Task 38615838

Name p38_2_A05_A33_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND0833_0
Workunit 31568057
Created 17 Apr 2026, 17:33:29 UTC
Sent 17 Apr 2026, 17:55:29 UTC
Report deadline 22 Apr 2026, 17:55:29 UTC
Received 17 Apr 2026, 18:06:34 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 652086
Run time 3 min 25 sec
CPU time 1 min 8 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 11,856.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 461.66 MB
Peak swap size 4.79 GB
Peak disk usage 1.49 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
20:03:04 (8876): wrapper (7.9.26016): starting
20:03:04 (8876): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A33_0.pdb
QB_A05_A33_0.xml
QB_A05_A33.inpcrd
QB_A05_A33_input.yaml
QB_A05_A33.pdb
QB_A05_A33.prmtop
QB_A05_A33_sys.xml
run.bat
run.sh
20:03:06 (8876): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:03:06 (8876): 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 'C:\ProgramData\BOINC\slots\13\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 'C:\ProgramData\BOINC\slots\13\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 "C:\ProgramData\BOINC\slots\13\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\13\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 "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\13\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 "C:\ProgramData\BOINC\slots\13\Lib\site-packages\openmm\app\simulation.py", line 106, in __init__
    self.context = mm.Context(self.system, self.integrator, platform, platformProperties)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\13\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
20:04:49 (8876): C:/Windows/system32/cmd.exe exited; CPU time 68.984375
20:04:49 (8876): app exit status: 0x16
20:04:49 (8876): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 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: 893047 bytes.
Dumping objects ->
{3835261} normal block at 0x0000011753FF7270, 48 bytes long.
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{3835250} normal block at 0x0000011753FF7120, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x0000011753FF7970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835228} normal block at 0x0000011753FF7200, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x0000011753FF74A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835186} normal block at 0x0000011755A5C870, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835173} normal block at 0x0000011753FC6050, 8 bytes long.
 Data: <  &#246;S    > 00 00 F6 53 17 01 00 00 
{3833947} normal block at 0x0000011753FC5650, 8 bytes long.
 Data: <  &#180;U    > 10 80 B4 55 17 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000011753FCB100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000011753FB5BE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000011753FD41A0, 16 bytes long.
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{288} normal block at 0x0000011753FD39D0, 16 bytes long.
 Data: <`J&#253;S            > 60 4A FD 53 17 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000011753FCC850, 32 bytes long.
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{286} normal block at 0x0000011753FD4100, 16 bytes long.
 Data: <8J&#253;S            > 38 4A FD 53 17 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000011753FD4150, 16 bytes long.
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{284} normal block at 0x0000011753FD3A70, 16 bytes long.
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{283} normal block at 0x0000011753FD44C0, 16 bytes long.
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{282} normal block at 0x0000011753FCD770, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000011753FD3890, 16 bytes long.
 Data: <x[&#251;S            > 78 5B FB 53 17 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000011753FCCD30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000011753FD3B60, 16 bytes long.
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{277} normal block at 0x0000011753FD3980, 16 bytes long.
 Data: <([&#251;S            > 28 5B FB 53 17 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000011753FD3E80, 16 bytes long.
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{275} normal block at 0x0000011753FD3ED0, 16 bytes long.
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{274} normal block at 0x0000011753FD4600, 16 bytes long.
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{273} normal block at 0x0000011753FD46F0, 16 bytes long.
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{272} normal block at 0x0000011753FCCD90, 32 bytes long.
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{271} normal block at 0x0000011753FD40B0, 16 bytes long.
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{270} normal block at 0x0000011753FB5A60, 320 bytes long.
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{269} normal block at 0x0000011753FD4060, 16 bytes long.
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{268} normal block at 0x0000011753FD37F0, 16 bytes long.
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{267} normal block at 0x0000011753FCCF10, 32 bytes long.
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{266} normal block at 0x0000011753FD3840, 16 bytes long.
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{265} normal block at 0x0000011753FCCBB0, 32 bytes long.
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{264} normal block at 0x0000011753FD4010, 16 bytes long.
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{263} normal block at 0x0000011753FD3CF0, 16 bytes long.
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{262} normal block at 0x0000011753FD3FC0, 16 bytes long.
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{261} normal block at 0x0000011753FD3DE0, 16 bytes long.
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{260} normal block at 0x0000011753FD3BB0, 16 bytes long.
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{259} normal block at 0x0000011753FD4240, 16 bytes long.
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{257} normal block at 0x0000011753FD45B0, 16 bytes long.
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{256} normal block at 0x0000011753FCD700, 40 bytes long.
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{255} normal block at 0x0000011753FD3E30, 16 bytes long.
 Data: <&#176;G&#253;S            > B0 47 FD 53 17 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000011753FD3930, 16 bytes long.
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{253} normal block at 0x0000011753FCCEB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000011753FD3AC0, 16 bytes long.
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{251} normal block at 0x0000011753FD4760, 992 bytes long.
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{87} normal block at 0x0000011753FCC4F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000011753FC5880, 16 bytes long.
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{85} normal block at 0x0000011753FCD850, 40 bytes long.
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{64} normal block at 0x0000011753FC5830, 16 bytes long.
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{63} normal block at 0x0000011753FC5EC0, 16 bytes long.
 Data: <@&#233;S &#246;           > 40 E9 53 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000011753FC57E0, 16 bytes long.
 Data: <&#248;WP &#246;           > F8 57 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000011753FC5FB0, 16 bytes long.
 Data: <&#216;WP &#246;           > D8 57 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000011753FC5E20, 16 bytes long.
 Data: <P P &#246;           > 50 04 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000011753FC5740, 16 bytes long.
 Data: <0 P &#246;           > 30 04 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000011753FC60F0, 16 bytes long.
 Data: <&#224; P &#246;           > E0 02 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000011753FC5420, 16 bytes long.
 Data: <  P &#246;           > 10 04 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000011753FC60A0, 16 bytes long.
 Data: <p P &#246;           > 70 04 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000011753FC5920, 16 bytes long.
 Data: < &#192;N &#246;           > 18 C0 4E 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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