Task 38629441

Name MCL1_RE_A42_A22_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND6218_0
Workunit 31578909
Created 25 Apr 2026, 4:11:55 UTC
Sent 25 Apr 2026, 4:11:55 UTC
Report deadline 30 Apr 2026, 4:11:55 UTC
Received 25 Apr 2026, 9:03:24 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 621622
Run time 4 hours 43 min 56 sec
CPU time 4 hours 13 min 33 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 13,176.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 425.56 MB
Peak swap size 6.50 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:19:58 (17932): wrapper (7.9.26016): starting
07:19:58 (17932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A42_A22_0.pdb
QB_A42_A22_0.xml
QB_A42_A22.inpcrd
QB_A42_A22_input.yaml
QB_A42_A22.pdb
QB_A42_A22.prmtop
QB_A42_A22_sys.xml
run.bat
run.sh
07:20:02 (17932): Library/usr/bin/tar.exe exited; CPU time 0.031250
07:20:02 (17932): 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\10\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\10\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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\10\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\10\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\10\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)
12:02:05 (17932): C:/Windows/system32/cmd.exe exited; CPU time 15213.953125
12:02:05 (17932): app exit status: 0x16
12:02:05 (17932): 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: 234608787 bytes.
Dumping objects ->
{3835300} normal block at 0x000002397702DC90, 48 bytes long.
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{3835289} normal block at 0x000002397702E160, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000002397702E390, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835267} normal block at 0x00000239752F6400, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x00000239752F6320, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835225} normal block at 0x0000023977075F20, 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) : {3835212} normal block at 0x00000239752ED0B0, 8 bytes long.
 Data: <  (u9   > 00 00 28 75 39 02 00 00 
{3833965} normal block at 0x00000239752EDC90, 8 bytes long.
 Data: <pH w9   > 70 48 0D 77 39 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000239752E0E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000239752E2450, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000239752F6A70, 16 bytes long.
 Data: < 	/u9           > 08 09 2F 75 39 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000239752F7790, 16 bytes long.
 Data: <&#224; /u9           > E0 08 2F 75 39 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000239752F1120, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000239752F6E80, 16 bytes long.
 Data: <&#184; /u9           > B8 08 2F 75 39 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000239752F7740, 16 bytes long.
 Data: <  /u9           > 90 08 2F 75 39 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000239752F7150, 16 bytes long.
 Data: <h /u9           > 68 08 2F 75 39 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000239752F7650, 16 bytes long.
 Data: <@ /u9           > 40 08 2F 75 39 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000239752F6160, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000239752F7510, 16 bytes long.
 Data: <&#168;&#238;-u9           > A8 EE 2D 75 39 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000239752F1660, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000239752F6DE0, 16 bytes long.
 Data: < &#238;-u9           > 80 EE 2D 75 39 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000239752F6F70, 16 bytes long.
 Data: <X&#238;-u9           > 58 EE 2D 75 39 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000239752F6D90, 16 bytes long.
 Data: <0&#238;-u9           > 30 EE 2D 75 39 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000239752F69D0, 16 bytes long.
 Data: < &#238;-u9           > 08 EE 2D 75 39 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000239752F7330, 16 bytes long.
 Data: <&#224;&#237;-u9           > E0 ED 2D 75 39 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000239752F6C00, 16 bytes long.
 Data: <&#184;&#237;-u9           > B8 ED 2D 75 39 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000239752F1600, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000239752F6E30, 16 bytes long.
 Data: < &#237;-u9           > 90 ED 2D 75 39 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000239752DED90, 320 bytes long.
 Data: <0n/u9     /u9   > 30 6E 2F 75 39 02 00 00 00 16 2F 75 39 02 00 00 
{278} normal block at 0x00000239752F6D40, 16 bytes long.
 Data: <  /u9           > 20 08 2F 75 39 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000239752F7600, 16 bytes long.
 Data: <&#248; /u9           > F8 07 2F 75 39 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000239752F10C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000239752F7100, 16 bytes long.
 Data: <&#208; /u9           > D0 07 2F 75 39 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000239752F0D60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000239752F6B10, 16 bytes long.
 Data: <  /u9           > 18 07 2F 75 39 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000239752F7010, 16 bytes long.
 Data: <&#240; /u9           > F0 06 2F 75 39 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000239752F70B0, 16 bytes long.
 Data: <&#200; /u9           > C8 06 2F 75 39 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000239752F75B0, 16 bytes long.
 Data: <&#160; /u9           > A0 06 2F 75 39 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000239752F6980, 16 bytes long.
 Data: <x /u9           > 78 06 2F 75 39 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000239752F72E0, 16 bytes long.
 Data: <P /u9           > 50 06 2F 75 39 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000239752F7560, 16 bytes long.
 Data: < g/u9           > 10 67 2F 75 39 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000239752F6710, 40 bytes long.
 Data: <`u/u9    _ w9   > 60 75 2F 75 39 02 00 00 20 5F 07 77 39 02 00 00 
{264} normal block at 0x00000239752F71A0, 16 bytes long.
 Data: <0 /u9           > 30 06 2F 75 39 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000239752F7060, 16 bytes long.
 Data: <  /u9           > 08 06 2F 75 39 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000239752F13C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000239752F6F20, 16 bytes long.
 Data: <&#224; /u9           > E0 05 2F 75 39 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000239752F05E0, 992 bytes long.
 Data: < o/u9   &#192; /u9   > 20 6F 2F 75 39 02 00 00 C0 13 2F 75 39 02 00 00 
{96} normal block at 0x00000239752F1420, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000239752EDBA0, 16 bytes long.
 Data: <&#208;a/u9           > D0 61 2F 75 39 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000239752F61D0, 40 bytes long.
 Data: <&#160;&#219;.u9     /u9   > A0 DB 2E 75 39 02 00 00 20 14 2F 75 39 02 00 00 
{73} normal block at 0x00000239752ED970, 16 bytes long.
 Data: < &#234;&#229;&#151;&#246;           > 80 EA E5 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000239752ED2E0, 16 bytes long.
 Data: <@&#233;&#229;&#151;&#246;           > 40 E9 E5 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000239752EDBF0, 16 bytes long.
 Data: <&#248;W&#226;&#151;&#246;           > F8 57 E2 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000239752ED290, 16 bytes long.
 Data: <&#216;W&#226;&#151;&#246;           > D8 57 E2 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000239752EE000, 16 bytes long.
 Data: <P &#226;&#151;&#246;           > 50 04 E2 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000239752ED600, 16 bytes long.
 Data: <0 &#226;&#151;&#246;           > 30 04 E2 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000239752ED560, 16 bytes long.
 Data: <&#224; &#226;&#151;&#246;           > E0 02 E2 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000239752EDFB0, 16 bytes long.
 Data: <  &#226;&#151;&#246;           > 10 04 E2 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000239752ED880, 16 bytes long.
 Data: <p &#226;&#151;&#246;           > 70 04 E2 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000239752EDEC0, 16 bytes long.
 Data: < &#192;&#224;&#151;&#246;           > 18 C0 E0 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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