Task 38625365

Name PTP1B_A22_A07_r0_3-QUICO_ATM_OpenFF23_NAGL_PTP1B-0-6-RND7361_1
Workunit 31575165
Created 23 Apr 2026, 15:16:16 UTC
Sent 23 Apr 2026, 15:16:20 UTC
Report deadline 28 Apr 2026, 15:16:20 UTC
Received 23 Apr 2026, 15:19:22 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 637617
Run time 1 min 8 sec
CPU time 5 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 50,499.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 145.87 MB
Peak swap size 8.97 GB
Peak disk usage 1.52 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:17:37 (72296): wrapper (7.9.26016): starting
17:17:37 (72296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A07_0.pdb
QB_A22_A07_0.xml
QB_A22_A07.inpcrd
QB_A22_A07_input.yaml
QB_A22_A07.pdb
QB_A22_A07.prmtop
QB_A22_A07_sys.xml
run.bat
run.sh
17:17:38 (72296): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:17:38 (72296): 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 'X:\BOINC_Data\02_9002\slots\0\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: 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 'X:\BOINC_Data\02_9002\slots\0\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.
Traceback (most recent call last):
  File "<frozen runpy>", line 198, in _run_module_as_main
  File "<frozen runpy>", line 88, in _run_code
  File "X:\BOINC_Data\02_9002\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 443, in __init__
    self.openmm_workers.append(ommworkercls(self.basename, ommsys, self.keywords, node_info = node, compute = True, logger = self.logger))
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 251, in _openmm_worker_makecontext
    self.simulation = Simulation(self.topology, self.system, self.integrator, self.platform, self.platform_properties)
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\openmm\app\simulation.py", line 106, in __init__
    self.context = mm.Context(self.system, self.integrator, platform, platformProperties)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Error initializing CUDA: CUDA_ERROR_INVALID_VALUE (1) at D:\bld\openmm_1731112726020\work\platforms\cuda\src\CudaContext.cpp:92
17:17:50 (72296): C:/Windows/system32/cmd.exe exited; CPU time 5.265625
17:17:50 (72296): app exit status: 0x16
17:17:50 (72296): called boinc_finish(195)
0 bytes in 0 Free Blocks.
646 bytes in 8 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: 502131 bytes.
Dumping objects ->
{3835638} normal block at 0x0000017E9896A330, 48 bytes long.
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{3835627} normal block at 0x0000017E9896A790, 48 bytes long.
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{3835616} normal block at 0x0000017E96BD0260, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x0000017E96BD01F0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x0000017E96BD0880, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x0000017E98957680, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x0000017E98967FE0, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835549} normal block at 0x0000017E96BCD110, 8 bytes long.
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{3834728} normal block at 0x0000017E98967DE0, 195 bytes long.
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{3833953} normal block at 0x0000017E96BCD700, 8 bytes long.
 Data: <&#192;&#221;&#150; ~   > C0 DD 96 98 7E 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000017E96BC11F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017E96BC23F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000017E96BD5370, 16 bytes long.
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{291} normal block at 0x0000017E96BD5690, 16 bytes long.
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{290} normal block at 0x0000017E96BD1680, 32 bytes long.
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{289} normal block at 0x0000017E96BD60E0, 16 bytes long.
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{288} normal block at 0x0000017E96BD5910, 16 bytes long.
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{287} normal block at 0x0000017E96BD5C80, 16 bytes long.
 Data: <&#184;e&#189;&#150;~           > B8 65 BD 96 7E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017E96BD5BE0, 16 bytes long.
 Data: < e&#189;&#150;~           > 90 65 BD 96 7E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017E96BD0490, 48 bytes long.
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{284} normal block at 0x0000017E96BD58C0, 16 bytes long.
 Data: < &#243;&#187;&#150;~           > 18 F3 BB 96 7E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017E96BD1140, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000017E96BD5B90, 16 bytes long.
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{280} normal block at 0x0000017E96BD57D0, 16 bytes long.
 Data: <&#200;&#242;&#187;&#150;~           > C8 F2 BB 96 7E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017E96BD5870, 16 bytes long.
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{278} normal block at 0x0000017E96BD5640, 16 bytes long.
 Data: <x&#242;&#187;&#150;~           > 78 F2 BB 96 7E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017E96BD5DC0, 16 bytes long.
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{276} normal block at 0x0000017E96BD5E10, 16 bytes long.
 Data: <(&#242;&#187;&#150;~           > 28 F2 BB 96 7E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017E96BD11A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000017E96BD59B0, 16 bytes long.
 Data: < &#242;&#187;&#150;~           > 00 F2 BB 96 7E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017E96BBF200, 320 bytes long.
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{272} normal block at 0x0000017E96BD6040, 16 bytes long.
 Data: <pe&#189;&#150;~           > 70 65 BD 96 7E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017E96BD5F00, 16 bytes long.
 Data: <He&#189;&#150;~           > 48 65 BD 96 7E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017E96BD1380, 32 bytes long.
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{269} normal block at 0x0000017E96BD6180, 16 bytes long.
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{268} normal block at 0x0000017E96BD1500, 32 bytes long.
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{267} normal block at 0x0000017E96BD5AA0, 16 bytes long.
 Data: <hd&#189;&#150;~           > 68 64 BD 96 7E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017E96BD6220, 16 bytes long.
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{265} normal block at 0x0000017E96BD61D0, 16 bytes long.
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{264} normal block at 0x0000017E96BD5A50, 16 bytes long.
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{263} normal block at 0x0000017E96BD5B40, 16 bytes long.
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{262} normal block at 0x0000017E96BD5460, 16 bytes long.
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{260} normal block at 0x0000017E96BD5820, 16 bytes long.
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{259} normal block at 0x0000017E96BD07A0, 40 bytes long.
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{258} normal block at 0x0000017E96BD5AF0, 16 bytes long.
 Data: < c&#189;&#150;~           > 80 63 BD 96 7E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017E96BD5780, 16 bytes long.
 Data: <Xc&#189;&#150;~           > 58 63 BD 96 7E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017E96BD0CC0, 32 bytes long.
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{255} normal block at 0x0000017E96BD5FF0, 16 bytes long.
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{254} normal block at 0x0000017E96BD6330, 992 bytes long.
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{90} normal block at 0x0000017E96BD1080, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000017E96BCD4D0, 16 bytes long.
 Data: < &#224;&#187;&#150;~           > 10 E0 BB 96 7E 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000017E96BBE010, 40 bytes long.
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{67} normal block at 0x0000017E96BCD7F0, 16 bytes long.
 Data: < &#234; &#158;&#246;           > 80 EA 10 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017E96BCDB10, 16 bytes long.
 Data: <@&#233; &#158;&#246;           > 40 E9 10 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017E96BCD1B0, 16 bytes long.
 Data: <&#248;W &#158;&#246;           > F8 57 0D 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017E96BCD430, 16 bytes long.
 Data: <&#216;W &#158;&#246;           > D8 57 0D 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017E96BCD660, 16 bytes long.
 Data: <P  &#158;&#246;           > 50 04 0D 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017E96BCD6B0, 16 bytes long.
 Data: <0  &#158;&#246;           > 30 04 0D 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017E96BCD3E0, 16 bytes long.
 Data: <&#224;  &#158;&#246;           > E0 02 0D 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017E96BCD930, 16 bytes long.
 Data: <   &#158;&#246;           > 10 04 0D 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017E96BCD610, 16 bytes long.
 Data: <p  &#158;&#246;           > 70 04 0D 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000017E96BCDF20, 16 bytes long.
 Data: < &#192; &#158;&#246;           > 18 C0 0B 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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