Task 38616760

Name p38_2_A32_A23_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND6631_1
Workunit 31568537
Created 17 Apr 2026, 22:44:50 UTC
Sent 17 Apr 2026, 22:45:07 UTC
Report deadline 22 Apr 2026, 22:45:07 UTC
Received 17 Apr 2026, 22:50:50 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 652091
Run time 3 min 28 sec
CPU time 49 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 6,457.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 455.22 MB
Peak swap size 4.79 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
23:47:18 (16780): wrapper (7.9.26016): starting
23:47:18 (16780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
run.bat
run.sh
23:47:20 (16780): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:47:20 (16780): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\3\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\3\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\3\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
23:48:48 (16780): C:/Windows/system32/cmd.exe exited; CPU time 49.609375
23:48:48 (16780): app exit status: 0x16
23:48:48 (16780): 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: 1476971 bytes.
Dumping objects ->
{3835193} normal block at 0x000002D9B7176370, 48 bytes long.
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{3835182} normal block at 0x000002D9B7176290, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x000002D9B7176610, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835160} normal block at 0x000002D9B71765A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835149} normal block at 0x000002D9B71766F0, 48 bytes long.
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{3835118} normal block at 0x000002D9B8D7B450, 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) : {3835105} normal block at 0x000002D9B7146730, 8 bytes long.
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{3833955} normal block at 0x000002D9B7146E60, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002D9B7151540, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002D9B7135D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002D9B71523F0, 16 bytes long.
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{292} normal block at 0x000002D9B71523A0, 16 bytes long.
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{291} normal block at 0x000002D9B714C2D0, 32 bytes long.
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{290} normal block at 0x000002D9B7152350, 16 bytes long.
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{289} normal block at 0x000002D9B7152C10, 16 bytes long.
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{288} normal block at 0x000002D9B71524E0, 16 bytes long.
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{287} normal block at 0x000002D9B7153250, 16 bytes long.
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{286} normal block at 0x000002D9B714D060, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002D9B7153200, 16 bytes long.
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{284} normal block at 0x000002D9B714BCD0, 32 bytes long.
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{283} normal block at 0x000002D9B7152BC0, 16 bytes long.
 Data: <&#192;\ &#183;&#217;           > C0 5C 13 B7 D9 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D9B7152D00, 16 bytes long.
 Data: < \ &#183;&#217;           > 98 5C 13 B7 D9 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D9B7152B70, 16 bytes long.
 Data: <p\ &#183;&#217;           > 70 5C 13 B7 D9 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D9B71531B0, 16 bytes long.
 Data: <H\ &#183;&#217;           > 48 5C 13 B7 D9 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D9B7153110, 16 bytes long.
 Data: < \ &#183;&#217;           > 20 5C 13 B7 D9 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D9B7153160, 16 bytes long.
 Data: <&#248;[ &#183;&#217;           > F8 5B 13 B7 D9 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D9B714B610, 32 bytes long.
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{275} normal block at 0x000002D9B7152F30, 16 bytes long.
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{274} normal block at 0x000002D9B7135BD0, 320 bytes long.
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{273} normal block at 0x000002D9B7152B20, 16 bytes long.
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{272} normal block at 0x000002D9B7152AD0, 16 bytes long.
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{271} normal block at 0x000002D9B714B9D0, 32 bytes long.
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{270} normal block at 0x000002D9B7152800, 16 bytes long.
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{269} normal block at 0x000002D9B714C030, 32 bytes long.
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{268} normal block at 0x000002D9B7152A80, 16 bytes long.
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{267} normal block at 0x000002D9B71532A0, 16 bytes long.
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{266} normal block at 0x000002D9B7152FD0, 16 bytes long.
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{265} normal block at 0x000002D9B7152A30, 16 bytes long.
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{264} normal block at 0x000002D9B7152F80, 16 bytes long.
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{263} normal block at 0x000002D9B7152EE0, 16 bytes long.
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{261} normal block at 0x000002D9B7152580, 16 bytes long.
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{260} normal block at 0x000002D9B714CFF0, 40 bytes long.
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{259} normal block at 0x000002D9B71528A0, 16 bytes long.
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{258} normal block at 0x000002D9B7152990, 16 bytes long.
 Data: <87 &#183;&#217;           > 38 37 15 B7 D9 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002D9B714B790, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002D9B7152E90, 16 bytes long.
 Data: < 7 &#183;&#217;           > 10 37 15 B7 D9 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002D9B7153710, 992 bytes long.
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{91} normal block at 0x000002D9B714B5B0, 32 bytes long.
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{90} normal block at 0x000002D9B7146DC0, 16 bytes long.
 Data: < &#214; &#183;&#217;           > 80 D6 14 B7 D9 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002D9B714D680, 40 bytes long.
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{68} normal block at 0x000002D9B7147400, 16 bytes long.
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{67} normal block at 0x000002D9B7147450, 16 bytes long.
 Data: <@&#233;&#197;X&#247;           > 40 E9 C5 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D9B7146780, 16 bytes long.
 Data: <&#248;W&#194;X&#247;           > F8 57 C2 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D9B7147590, 16 bytes long.
 Data: <&#216;W&#194;X&#247;           > D8 57 C2 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D9B7146960, 16 bytes long.
 Data: <P &#194;X&#247;           > 50 04 C2 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D9B71468C0, 16 bytes long.
 Data: <0 &#194;X&#247;           > 30 04 C2 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002D9B71466E0, 16 bytes long.
 Data: <&#224; &#194;X&#247;           > E0 02 C2 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D9B7146B90, 16 bytes long.
 Data: <  &#194;X&#247;           > 10 04 C2 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002D9B7146C30, 16 bytes long.
 Data: <p &#194;X&#247;           > 70 04 C2 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002D9B7146910, 16 bytes long.
 Data: < &#192;&#192;X&#247;           > 18 C0 C0 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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