Task 38615783

Name p38_2_A10_A06_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND0854_1
Workunit 31567534
Created 17 Apr 2026, 17:18:43 UTC
Sent 17 Apr 2026, 17:38:13 UTC
Report deadline 22 Apr 2026, 17:38:13 UTC
Received 17 Apr 2026, 17:49:44 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 35 sec
CPU time 33 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 540.06 MB
Peak swap size 4.89 GB
Peak disk usage 4.12 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
19:47:20 (8552): wrapper (7.9.26016): starting
19:47:20 (8552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A06_0.pdb
QB_A10_A06_0.xml
QB_A10_A06.inpcrd
QB_A10_A06_input.yaml
QB_A10_A06.pdb
QB_A10_A06.prmtop
QB_A10_A06_sys.xml
run.bat
run.sh
19:47:22 (8552): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:47:22 (8552): 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
19:48:18 (8552): C:/Windows/system32/cmd.exe exited; CPU time 33.156250
19:48:18 (8552): app exit status: 0x16
19:48:18 (8552): 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: 541699 bytes.
Dumping objects ->
{3835261} normal block at 0x000001D96E706BF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x000001D96E7068E0, 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 0x000001D96E7074B0, 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 0x000001D96E707590, 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 0x000001D96E7069C0, 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 0x000001D97025ED70, 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 0x000001D96E6D52E0, 8 bytes long.
 Data: <  <p&#217;   > 00 00 3C 70 D9 01 00 00 
{3833947} normal block at 0x000001D96E6D5560, 8 bytes long.
 Data: < .nn&#217;   > 10 2E 6E 6E D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001D96E6DBD50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D96E6CAEA0, 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 0x000001D96E6E3DE0, 16 bytes long.
 Data: < Gnn&#217;           > 18 47 6E 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D96E6E3520, 16 bytes long.
 Data: <&#240;Fnn&#217;           > F0 46 6E 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D96E6D6DE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001D96E6E41A0, 16 bytes long.
 Data: <&#200;Fnn&#217;           > C8 46 6E 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D96E6E3700, 16 bytes long.
 Data: <&#160;Fnn&#217;           > A0 46 6E 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D96E6E3930, 16 bytes long.
 Data: <xFnn&#217;           > 78 46 6E 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D96E6E3CF0, 16 bytes long.
 Data: <PFnn&#217;           > 50 46 6E 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D96E6DAE70, 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 0x000001D96E6E3BB0, 16 bytes long.
 Data: <X&#190;ln&#217;           > 58 BE 6C 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D96E6D6720, 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 0x000001D96E6E3B60, 16 bytes long.
 Data: <0&#190;ln&#217;           > 30 BE 6C 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D96E6E3660, 16 bytes long.
 Data: < &#190;ln&#217;           > 08 BE 6C 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D96E6E4240, 16 bytes long.
 Data: <&#224; ln&#217;           > E0 BD 6C 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D96E6E3B10, 16 bytes long.
 Data: <&#184; ln&#217;           > B8 BD 6C 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D96E6E40B0, 16 bytes long.
 Data: <  ln&#217;           > 90 BD 6C 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D96E6E3FC0, 16 bytes long.
 Data: <h ln&#217;           > 68 BD 6C 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D96E6D61E0, 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 0x000001D96E6E3A20, 16 bytes long.
 Data: <@ ln&#217;           > 40 BD 6C 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D96E6CBD40, 320 bytes long.
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{269} normal block at 0x000001D96E6E3F20, 16 bytes long.
 Data: <0Fnn&#217;           > 30 46 6E 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D96E6E4380, 16 bytes long.
 Data: < Fnn&#217;           > 08 46 6E 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D96E6D6120, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001D96E6E35C0, 16 bytes long.
 Data: <&#224;Enn&#217;           > E0 45 6E 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D96E6D6AE0, 32 bytes long.
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{264} normal block at 0x000001D96E6E41F0, 16 bytes long.
 Data: <(Enn&#217;           > 28 45 6E 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D96E6E3610, 16 bytes long.
 Data: < Enn&#217;           > 00 45 6E 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D96E6E3ED0, 16 bytes long.
 Data: <&#216;Dnn&#217;           > D8 44 6E 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D96E6E4150, 16 bytes long.
 Data: <&#176;Dnn&#217;           > B0 44 6E 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D96E6E37F0, 16 bytes long.
 Data: < Dnn&#217;           > 88 44 6E 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D96E6E3430, 16 bytes long.
 Data: <`Dnn&#217;           > 60 44 6E 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D96E6E4060, 16 bytes long.
 Data: < &#173;mn&#217;           > 90 AD 6D 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D96E6DAD90, 40 bytes long.
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{255} normal block at 0x000001D96E6E4330, 16 bytes long.
 Data: <@Dnn&#217;           > 40 44 6E 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D96E6E3570, 16 bytes long.
 Data: < Dnn&#217;           > 18 44 6E 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D96E6D6E40, 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 0x000001D96E6E3750, 16 bytes long.
 Data: <&#240;Cnn&#217;           > F0 43 6E 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001D96E6E43F0, 992 bytes long.
 Data: <P7nn&#217;   @nmn&#217;   > 50 37 6E 6E D9 01 00 00 40 6E 6D 6E D9 01 00 00 
{87} normal block at 0x000001D96E6D60C0, 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 0x000001D96E6D55B0, 16 bytes long.
 Data: <&#208;&#171;mn&#217;           > D0 AB 6D 6E D9 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001D96E6DABD0, 40 bytes long.
 Data: <&#176;Umn&#217;   &#192;`mn&#217;   > B0 55 6D 6E D9 01 00 00 C0 60 6D 6E D9 01 00 00 
{64} normal block at 0x000001D96E6D5290, 16 bytes long.
 Data: < &#234;S &#246;           > 80 EA 53 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D96E6D5970, 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 0x000001D96E6D5740, 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 0x000001D96E6D5240, 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 0x000001D96E6D5BF0, 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 0x000001D96E6D51A0, 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 0x000001D96E6D57E0, 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 0x000001D96E6D54C0, 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 0x000001D96E6D4F20, 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 0x000001D96E6D4E30, 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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