Task 38625171

Name p38_2_A04_A29_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND9045_0
Workunit 31575442
Created 23 Apr 2026, 10:32:05 UTC
Sent 23 Apr 2026, 10:32:13 UTC
Report deadline 28 Apr 2026, 10:32:13 UTC
Received 23 Apr 2026, 10:36:07 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 29 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 483.02 MB
Peak swap size 9.32 GB
Peak disk usage 1.49 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>
12:33:26 (42084): wrapper (7.9.26016): starting
12:33:26 (42084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
12:33:28 (42084): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:33:28 (42084): 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
12:33:59 (42084): C:/Windows/system32/cmd.exe exited; CPU time 20.546875
12:33:59 (42084): app exit status: 0x16
12:33:59 (42084): 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: 747041 bytes.
Dumping objects ->
{3835638} normal block at 0x000001AC2FFDA7A0, 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 0x000001AC2FFDA500, 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 0x000001AC2FF625F0, 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 0x000001AC2FF62510, 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 0x000001AC2FF62970, 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 0x000001AC31CB71B0, 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 0x000001AC2FFD7EC0, 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 0x000001AC2FF5F870, 8 bytes long.
 Data: <  M0&#172;   > 00 00 4D 30 AC 01 00 00 
{3834728} normal block at 0x000001AC2FFD92C0, 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 0x000001AC2FF5EE20, 8 bytes long.
 Data: <&#240;&#251;&#204;1&#172;   > F0 FB CC 31 AC 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001AC2FF51970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AC2FF52EE0, 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 0x000001AC2FF678A0, 16 bytes long.
 Data: <&#184;&#131;&#246;/&#172;           > B8 83 F6 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AC2FF67260, 16 bytes long.
 Data: < &#131;&#246;/&#172;           > 90 83 F6 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AC2FF62D60, 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 0x000001AC2FF671C0, 16 bytes long.
 Data: <h&#131;&#246;/&#172;           > 68 83 F6 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AC2FF67850, 16 bytes long.
 Data: <@&#131;&#246;/&#172;           > 40 83 F6 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AC2FF67120, 16 bytes long.
 Data: < &#131;&#246;/&#172;           > 18 83 F6 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AC2FF67800, 16 bytes long.
 Data: <&#240;&#130;&#246;/&#172;           > F0 82 F6 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AC2FF62A50, 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 0x000001AC2FF68020, 16 bytes long.
 Data: <&#184; &#245;/&#172;           > B8 0D F5 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AC2FF63A80, 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 0x000001AC2FF67EE0, 16 bytes long.
 Data: <  &#245;/&#172;           > 90 0D F5 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AC2FF670D0, 16 bytes long.
 Data: <h &#245;/&#172;           > 68 0D F5 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AC2FF677B0, 16 bytes long.
 Data: <@ &#245;/&#172;           > 40 0D F5 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AC2FF67E40, 16 bytes long.
 Data: <  &#245;/&#172;           > 18 0D F5 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AC2FF679E0, 16 bytes long.
 Data: <&#240; &#245;/&#172;           > F0 0C F5 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AC2FF67210, 16 bytes long.
 Data: <&#200; &#245;/&#172;           > C8 0C F5 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AC2FF63900, 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 0x000001AC2FF67DF0, 16 bytes long.
 Data: <&#160; &#245;/&#172;           > A0 0C F5 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AC2FF50CA0, 320 bytes long.
 Data: <&#240;}&#246;/&#172;    9&#246;/&#172;   > F0 7D F6 2F AC 01 00 00 00 39 F6 2F AC 01 00 00 
{272} normal block at 0x000001AC2FF678F0, 16 bytes long.
 Data: <&#208;&#130;&#246;/&#172;           > D0 82 F6 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AC2FF67DA0, 16 bytes long.
 Data: <&#168;&#130;&#246;/&#172;           > A8 82 F6 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AC2FF62CA0, 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 0x000001AC2FF67D50, 16 bytes long.
 Data: < &#130;&#246;/&#172;           > 80 82 F6 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AC2FF63840, 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 0x000001AC2FF67F30, 16 bytes long.
 Data: <&#200; &#246;/&#172;           > C8 81 F6 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AC2FF673F0, 16 bytes long.
 Data: <&#160; &#246;/&#172;           > A0 81 F6 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AC2FF67FD0, 16 bytes long.
 Data: <x &#246;/&#172;           > 78 81 F6 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AC2FF67C10, 16 bytes long.
 Data: <P &#246;/&#172;           > 50 81 F6 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AC2FF673A0, 16 bytes long.
 Data: <( &#246;/&#172;           > 28 81 F6 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AC2FF67D00, 16 bytes long.
 Data: <  &#246;/&#172;           > 00 81 F6 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AC2FF67F80, 16 bytes long.
 Data: < %&#246;/&#172;           > 80 25 F6 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AC2FF62580, 40 bytes long.
 Data: <  &#246;/&#172;   &#176;q&#203;1&#172;   > 80 7F F6 2F AC 01 00 00 B0 71 CB 31 AC 01 00 00 
{258} normal block at 0x000001AC2FF67CB0, 16 bytes long.
 Data: <&#224; &#246;/&#172;           > E0 80 F6 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AC2FF67670, 16 bytes long.
 Data: <&#184; &#246;/&#172;           > B8 80 F6 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AC2FF63720, 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 0x000001AC2FF67BC0, 16 bytes long.
 Data: <  &#246;/&#172;           > 90 80 F6 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AC2FF68090, 992 bytes long.
 Data: <&#192;{&#246;/&#172;    7&#246;/&#172;   > C0 7B F6 2F AC 01 00 00 20 37 F6 2F AC 01 00 00 
{90} normal block at 0x000001AC2FF62F40, 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 0x000001AC2FF5EDD0, 16 bytes long.
 Data: <@&#228;&#244;/&#172;           > 40 E4 F4 2F AC 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001AC2FF4E440, 40 bytes long.
 Data: <&#208;&#237;&#245;/&#172;   @/&#246;/&#172;   > D0 ED F5 2F AC 01 00 00 40 2F F6 2F AC 01 00 00 
{67} normal block at 0x000001AC2FF5F3C0, 16 bytes long.
 Data: < &#234;X9&#247;           > 80 EA 58 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AC2FF5F690, 16 bytes long.
 Data: <@&#233;X9&#247;           > 40 E9 58 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AC2FF5F140, 16 bytes long.
 Data: <&#248;WU9&#247;           > F8 57 55 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AC2FF5FA50, 16 bytes long.
 Data: <&#216;WU9&#247;           > D8 57 55 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AC2FF5F550, 16 bytes long.
 Data: <P U9&#247;           > 50 04 55 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AC2FF5F190, 16 bytes long.
 Data: <0 U9&#247;           > 30 04 55 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AC2FF5F7D0, 16 bytes long.
 Data: <&#224; U9&#247;           > E0 02 55 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AC2FF5EEC0, 16 bytes long.
 Data: <  U9&#247;           > 10 04 55 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AC2FF5F050, 16 bytes long.
 Data: <p U9&#247;           > 70 04 55 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AC2FF5F500, 16 bytes long.
 Data: < &#192;S9&#247;           > 18 C0 53 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra