Task 38625274

Name p38_2_A17_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND6424_0
Workunit 31575524
Created 23 Apr 2026, 13:27:14 UTC
Sent 23 Apr 2026, 13:27:18 UTC
Report deadline 28 Apr 2026, 13:27:18 UTC
Received 23 Apr 2026, 13:32:02 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 25 sec
CPU time 20 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 413.40 MB
Peak swap size 9.26 GB
Peak disk usage 1.57 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>
15:30:00 (64420): wrapper (7.9.26016): starting
15:30:00 (64420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A08_0.pdb
QB_A17_A08_0.xml
QB_A17_A08.inpcrd
QB_A17_A08_input.yaml
QB_A17_A08.pdb
QB_A17_A08.prmtop
QB_A17_A08_sys.xml
run.bat
run.sh
15:30:01 (64420): Library/usr/bin/tar.exe exited; CPU time 0.031250
15:30:01 (64420): 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
15:30:32 (64420): C:/Windows/system32/cmd.exe exited; CPU time 20.375000
15:30:32 (64420): app exit status: 0x16
15:30:32 (64420): 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: 786161 bytes.
Dumping objects ->
{3835638} normal block at 0x00000186209ECB90, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x00000186209EC500, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x000001861EC80580, 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 0x000001861EC80510, 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 0x000001861EC80740, 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 0x0000018620A35450, 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 0x0000018620A484B0, 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 0x000001861EC7DBF0, 8 bytes long.
 Data: <  * &#134;   > 00 00 2A 1F 86 01 00 00 
{3834728} normal block at 0x0000018620A489B0, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001861EC7DA10, 8 bytes long.
 Data: < <&#169; &#134;   > 80 3C A9 20 86 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001861EC71410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001861EC71CD0, 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 0x000001861EC85A90, 16 bytes long.
 Data: <&#248;e&#200; &#134;           > F8 65 C8 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001861EC859F0, 16 bytes long.
 Data: <&#208;e&#200; &#134;           > D0 65 C8 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001861EC809C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001861EC86120, 16 bytes long.
 Data: <&#168;e&#200; &#134;           > A8 65 C8 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001861EC85810, 16 bytes long.
 Data: < e&#200; &#134;           > 80 65 C8 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001861EC855E0, 16 bytes long.
 Data: <Xe&#200; &#134;           > 58 65 C8 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001861EC85C20, 16 bytes long.
 Data: <0e&#200; &#134;           > 30 65 C8 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001861EC80660, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001861EC85950, 16 bytes long.
 Data: <&#184;&#242;&#198; &#134;           > B8 F2 C6 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001861EC80F60, 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 0x000001861EC858B0, 16 bytes long.
 Data: < &#242;&#198; &#134;           > 90 F2 C6 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001861EC854F0, 16 bytes long.
 Data: <h&#242;&#198; &#134;           > 68 F2 C6 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001861EC85630, 16 bytes long.
 Data: <@&#242;&#198; &#134;           > 40 F2 C6 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001861EC860D0, 16 bytes long.
 Data: < &#242;&#198; &#134;           > 18 F2 C6 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001861EC86080, 16 bytes long.
 Data: <&#240;&#241;&#198; &#134;           > F0 F1 C6 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001861EC85540, 16 bytes long.
 Data: <&#200;&#241;&#198; &#134;           > C8 F1 C6 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001861EC81800, 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 0x000001861EC85C70, 16 bytes long.
 Data: <&#160;&#241;&#198; &#134;           > A0 F1 C6 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001861EC6F1A0, 320 bytes long.
 Data: <p\&#200; &#134;     &#200; &#134;   > 70 5C C8 1E 86 01 00 00 00 18 C8 1E 86 01 00 00 
{272} normal block at 0x000001861EC85BD0, 16 bytes long.
 Data: < e&#200; &#134;           > 10 65 C8 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001861EC85D10, 16 bytes long.
 Data: <&#232;d&#200; &#134;           > E8 64 C8 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001861EC80EA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001861EC85860, 16 bytes long.
 Data: <&#192;d&#200; &#134;           > C0 64 C8 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001861EC81440, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001861EC85F40, 16 bytes long.
 Data: < d&#200; &#134;           > 08 64 C8 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001861EC85DB0, 16 bytes long.
 Data: <&#224;c&#200; &#134;           > E0 63 C8 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001861EC85E00, 16 bytes long.
 Data: <&#184;c&#200; &#134;           > B8 63 C8 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001861EC85B80, 16 bytes long.
 Data: < c&#200; &#134;           > 90 63 C8 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001861EC857C0, 16 bytes long.
 Data: <hc&#200; &#134;           > 68 63 C8 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001861EC85A40, 16 bytes long.
 Data: <@c&#200; &#134;           > 40 63 C8 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001861EC85B30, 16 bytes long.
 Data: <&#224; &#200; &#134;           > E0 02 C8 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001861EC802E0, 40 bytes long.
 Data: <0[&#200; &#134;   PT&#163; &#134;   > 30 5B C8 1E 86 01 00 00 50 54 A3 20 86 01 00 00 
{258} normal block at 0x000001861EC85EF0, 16 bytes long.
 Data: < c&#200; &#134;           > 20 63 C8 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001861EC85AE0, 16 bytes long.
 Data: <&#248;b&#200; &#134;           > F8 62 C8 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001861EC81500, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001861EC85590, 16 bytes long.
 Data: <&#208;b&#200; &#134;           > D0 62 C8 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001861EC862D0, 992 bytes long.
 Data: < U&#200; &#134;     &#200; &#134;   > 90 55 C8 1E 86 01 00 00 00 15 C8 1E 86 01 00 00 
{90} normal block at 0x000001861EC810E0, 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 0x000001861EC7D790, 16 bytes long.
 Data: <&#240; &#199; &#134;           > F0 03 C7 1E 86 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001861EC703F0, 40 bytes long.
 Data: < &#215;&#199; &#134;   &#224; &#200; &#134;   > 90 D7 C7 1E 86 01 00 00 E0 10 C8 1E 86 01 00 00 
{67} normal block at 0x000001861EC7DBA0, 16 bytes long.
 Data: < &#234;&#223;&#253;&#247;           > 80 EA DF FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001861EC7DF60, 16 bytes long.
 Data: <@&#233;&#223;&#253;&#247;           > 40 E9 DF FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001861EC7D4C0, 16 bytes long.
 Data: <&#248;W&#220;&#253;&#247;           > F8 57 DC FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001861EC7D9C0, 16 bytes long.
 Data: <&#216;W&#220;&#253;&#247;           > D8 57 DC FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001861EC7DC90, 16 bytes long.
 Data: <P &#220;&#253;&#247;           > 50 04 DC FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001861EC7DE70, 16 bytes long.
 Data: <0 &#220;&#253;&#247;           > 30 04 DC FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001861EC7DF10, 16 bytes long.
 Data: <&#224; &#220;&#253;&#247;           > E0 02 DC FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001861EC7D1A0, 16 bytes long.
 Data: <  &#220;&#253;&#247;           > 10 04 DC FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001861EC7D510, 16 bytes long.
 Data: <p &#220;&#253;&#247;           > 70 04 DC FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001861EC7D7E0, 16 bytes long.
 Data: < &#192;&#218;&#253;&#247;           > 18 C0 DA FD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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