Task 38614812

Name p38_2_A05_A24_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND9776_0
Workunit 31567171
Created 17 Apr 2026, 13:44:39 UTC
Sent 17 Apr 2026, 13:50:16 UTC
Report deadline 22 Apr 2026, 13:50:16 UTC
Received 17 Apr 2026, 13:55:52 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 652091
Run time 3 min 56 sec
CPU time 57 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 6,457.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 616.89 MB
Peak swap size 5.11 GB
Peak disk usage 1.42 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:53:05 (20644): wrapper (7.9.26016): starting
14:53:05 (20644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A24_0.pdb
QB_A05_A24_0.xml
QB_A05_A24.inpcrd
QB_A05_A24_input.yaml
QB_A05_A24.pdb
QB_A05_A24.prmtop
QB_A05_A24_sys.xml
run.bat
run.sh
14:53:08 (20644): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:53:08 (20644): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
    (pos,vel) = job['openmm_worker'].get_posvel()
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
    state = self.context.getState(getPositions=True, getVelocities=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Error downloading array posq: CUDA_ERROR_UNKNOWN (999)
14:54:44 (20644): C:/Windows/system32/cmd.exe exited; CPU time 57.609375
14:54:44 (20644): app exit status: 0x16
14:54:44 (20644): 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: 1510747 bytes.
Dumping objects ->
{3835183} normal block at 0x00000221D6030ED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x00000221D6031090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835161} normal block at 0x00000221D60307D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835150} normal block at 0x00000221D60312C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x00000221D6031250, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835108} normal block at 0x00000221D60DF5F0, 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) : {3835095} normal block at 0x00000221D443B380, 8 bytes long.
 Data: <  A&#212;!   > 00 00 41 D4 21 02 00 00 
{3833953} normal block at 0x00000221D443B290, 8 bytes long.
 Data: <p&#192; &#214;!   > 70 C0 1C D6 21 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000221D4444FB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000221D442B670, 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 0x00000221D4446320, 16 bytes long.
 Data: <8wD&#212;!           > 38 77 44 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000221D4446A50, 16 bytes long.
 Data: < wD&#212;!           > 10 77 44 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000221D44421B0, 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 0x00000221D4446A00, 16 bytes long.
 Data: <&#232;vD&#212;!           > E8 76 44 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000221D44469B0, 16 bytes long.
 Data: <&#192;vD&#212;!           > C0 76 44 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000221D44468C0, 16 bytes long.
 Data: < vD&#212;!           > 98 76 44 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000221D4446870, 16 bytes long.
 Data: <pvD&#212;!           > 70 76 44 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000221D4441DF0, 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 0x00000221D44461E0, 16 bytes long.
 Data: <x C&#212;!           > 78 02 43 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000221D4442870, 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 0x00000221D44462D0, 16 bytes long.
 Data: <P C&#212;!           > 50 02 43 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000221D4446550, 16 bytes long.
 Data: <( C&#212;!           > 28 02 43 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000221D4446820, 16 bytes long.
 Data: <  C&#212;!           > 00 02 43 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000221D4446EB0, 16 bytes long.
 Data: <&#216; C&#212;!           > D8 01 43 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000221D4446C80, 16 bytes long.
 Data: <&#176; C&#212;!           > B0 01 43 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000221D4446BE0, 16 bytes long.
 Data: <  C&#212;!           > 88 01 43 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000221D44427B0, 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 0x00000221D4446780, 16 bytes long.
 Data: <` C&#212;!           > 60 01 43 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000221D4430160, 320 bytes long.
 Data: < gD&#212;!   &#176;'D&#212;!   > 80 67 44 D4 21 02 00 00 B0 27 44 D4 21 02 00 00 
{272} normal block at 0x00000221D4446690, 16 bytes long.
 Data: <PvD&#212;!           > 50 76 44 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000221D44467D0, 16 bytes long.
 Data: <(vD&#212;!           > 28 76 44 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000221D4442B70, 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 0x00000221D4446730, 16 bytes long.
 Data: < vD&#212;!           > 00 76 44 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000221D4442E70, 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 0x00000221D4446140, 16 bytes long.
 Data: <HuD&#212;!           > 48 75 44 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000221D44460F0, 16 bytes long.
 Data: < uD&#212;!           > 20 75 44 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000221D4446190, 16 bytes long.
 Data: <&#248;tD&#212;!           > F8 74 44 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000221D4446D70, 16 bytes long.
 Data: <&#208;tD&#212;!           > D0 74 44 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000221D44463C0, 16 bytes long.
 Data: <&#168;tD&#212;!           > A8 74 44 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000221D4446640, 16 bytes long.
 Data: < tD&#212;!           > 80 74 44 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000221D4446C30, 16 bytes long.
 Data: <&#176; D&#212;!           > B0 18 44 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000221D44418B0, 40 bytes long.
 Data: <0lD&#212;!   &#240;&#245; &#214;!   > 30 6C 44 D4 21 02 00 00 F0 F5 0D D6 21 02 00 00 
{258} normal block at 0x00000221D4446280, 16 bytes long.
 Data: <`tD&#212;!           > 60 74 44 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000221D4446AA0, 16 bytes long.
 Data: <8tD&#212;!           > 38 74 44 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000221D4442A50, 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 0x00000221D44466E0, 16 bytes long.
 Data: < tD&#212;!           > 10 74 44 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000221D4447410, 992 bytes long.
 Data: <&#224;fD&#212;!   P*D&#212;!   > E0 66 44 D4 21 02 00 00 50 2A 44 D4 21 02 00 00 
{90} normal block at 0x00000221D4442150, 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 0x00000221D443B790, 16 bytes long.
 Data: <  D&#212;!           > 00 1A 44 D4 21 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000221D4441A00, 40 bytes long.
 Data: < &#183;C&#212;!   P!D&#212;!   > 90 B7 43 D4 21 02 00 00 50 21 44 D4 21 02 00 00 
{67} normal block at 0x00000221D443B650, 16 bytes long.
 Data: < &#234; 8&#246;           > 80 EA 8F 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000221D443C000, 16 bytes long.
 Data: <@&#233; 8&#246;           > 40 E9 8F 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000221D443B830, 16 bytes long.
 Data: <&#248;W&#140;8&#246;           > F8 57 8C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000221D443B6F0, 16 bytes long.
 Data: <&#216;W&#140;8&#246;           > D8 57 8C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000221D443BFB0, 16 bytes long.
 Data: <P &#140;8&#246;           > 50 04 8C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000221D443B600, 16 bytes long.
 Data: <0 &#140;8&#246;           > 30 04 8C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000221D443BBF0, 16 bytes long.
 Data: <&#224; &#140;8&#246;           > E0 02 8C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000221D443C140, 16 bytes long.
 Data: <  &#140;8&#246;           > 10 04 8C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000221D443B2E0, 16 bytes long.
 Data: <p &#140;8&#246;           > 70 04 8C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000221D443B420, 16 bytes long.
 Data: < &#192;&#138;8&#246;           > 18 C0 8A 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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