Task 38615627

Name	p38_2_A27_A26_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND7849_0
Workunit	31567925
Created	17 Apr 2026, 16:53:15 UTC
Sent	17 Apr 2026, 17:32:48 UTC
Report deadline	22 Apr 2026, 17:32:48 UTC
Received	18 Apr 2026, 13:49:56 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	585998
Run time	3 min 57 sec
CPU time	1 min 27 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	17,077.95 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	590.30 MB
Peak swap size	6.44 GB
Peak disk usage	4.20 GB
Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:15:11 (16224): wrapper (7.9.26016): starting
13:15:11 (16224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A26_0.pdb
QB_A27_A26_0.xml
QB_A27_A26.inpcrd
QB_A27_A26_input.yaml
QB_A27_A26.pdb
QB_A27_A26.prmtop
QB_A27_A26_sys.xml
run.bat
run.sh
13:15:12 (16224): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:15:12 (16224): 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\1\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\1\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835217} normal block at 0x000001D9A4A8DAC0, 8 bytes long.
 Data: <        > 00 00 F1 A4 D9 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x000001D9A4A7DD60, 1080 bytes long.
 Data: < !              > E4 21 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001D9A4A81510, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:40:48 (30668): wrapper (7.9.26016): starting
14:40:48 (30668): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849900} normal block at 0x0000023579C6DD40, 8 bytes long.
 Data: <   y5   > 00 00 C2 79 35 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x0000023579C5DD60, 1080 bytes long.
 Data: < [              > 10 5B 00 00 CD CD CD CD C0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000023579C61790, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:47:45 (15788): wrapper (7.9.26016): starting
14:47:45 (15788): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849900} normal block at 0x000001A35AABE650, 8 bytes long.
 Data: <   Z    > 00 00 A4 5A A3 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x000001A35AAADD60, 1080 bytes long.
 Data: <P3      L       > 50 33 00 00 CD CD CD CD 4C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001A35AAB1650, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:17:15 (34324): wrapper (7.9.26016): starting
15:17:15 (34324): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
15:45:12 (9164): wrapper (7.9.26016): starting
15:45:12 (9164): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\1\tmp" existiert bereits.
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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\1\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\1\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\1\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
15:48:27 (9164): C:/Windows/system32/cmd.exe exited; CPU time 87.640625
15:48:27 (9164): app exit status: 0x16
15:48:27 (9164): 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: 2059680 bytes.
Dumping objects ->
{3849988} normal block at 0x00000249FC8A9D90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849977} normal block at 0x00000249FC8A92A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849966} normal block at 0x00000249FC8A9C40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849955} normal block at 0x00000249FC8A9620, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849944} normal block at 0x00000249FC8A98C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849913} normal block at 0x00000249FE4B8EA0, 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) : {3849900} normal block at 0x00000249FC87DBA0, 8 bytes long.
 Data: <  &#196;&#252;I   > 00 00 C4 FC 49 02 00 00 
{3848652} normal block at 0x00000249FC87D380, 8 bytes long.
 Data: <`&#221;&#134;&#252;I   > 60 DD 86 FC 49 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000249FC872440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000249FC86F360, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000249FC885AA0, 16 bytes long.
 Data: <&#232;l &#252;I           > E8 6C 88 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000249FC886450, 16 bytes long.
 Data: <&#192;l &#252;I           > C0 6C 88 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000249FC87FD60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000249FC886360, 16 bytes long.
 Data: < l &#252;I           > 98 6C 88 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000249FC886310, 16 bytes long.
 Data: <pl &#252;I           > 70 6C 88 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000249FC885FF0, 16 bytes long.
 Data: <Hl &#252;I           > 48 6C 88 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000249FC885CD0, 16 bytes long.
 Data: < l &#252;I           > 20 6C 88 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000249FC882060, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000249FC885FA0, 16 bytes long.
 Data: <H &#135;&#252;I           > 48 1A 87 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000249FC87F5E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000249FC886090, 16 bytes long.
 Data: <  &#135;&#252;I           > 20 1A 87 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000249FC8865E0, 16 bytes long.
 Data: <&#248; &#135;&#252;I           > F8 19 87 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000249FC8863B0, 16 bytes long.
 Data: <&#208; &#135;&#252;I           > D0 19 87 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000249FC8868B0, 16 bytes long.
 Data: <&#168; &#135;&#252;I           > A8 19 87 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000249FC886680, 16 bytes long.
 Data: <  &#135;&#252;I           > 80 19 87 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000249FC886180, 16 bytes long.
 Data: <X &#135;&#252;I           > 58 19 87 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000249FC87FCA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000249FC885A50, 16 bytes long.
 Data: <0 &#135;&#252;I           > 30 19 87 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000249FC871930, 320 bytes long.
 Data: <PZ &#252;I   &#160;&#252;&#135;&#252;I   > 50 5A 88 FC 49 02 00 00 A0 FC 87 FC 49 02 00 00 
{280} normal block at 0x00000249FC886590, 16 bytes long.
 Data: < l &#252;I           > 00 6C 88 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000249FC885EB0, 16 bytes long.
 Data: <&#216;k &#252;I           > D8 6B 88 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000249FC87FC40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000249FC886860, 16 bytes long.
 Data: <&#176;k &#252;I           > B0 6B 88 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000249FC880420, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000249FC886810, 16 bytes long.
 Data: <&#248;j &#252;I           > F8 6A 88 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000249FC885A00, 16 bytes long.
 Data: <&#208;j &#252;I           > D0 6A 88 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000249FC885C80, 16 bytes long.
 Data: <&#168;j &#252;I           > A8 6A 88 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000249FC886950, 16 bytes long.
 Data: < j &#252;I           > 80 6A 88 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000249FC8864A0, 16 bytes long.
 Data: <Xj &#252;I           > 58 6A 88 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000249FC886540, 16 bytes long.
 Data: <0j &#252;I           > 30 6A 88 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000249FC885BE0, 16 bytes long.
 Data: <0  &#252;I           > 30 1E 88 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000249FC881E30, 40 bytes long.
 Data: <&#224;[ &#252;I   &#160;&#142;K&#254;I   > E0 5B 88 FC 49 02 00 00 A0 8E 4B FE 49 02 00 00 
{266} normal block at 0x00000249FC8867C0, 16 bytes long.
 Data: < j &#252;I           > 10 6A 88 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000249FC8866D0, 16 bytes long.
 Data: <&#232;i &#252;I           > E8 69 88 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000249FC87FE20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000249FC8864F0, 16 bytes long.
 Data: <&#192;i &#252;I           > C0 69 88 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000249FC8869C0, 992 bytes long.
 Data: <&#240;d &#252;I    &#254;&#135;&#252;I   > F0 64 88 FC 49 02 00 00 20 FE 87 FC 49 02 00 00 
{98} normal block at 0x00000249FC87FD00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000249FC87DFB0, 16 bytes long.
 Data: <&#192;  &#252;I           > C0 1D 88 FC 49 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000249FC881DC0, 40 bytes long.
 Data: <&#176;&#223;&#135;&#252;I    &#253;&#135;&#252;I   > B0 DF 87 FC 49 02 00 00 00 FD 87 FC 49 02 00 00 
{75} normal block at 0x00000249FC87E0F0, 16 bytes long.
 Data: < &#234;&#155;&#240;&#246;           > 80 EA 9B F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000249FC87E0A0, 16 bytes long.
 Data: <@&#233;&#155;&#240;&#246;           > 40 E9 9B F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000249FC87DF60, 16 bytes long.
 Data: <&#248;W &#240;&#246;           > F8 57 98 F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000249FC87D290, 16 bytes long.
 Data: <&#216;W &#240;&#246;           > D8 57 98 F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000249FC87D510, 16 bytes long.
 Data: <P  &#240;&#246;           > 50 04 98 F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000249FC87E190, 16 bytes long.
 Data: <0  &#240;&#246;           > 30 04 98 F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000249FC87DDD0, 16 bytes long.
 Data: <&#224;  &#240;&#246;           > E0 02 98 F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000249FC87DD80, 16 bytes long.
 Data: <   &#240;&#246;           > 10 04 98 F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000249FC87E1E0, 16 bytes long.
 Data: <p  &#240;&#246;           > 70 04 98 F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000249FC87D420, 16 bytes long.
 Data: < &#192;&#150;&#240;&#246;           > 18 C0 96 F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>