| Name | JNK1_A28_A21_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND3693_3 |
| Workunit | 31545239 |
| Created | 12 Dec 2025, 11:20:30 UTC |
| Sent | 12 Dec 2025, 11:20:39 UTC |
| Report deadline | 17 Dec 2025, 11:20:39 UTC |
| Received | 17 Dec 2025, 19:33:13 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 644453 |
| Run time | 2 days 13 hours 41 min 13 sec |
| CPU time | 2 days 13 hours 28 min 56 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 1,393.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 678.42 MB |
| Peak swap size | 5.22 GB |
| Peak disk usage | 3.50 GB |
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:02:11 (22356): wrapper (7.9.26016): starting
22:02:11 (22356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A21_0.pdb
QB_A28_A21_0.xml
QB_A28_A21_equil.pdb
QB_A28_A21.inpcrd
QB_A28_A21_input.yaml
QB_A28_A21_mdlambda.pdb
QB_A28_A21_min.pdb
QB_A28_A21_npt.pdb
QB_A28_A21_out_merged_nowater.pdb
QB_A28_A21.pdb
QB_A28_A21.prmtop
QB_A28_A21_sys.xml
QB_A28_A21_therm.pdb
run.bat
run.sh
22:02:15 (22356): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:02:15 (22356): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'D:\BOINC\slots\5\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Running command pip subprocess to install build dependencies
Using pip 24.3.1 from D:\BOINC\slots\5\Lib\site-packages\pip (python 3.11)
Collecting setuptools
Obtaining dependency information for setuptools from https://files.pythonhosted.org/packages/a3/dc/17031897dae0efacfea57dfd3a82fdd2a2aeb58e0ff71b77b87e44edc772/setuptools-80.9.0-py3-none-any.whl.metadata
Using cached setuptools-80.9.0-py3-none-any.whl.metadata (6.6 kB)
Collecting setuptools-scm>=8
Obtaining dependency information for setuptools-scm>=8 from https://files.pythonhosted.org/packages/3d/ea/ac2bf868899d0d2e82ef72d350d97a846110c709bacf2d968431576ca915/setuptools_scm-9.2.2-py3-none-any.whl.metadata
Using cached setuptools_scm-9.2.2-py3-none-any.whl.metadata (7.7 kB)
Collecting packaging>=20 (from setuptools-scm>=8)
Obtaining dependency information for packaging>=20 from https://files.pythonhosted.org/packages/20/12/38679034af332785aac8774540895e234f4d07f7545804097de4b666afd8/packaging-25.0-py3-none-any.whl.metadata
Using cached packaging-25.0-py3-none-any.whl.metadata (3.3 kB)
Using cached setuptools-80.9.0-py3-none-any.whl (1.2 MB)
Using cached setuptools_scm-9.2.2-py3-none-any.whl (62 kB)
Using cached packaging-25.0-py3-none-any.whl (66 kB)
Installing collected packages: setuptools, packaging, setuptools-scm
Creating D:\BOINC\slots\5\pip-build-env-rhsct1vj\overlay\Scripts
Successfully installed packaging-25.0 setuptools-80.9.0 setuptools-scm-9.2.2
Running command Getting requirements to build wheel
D:\BOINC\slots\5\pip-build-env-rhsct1vj\overlay\Lib\site-packages\setuptools_scm\_integration\version_inference.py:51: UserWarning: version of None already set
warnings.warn(self.message)
running egg_info
writing atom_openmm.egg-info\PKG-INFO
writing dependency_links to atom_openmm.egg-info\dependency_links.txt
writing entry points to atom_openmm.egg-info\entry_points.txt
writing requirements to atom_openmm.egg-info\requires.txt
writing top-level names to atom_openmm.egg-info\top_level.txt
listing git files failed - pretending there aren't any
reading manifest file 'atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'atom_openmm.egg-info\SOURCES.txt'
Running command Preparing metadata (pyproject.toml)
D:\BOINC\slots\5\pip-build-env-rhsct1vj\overlay\Lib\site-packages\setuptools_scm\_integration\version_inference.py:51: UserWarning: version of None already set
warnings.warn(self.message)
running dist_info
creating D:\BOINC\slots\5\pip-modern-metadata-u3tr5xzb\atom_openmm.egg-info
writing D:\BOINC\slots\5\pip-modern-metadata-u3tr5xzb\atom_openmm.egg-info\PKG-INFO
writing dependency_links to D:\BOINC\slots\5\pip-modern-metadata-u3tr5xzb\atom_openmm.egg-info\dependency_links.txt
writing entry points to D:\BOINC\slots\5\pip-modern-metadata-u3tr5xzb\atom_openmm.egg-info\entry_points.txt
writing requirements to D:\BOINC\slots\5\pip-modern-metadata-u3tr5xzb\atom_openmm.egg-info\requires.txt
writing top-level names to D:\BOINC\slots\5\pip-modern-metadata-u3tr5xzb\atom_openmm.egg-info\top_level.txt
writing manifest file 'D:\BOINC\slots\5\pip-modern-metadata-u3tr5xzb\atom_openmm.egg-info\SOURCES.txt'
listing git files failed - pretending there aren't any
reading manifest file 'D:\BOINC\slots\5\pip-modern-metadata-u3tr5xzb\atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'D:\BOINC\slots\5\pip-modern-metadata-u3tr5xzb\atom_openmm.egg-info\SOURCES.txt'
creating 'D:\BOINC\slots\5\pip-modern-metadata-u3tr5xzb\atom_openmm-8.4.0.dist-info'
Running command Building wheel for atom-openmm (pyproject.toml)
D:\BOINC\slots\5\pip-build-env-rhsct1vj\overlay\Lib\site-packages\setuptools_scm\_integration\version_inference.py:51: UserWarning: version of None already set
warnings.warn(self.message)
running bdist_wheel
running build
running build_py
creating build\lib\atom_openmm
copying atom_openmm\abfe_explicit.py -> build\lib\atom_openmm
copying atom_openmm\abfe_production.py -> build\lib\atom_openmm
copying atom_openmm\abfe_structprep.py -> build\lib\atom_openmm
copying atom_openmm\async_re.py -> build\lib\atom_openmm
copying atom_openmm\gibbs_sampling.py -> build\lib\atom_openmm
copying atom_openmm\local_openmm_transport.py -> build\lib\atom_openmm
copying atom_openmm\make_atm_system_from_amber.py -> build\lib\atom_openmm
copying atom_openmm\make_atm_system_from_pdb.py -> build\lib\atom_openmm
copying atom_openmm\make_atm_system_from_rcpt_lig.py -> build\lib\atom_openmm
copying atom_openmm\ommreplica.py -> build\lib\atom_openmm
copying atom_openmm\ommsystem.py -> build\lib\atom_openmm
copying atom_openmm\ommworker.py -> build\lib\atom_openmm
copying atom_openmm\openmm_async_re.py -> build\lib\atom_openmm
copying atom_openmm\rbfe_explicit.py -> build\lib\atom_openmm
copying atom_openmm\rbfe_production.py -> build\lib\atom_openmm
copying atom_openmm\rbfe_structprep.py -> build\lib\atom_openmm
copying atom_openmm\temperatureRE_explicit.py -> build\lib\atom_openmm
copying atom_openmm\transport.py -> build\lib\atom_openmm
copying atom_openmm\uwham.py -> build\lib\atom_openmm
copying atom_openmm\__init__.py -> build\lib\atom_openmm
creating build\lib\atom_openmm\utils
copying atom_openmm\utils\AtomUtils.py -> build\lib\atom_openmm\utils
copying atom_openmm\utils\config.py -> build\lib\atom_openmm\utils
copying atom_openmm\utils\singal_guard.py -> build\lib\atom_openmm\utils
copying atom_openmm\utils\timer.py -> build\lib\atom_openmm\utils
copying atom_openmm\utils\__init__.py -> build\lib\atom_openmm\utils
running egg_info
writing atom_openmm.egg-info\PKG-INFO
writing dependency_links to atom_openmm.egg-info\dependency_links.txt
writing entry points to atom_openmm.egg-info\entry_points.txt
writing requirements to atom_openmm.egg-info\requires.txt
writing top-level names to atom_openmm.egg-info\top_level.txt
listing git files failed - pretending there aren't any
reading manifest file 'atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'atom_openmm.egg-info\SOURCES.txt'
copying atom_openmm\utils\logging.conf -> build\lib\atom_openmm\utils
installing to build\bdist.win-amd64\wheel
running install
running install_lib
creating build\bdist.win-amd64\wheel
creating build\bdist.win-amd64\wheel\atom_openmm
copying build\lib\atom_openmm\abfe_explicit.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\abfe_production.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\abfe_structprep.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\async_re.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\gibbs_sampling.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\local_openmm_transport.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\make_atm_system_from_amber.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\make_atm_system_from_pdb.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\make_atm_system_from_rcpt_lig.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\ommreplica.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\ommsystem.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\ommworker.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\openmm_async_re.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\rbfe_explicit.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\rbfe_production.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\rbfe_structprep.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\temperatureRE_explicit.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\transport.py -> build\bdist.win-amd64\wheel\.\atom_openmm
creating build\bdist.win-amd64\wheel\atom_openmm\utils
copying build\lib\atom_openmm\utils\AtomUtils.py -> build\bdist.win-amd64\wheel\.\atom_openmm\utils
copying build\lib\atom_openmm\utils\config.py -> build\bdist.win-amd64\wheel\.\atom_openmm\utils
copying build\lib\atom_openmm\utils\logging.conf -> build\bdist.win-amd64\wheel\.\atom_openmm\utils
copying build\lib\atom_openmm\utils\singal_guard.py -> build\bdist.win-amd64\wheel\.\atom_openmm\utils
copying build\lib\atom_openmm\utils\timer.py -> build\bdist.win-amd64\wheel\.\atom_openmm\utils
copying build\lib\atom_openmm\utils\__init__.py -> build\bdist.win-amd64\wheel\.\atom_openmm\utils
copying build\lib\atom_openmm\uwham.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\__init__.py -> build\bdist.win-amd64\wheel\.\atom_openmm
running install_egg_info
Copying atom_openmm.egg-info to build\bdist.win-amd64\wheel\.\atom_openmm-8.4.0-py3.11.egg-info
running install_scripts
creating build\bdist.win-amd64\wheel\atom_openmm-8.4.0.dist-info\WHEEL
creating 'D:\BOINC\slots\5\pip-wheel-k827uk1c\.tmp-z8_vdlp4\atom_openmm-8.4.0-py3-none-any.whl' and adding 'build\bdist.win-amd64\wheel' to it
adding 'atom_openmm/__init__.py'
adding 'atom_openmm/abfe_explicit.py'
adding 'atom_openmm/abfe_production.py'
adding 'atom_openmm/abfe_structprep.py'
adding 'atom_openmm/async_re.py'
adding 'atom_openmm/gibbs_sampling.py'
adding 'atom_openmm/local_openmm_transport.py'
adding 'atom_openmm/make_atm_system_from_amber.py'
adding 'atom_openmm/make_atm_system_from_pdb.py'
adding 'atom_openmm/make_atm_system_from_rcpt_lig.py'
adding 'atom_openmm/ommreplica.py'
adding 'atom_openmm/ommsystem.py'
adding 'atom_openmm/ommworker.py'
adding 'atom_openmm/openmm_async_re.py'
adding 'atom_openmm/rbfe_explicit.py'
adding 'atom_openmm/rbfe_production.py'
adding 'atom_openmm/rbfe_structprep.py'
adding 'atom_openmm/temperatureRE_explicit.py'
adding 'atom_openmm/transport.py'
adding 'atom_openmm/uwham.py'
adding 'atom_openmm/utils/AtomUtils.py'
adding 'atom_openmm/utils/__init__.py'
adding 'atom_openmm/utils/config.py'
adding 'atom_openmm/utils/logging.conf'
adding 'atom_openmm/utils/singal_guard.py'
adding 'atom_openmm/utils/timer.py'
adding 'atom_openmm-8.4.0.dist-info/licenses/LICENSE'
adding 'atom_openmm-8.4.0.dist-info/METADATA'
adding 'atom_openmm-8.4.0.dist-info/WHEEL'
adding 'atom_openmm-8.4.0.dist-info/entry_points.txt'
adding 'atom_openmm-8.4.0.dist-info/top_level.txt'
adding 'atom_openmm-8.4.0.dist-info/RECORD'
removing build\bdist.win-amd64\wheel
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'D:\BOINC\slots\5\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835454} normal block at 0x000002357E57BD10, 8 bytes long.
Data: < ~5 > 00 00 A4 7E 35 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000023500244460, 1080 bytes long.
Data: < > C4 A2 00 00 CD CD CD CD D8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002357E571850, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:43:18 (38684): wrapper (7.9.26016): starting
21:43:18 (38684): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1800} normal block at 0x0000021EF7765A90, 8 bytes long.
Data: < q > 00 00 71 F7 1E 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000021EF7767090, 1080 bytes long.
Data: < > 98 9F 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
00:00:00 (36188): wrapper (7.9.26016): starting
00:00:00 (36188): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1800} normal block at 0x000001A64D1757A0, 8 bytes long.
Data: < dM > 00 00 64 4D A6 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001A64D176DF0, 1080 bytes long.
Data: <` > 60 96 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
00:00:00 (28204): wrapper (7.9.26016): starting
00:00:00 (28204): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1800} normal block at 0x000002306BD85F90, 8 bytes long.
Data: < !l0 > 00 00 21 6C 30 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002306BD87090, 1080 bytes long.
Data: < x > B0 78 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
21:00:01 (31092): wrapper (7.9.26016): starting
21:00:01 (31092): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
05:58:08 (31092): C:/Windows/system32/cmd.exe exited; CPU time 31925.109375
05:58:08 (31092): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 622424798 bytes.
Dumping objects ->
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Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
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Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1800} normal block at 0x00000211510C58D0, 8 bytes long.
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{268} normal block at 0x00000211510C5920, 16 bytes long.
Data: < f Q > A8 66 0C 51 11 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000211510C6500, 16 bytes long.
Data: < f Q > 80 66 0C 51 11 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000211510C6370, 16 bytes long.
Data: <Xf Q > 58 66 0C 51 11 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000211510C64B0, 16 bytes long.
Data: <0f Q > 30 66 0C 51 11 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000211510C6460, 16 bytes long.
Data: < Q > C0 1B 0C 51 11 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000211510C1BC0, 40 bytes long.
Data: <`d Q @ Q > 60 64 0C 51 11 02 00 00 40 EA 0A 51 11 02 00 00
{261} normal block at 0x00000211510C6140, 16 bytes long.
Data: < f Q > 10 66 0C 51 11 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000211510C5830, 16 bytes long.
Data: < e Q > E8 65 0C 51 11 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000211510C00E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000211510C5650, 16 bytes long.
Data: < e Q > C0 65 0C 51 11 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000211510C65C0, 992 bytes long.
Data: <PV Q Q > 50 56 0C 51 11 02 00 00 E0 00 0C 51 11 02 00 00
{93} normal block at 0x00000211510C06E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000211510BB4B0, 16 bytes long.
Data: < Q > A0 CD 0A 51 11 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000211510ACDA0, 40 bytes long.
Data: < Q Q > B0 B4 0B 51 11 02 00 00 E0 06 0C 51 11 02 00 00
{70} normal block at 0x00000211510BB370, 16 bytes long.
Data: < > 80 EA CD 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000211510BAAB0, 16 bytes long.
Data: <@ > 40 E9 CD 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000211510BB2D0, 16 bytes long.
Data: < W > F8 57 CA 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000211510BB910, 16 bytes long.
Data: < W > D8 57 CA 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000211510BB8C0, 16 bytes long.
Data: <P > 50 04 CA 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000211510BBA00, 16 bytes long.
Data: <0 > 30 04 CA 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000211510BAB00, 16 bytes long.
Data: < > E0 02 CA 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000211510BB280, 16 bytes long.
Data: < > 10 04 CA 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000211510BB870, 16 bytes long.
Data: <p > 70 04 CA 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000211510BB550, 16 bytes long.
Data: < > 18 C0 C8 17 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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