin/python (bin/conda-unpack)
03:09:49 (161904): bin/python exited; CPU time 0.234142
03:09:49 (161904): wrapper: running bin/tar (xjvf input.tar.bz2)
03:09:50 (161904): bin/tar exited; CPU time 0.005763
03:09:50 (161904): 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/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/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/pyscf/gto/mole.py:1280: UserWarning: Function mol.dumps drops attribute charge because it is not JSON-serializable
warnings.warn(msg)
SIGSEGV: segmentation violation
Stack trace (13 frames):
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x457672]
/lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7f7bd3a42520]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x494313]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x4905b5]
/lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7f7bd3a42520]
/lib/x86_64-linux-gnu/libc.so.6(clock_nanosleep+0xc8)[0x7f7bd3ae57f8]
/lib/x86_64-linux-gnu/libc.so.6(__nanosleep+0x17)[0x7f7bd3aea677]
/lib/x86_64-linux-gnu/libc.so.6(usleep+0x4f)[0x7f7bd3b1bf2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x467f2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x40b1a1]
/lib/x86_64-linux-gnu/libc.so.6(+0x29d90)[0x7f7bd3a29d90]
/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80)[0x7f7bd3a29e40]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x407ca2]
Exiting...
13:52:19 (2626): wrapper (7.7.26016): starting
13:52:47 (2626): wrapper (7.7.26016): starting
13:52:47 (2626): 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/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/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/pyscf/gto/mole.py:1280: UserWarning: Function mol.dumps drops attribute charge because it is not JSON-serializable
warnings.warn(msg)
SIGSEGV: segmentation violation
Stack trace (13 frames):
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x457672]
/lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7f6aaa642520]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x494313]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x4905b5]
/lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7f6aaa642520]
/lib/x86_64-linux-gnu/libc.so.6(clock_nanosleep+0xc8)[0x7f6aaa6e57f8]
/lib/x86_64-linux-gnu/libc.so.6(__nanosleep+0x17)[0x7f6aaa6ea677]
/lib/x86_64-linux-gnu/libc.so.6(usleep+0x4f)[0x7f6aaa71bf2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x467f2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x40b1a1]
/lib/x86_64-linux-gnu/libc.so.6(+0x29d90)[0x7f6aaa629d90]
/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80)[0x7f6aaa629e40]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x407ca2]
Exiting...
15:07:11 (2599): wrapper (7.7.26016): starting
15:07:39 (2599): wrapper (7.7.26016): starting
15:07:39 (2599): 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/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/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/pyscf/gto/mole.py:1280: UserWarning: Function mol.dumps drops attribute charge because it is not JSON-serializable
warnings.warn(msg)
SIGSEGV: segmentation violation
Stack trace (13 frames):
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x457672]
/lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7f0f28a42520]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x494313]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x4905b5]
/lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7f0f28a42520]
/lib/x86_64-linux-gnu/libc.so.6(clock_nanosleep+0xc8)[0x7f0f28ae57f8]
/lib/x86_64-linux-gnu/libc.so.6(__nanosleep+0x17)[0x7f0f28aea677]
/lib/x86_64-linux-gnu/libc.so.6(usleep+0x4f)[0x7f0f28b1bf2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x467f2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x40b1a1]
/lib/x86_64-linux-gnu/libc.so.6(+0x29d90)[0x7f0f28a29d90]
/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80)[0x7f0f28a29e40]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x407ca2]
Exiting...
15:20:14 (2616): wrapper (7.7.26016): starting
15:20:42 (2616): wrapper (7.7.26016): starting
15:20:42 (2616): 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/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/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/pyscf/gto/mole.py:1280: UserWarning: Function mol.dumps drops attribute charge because it is not JSON-serializable
warnings.warn(msg)
SIGSEGV: segmentation violation
Stack trace (13 frames):
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x457672]
/lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7f5194642520]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x494313]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x4905b5]
/lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7f5194642520]
/lib/x86_64-linux-gnu/libc.so.6(clock_nanosleep+0xc8)[0x7f51946e57f8]
/lib/x86_64-linux-gnu/libc.so.6(__nanosleep+0x17)[0x7f51946ea677]
/lib/x86_64-linux-gnu/libc.so.6(usleep+0x4f)[0x7f519471bf2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x467f2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x40b1a1]
/lib/x86_64-linux-gnu/libc.so.6(+0x29d90)[0x7f5194629d90]
/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80)[0x7f5194629e40]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x407ca2]
Exiting...
18:22:25 (2727): wrapper (7.7.26016): starting
18:22:53 (2727): wrapper (7.7.26016): starting
18:22:53 (2727): 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/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/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/pyscf/gto/mole.py:1280: UserWarning: Function mol.dumps drops attribute charge because it is not JSON-serializable
warnings.warn(msg)
18:24:59 (3610): wrapper (7.7.26016): starting
18:25:30 (3610): wrapper (7.7.26016): starting
18:25:30 (3610): 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/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/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/pyscf/gto/mole.py:1280: UserWarning: Function mol.dumps drops attribute charge because it is not JSON-serializable
warnings.warn(msg)
SIGSEGV: segmentation violation
Stack trace (13 frames):
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x457672]
/lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7f6457442520]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x494313]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x4905b5]
/lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7f6457442520]
/lib/x86_64-linux-gnu/libc.so.6(clock_nanosleep+0xc8)[0x7f64574e57f8]
/lib/x86_64-linux-gnu/libc.so.6(__nanosleep+0x17)[0x7f64574ea677]
/lib/x86_64-linux-gnu/libc.so.6(usleep+0x4f)[0x7f645751bf2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x467f2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x40b1a1]
/lib/x86_64-linux-gnu/libc.so.6(+0x29d90)[0x7f6457429d90]
/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80)[0x7f6457429e40]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x407ca2]
Exiting...
06:54:09 (1781): wrapper (7.7.26016): starting
06:54:34 (1781): wrapper (7.7.26016): starting
06:54:34 (1781): 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/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/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/pyscf/gto/mole.py:1280: UserWarning: Function mol.dumps drops attribute charge because it is not JSON-serializable
warnings.warn(msg)
SIGSEGV: segmentation violation
Stack trace (13 frames):
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x457672]
/lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7fb6c9842520]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x494313]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x4905b5]
/lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7fb6c9842520]
/lib/x86_64-linux-gnu/libc.so.6(clock_nanosleep+0xc8)[0x7fb6c98e57f8]
/lib/x86_64-linux-gnu/libc.so.6(__nanosleep+0x17)[0x7fb6c98ea677]
/lib/x86_64-linux-gnu/libc.so.6(usleep+0x4f)[0x7fb6c991bf2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x467f2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x40b1a1]
/lib/x86_64-linux-gnu/libc.so.6(+0x29d90)[0x7fb6c9829d90]
/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80)[0x7fb6c9829e40]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x407ca2]
Exiting...
07:56:09 (3047): wrapper (7.7.26016): starting
07:56:37 (3047): wrapper (7.7.26016): starting
07:56:37 (3047): 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/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/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/pyscf/gto/mole.py:1280: UserWarning: Function mol.dumps drops attribute charge because it is not JSON-serializable
warnings.warn(msg)
SIGSEGV: segmentation violation
Stack trace (13 frames):
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x457672]
/lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7f3599a42520]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x494313]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x4905b5]
/lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7f3599a42520]
/lib/x86_64-linux-gnu/libc.so.6(clock_nanosleep+0xc8)[0x7f3599ae57f8]
/lib/x86_64-linux-gnu/libc.so.6(__nanosleep+0x17)[0x7f3599aea677]
/lib/x86_64-linux-gnu/libc.so.6(usleep+0x4f)[0x7f3599b1bf2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x467f2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x40b1a1]
/lib/x86_64-linux-gnu/libc.so.6(+0x29d90)[0x7f3599a29d90]
/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80)[0x7f3599a29e40]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x407ca2]
Exiting...
10:16:36 (15766): wrapper (7.7.26016): starting
10:17:05 (15766): wrapper (7.7.26016): starting
10:17:05 (15766): 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/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/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/pyscf/gto/mole.py:1280: UserWarning: Function mol.dumps drops attribute charge because it is not JSON-serializable
warnings.warn(msg)
SIGSEGV: segmentation violation
Stack trace (13 frames):
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x457672]
/lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7fc5e5e42520]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x494313]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x4905b5]
/lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7fc5e5e42520]
/lib/x86_64-linux-gnu/libc.so.6(clock_nanosleep+0xc8)[0x7fc5e5ee57f8]
/lib/x86_64-linux-gnu/libc.so.6(__nanosleep+0x17)[0x7fc5e5eea677]
/lib/x86_64-linux-gnu/libc.so.6(usleep+0x4f)[0x7fc5e5f1bf2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x467f2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x40b1a1]
/lib/x86_64-linux-gnu/libc.so.6(+0x29d90)[0x7fc5e5e29d90]
/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80)[0x7fc5e5e29e40]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x407ca2]
Exiting...
10:38:45 (18432): wrapper (7.7.26016): starting
10:39:13 (18432): wrapper (7.7.26016): starting
10:39:13 (18432): 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/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/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/pyscf/gto/mole.py:1280: UserWarning: Function mol.dumps drops attribute charge because it is not JSON-serializable
warnings.warn(msg)
SIGSEGV: segmentation violation
Stack trace (13 frames):
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x457672]
/lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7f297e042520]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x494313]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x4905b5]
/lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7f297e042520]
/lib/x86_64-linux-gnu/libc.so.6(clock_nanosleep+0xc8)[0x7f297e0e57f8]
/lib/x86_64-linux-gnu/libc.so.6(__nanosleep+0x17)[0x7f297e0ea677]
/lib/x86_64-linux-gnu/libc.so.6(usleep+0x4f)[0x7f297e11bf2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x467f2f]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x40b1a1]
/lib/x86_64-linux-gnu/libc.so.6(+0x29d90)[0x7f297e029d90]
/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80)[0x7f297e029e40]
../../projects/www.gpugrid.net/wrapper_26198_x86_64-pc-linux-gnu[0x407ca2]
Exiting...
20:43:53 (72755): wrapper (7.7.26016): starting
20:44:23 (72755): wrapper (7.7.26016): starting
20:44:23 (72755): 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/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/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/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: 72805 Killed python compute_dft.py > results_log.txt
22:07:32 (72755): bin/bash exited; CPU time 3752.569165
22:07:32 (72755): app exit status: 0x89
22:07:32 (72755): called boinc_finish(195)
</stderr_txt>
]]>
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