Task 38615880

Name p38_2_A34_A33_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND1208_1
Workunit 31567998
Created 17 Apr 2026, 17:42:05 UTC
Sent 17 Apr 2026, 17:44:20 UTC
Report deadline 22 Apr 2026, 17:44:20 UTC
Received 17 Apr 2026, 17:55:29 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 652086
Run time 2 min 32 sec
CPU time 28 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 474.44 MB
Peak swap size 4.80 GB
Peak disk usage 1.42 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
19:52:36 (820): wrapper (7.9.26016): starting
19:52:36 (820): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A33_0.pdb
QB_A34_A33_0.xml
QB_A34_A33.inpcrd
QB_A34_A33_input.yaml
QB_A34_A33.pdb
QB_A34_A33.prmtop
QB_A34_A33_sys.xml
run.bat
run.sh
19:52:38 (820): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:52:38 (820): 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
19:53:27 (820): C:/Windows/system32/cmd.exe exited; CPU time 28.859375
19:53:27 (820): app exit status: 0x16
19:53:27 (820): 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: 472081 bytes.
Dumping objects ->
{3835261} normal block at 0x0000020D305D6030, 48 bytes long.
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{3835250} normal block at 0x0000020D305D5EE0, 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 0x0000020D305D6810, 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 0x0000020D305D60A0, 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 0x0000020D305D6A40, 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 0x0000020D321F40D0, 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 0x0000020D305A6320, 8 bytes long.
 Data: <  X0    > 00 00 58 30 0D 02 00 00 
{3833947} normal block at 0x0000020D305A6AF0, 8 bytes long.
 Data: <` (2    > 60 1B 28 32 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000020D305B18C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020D3059D1E0, 80 bytes long.
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{289} normal block at 0x0000020D305B2CC0, 16 bytes long.
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{288} normal block at 0x0000020D305B29A0, 16 bytes long.
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{287} normal block at 0x0000020D305ADF00, 32 bytes long.
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{286} normal block at 0x0000020D305B3300, 16 bytes long.
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{285} normal block at 0x0000020D305B2EF0, 16 bytes long.
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{284} normal block at 0x0000020D305B33A0, 16 bytes long.
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{283} normal block at 0x0000020D305B2B80, 16 bytes long.
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{282} normal block at 0x0000020D305AB540, 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 0x0000020D305B3800, 16 bytes long.
 Data: <x[Y0            > 78 5B 59 30 0D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020D305ADDE0, 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 0x0000020D305B32B0, 16 bytes long.
 Data: <P[Y0            > 50 5B 59 30 0D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020D305B3260, 16 bytes long.
 Data: <([Y0            > 28 5B 59 30 0D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020D305B3120, 16 bytes long.
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{275} normal block at 0x0000020D305B3620, 16 bytes long.
 Data: <&#216;ZY0            > D8 5A 59 30 0D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020D305B2D10, 16 bytes long.
 Data: <&#176;ZY0            > B0 5A 59 30 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020D305B31C0, 16 bytes long.
 Data: < ZY0            > 88 5A 59 30 0D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020D305AD1E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000020D305B3760, 16 bytes long.
 Data: <`ZY0            > 60 5A 59 30 0D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020D30595A60, 320 bytes long.
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{269} normal block at 0x0000020D305B3440, 16 bytes long.
 Data: <P;[0            > 50 3B 5B 30 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020D305B2B30, 16 bytes long.
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{267} normal block at 0x0000020D305AD780, 32 bytes long.
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{266} normal block at 0x0000020D305B36C0, 16 bytes long.
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{265} normal block at 0x0000020D305AD600, 32 bytes long.
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{264} normal block at 0x0000020D305B2D60, 16 bytes long.
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{263} normal block at 0x0000020D305B30D0, 16 bytes long.
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{262} normal block at 0x0000020D305B2EA0, 16 bytes long.
 Data: <&#248;9[0            > F8 39 5B 30 0D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020D305B33F0, 16 bytes long.
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{260} normal block at 0x0000020D305B3170, 16 bytes long.
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{259} normal block at 0x0000020D305B2BD0, 16 bytes long.
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{257} normal block at 0x0000020D305B2FE0, 16 bytes long.
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{256} normal block at 0x0000020D305AB4D0, 40 bytes long.
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{255} normal block at 0x0000020D305B2DB0, 16 bytes long.
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{254} normal block at 0x0000020D305B2F40, 16 bytes long.
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{253} normal block at 0x0000020D305AD240, 32 bytes long.
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{252} normal block at 0x0000020D305B2C20, 16 bytes long.
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{251} normal block at 0x0000020D305B3910, 992 bytes long.
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{87} normal block at 0x0000020D305AD7E0, 32 bytes long.
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{86} normal block at 0x0000020D305A6B40, 16 bytes long.
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{85} normal block at 0x0000020D305AB150, 40 bytes long.
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{64} normal block at 0x0000020D305A6FF0, 16 bytes long.
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{63} normal block at 0x0000020D305A69B0, 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 0x0000020D305A6BE0, 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 0x0000020D305A6230, 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 0x0000020D305A6A50, 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 0x0000020D305A6550, 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 0x0000020D305A6500, 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 0x0000020D305A6140, 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 0x0000020D305A6910, 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 0x0000020D305A6410, 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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