Task 38621358

Name MCL1_A41_A06_r0_3-QUICO_ATM_OpenFF_MCL1-3-6-RND2655_0
Workunit 31572239
Created 20 Apr 2026, 9:06:38 UTC
Sent 20 Apr 2026, 9:07:00 UTC
Report deadline 25 Apr 2026, 9:07:00 UTC
Received 20 Apr 2026, 9:25:27 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 646098
Run time 16 min 12 sec
CPU time 13 min 10 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 21,610.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 512.28 MB
Peak swap size 8.10 GB
Peak disk usage 2.88 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>
03:08:57 (22484): wrapper (7.9.26016): starting
03:08:57 (22484): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A06_0.pdb
QB_A41_A06_0.xml
QB_A41_A06.inpcrd
QB_A41_A06_input.yaml
QB_A41_A06.pdb
QB_A41_A06.prmtop
QB_A41_A06_sys.xml
run.bat
run.sh
03:08:58 (22484): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:08:58 (22484): 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\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 'C:\ProgramData\BOINC\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 "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\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\0\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\0\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_ILLEGAL_ADDRESS (700)
03:23:17 (22484): C:/Windows/system32/cmd.exe exited; CPU time 790.390625
03:23:17 (22484): app exit status: 0x16
03:23:17 (22484): 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: 18355103 bytes.
Dumping objects ->
{3835481} normal block at 0x00000208580AFA50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x00000208580AFBA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x00000208580AFAC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x00000208580AF970, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x00000208580AFB30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x0000020856379F70, 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) : {3835393} normal block at 0x000002085634D250, 8 bytes long.
 Data: <   V    > 00 00 99 56 08 02 00 00 
{3833959} normal block at 0x000002085634E0B0, 8 bytes long.
 Data: <&#224;( X    > E0 28 18 58 08 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020856340F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020856341C90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000020856356460, 16 bytes long.
 Data: < k5V            > 18 6B 35 56 08 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000208563563C0, 16 bytes long.
 Data: <&#240;j5V            > F0 6A 35 56 08 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000208563511B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000020856356370, 16 bytes long.
 Data: <&#200;j5V            > C8 6A 35 56 08 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000208563562D0, 16 bytes long.
 Data: <&#160;j5V            > A0 6A 35 56 08 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020856356190, 16 bytes long.
 Data: <xj5V            > 78 6A 35 56 08 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020856355BA0, 16 bytes long.
 Data: <Pj5V            > 50 6A 35 56 08 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020856353FE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000020856355A10, 16 bytes long.
 Data: <x&#253;3V            > 78 FD 33 56 08 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020856350CD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000020856356140, 16 bytes long.
 Data: <P&#253;3V            > 50 FD 33 56 08 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020856355970, 16 bytes long.
 Data: <(&#253;3V            > 28 FD 33 56 08 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020856356000, 16 bytes long.
 Data: < &#253;3V            > 00 FD 33 56 08 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020856356550, 16 bytes long.
 Data: <&#216;&#252;3V            > D8 FC 33 56 08 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020856356640, 16 bytes long.
 Data: <&#176;&#252;3V            > B0 FC 33 56 08 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020856355B00, 16 bytes long.
 Data: < &#252;3V            > 88 FC 33 56 08 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020856351150, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000020856355B50, 16 bytes long.
 Data: <`&#252;3V            > 60 FC 33 56 08 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002085633FC60, 320 bytes long.
 Data: <P[5V    P 5V    > 50 5B 35 56 08 02 00 00 50 11 35 56 08 02 00 00 
{275} normal block at 0x0000020856355AB0, 16 bytes long.
 Data: <0j5V            > 30 6A 35 56 08 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020856356320, 16 bytes long.
 Data: < j5V            > 08 6A 35 56 08 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000208563516F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000020856355FB0, 16 bytes long.
 Data: <&#224;i5V            > E0 69 35 56 08 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000208563510F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000020856355830, 16 bytes long.
 Data: <(i5V            > 28 69 35 56 08 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020856356500, 16 bytes long.
 Data: < i5V            > 00 69 35 56 08 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020856356050, 16 bytes long.
 Data: <&#216;h5V            > D8 68 35 56 08 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000208563561E0, 16 bytes long.
 Data: <&#176;h5V            > B0 68 35 56 08 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020856355F60, 16 bytes long.
 Data: < h5V            > 88 68 35 56 08 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020856356780, 16 bytes long.
 Data: <`h5V            > 60 68 35 56 08 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020856355CE0, 16 bytes long.
 Data: <&#208;C5V            > D0 43 35 56 08 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000208563543D0, 40 bytes long.
 Data: <&#224;\5V    p&#159;7V    > E0 5C 35 56 08 02 00 00 70 9F 37 56 08 02 00 00 
{261} normal block at 0x00000208563566E0, 16 bytes long.
 Data: <@h5V            > 40 68 35 56 08 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020856355F10, 16 bytes long.
 Data: < h5V            > 18 68 35 56 08 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020856351690, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000020856356410, 16 bytes long.
 Data: <&#240;g5V            > F0 67 35 56 08 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000208563567F0, 992 bytes long.
 Data: < d5V      5V    > 10 64 35 56 08 02 00 00 90 16 35 56 08 02 00 00 
{93} normal block at 0x0000020856351630, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002085634D570, 16 bytes long.
 Data: <&#176;D5V            > B0 44 35 56 08 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000208563544B0, 40 bytes long.
 Data: <p&#213;4V    0 5V    > 70 D5 34 56 08 02 00 00 30 16 35 56 08 02 00 00 
{70} normal block at 0x000002085634D3E0, 16 bytes long.
 Data: < &#234; 8&#246;           > 80 EA 08 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002085634D8E0, 16 bytes long.
 Data: <@&#233; 8&#246;           > 40 E9 08 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002085634D7A0, 16 bytes long.
 Data: <&#248;W 8&#246;           > F8 57 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002085634D7F0, 16 bytes long.
 Data: <&#216;W 8&#246;           > D8 57 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002085634E100, 16 bytes long.
 Data: <P  8&#246;           > 50 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002085634D340, 16 bytes long.
 Data: <0  8&#246;           > 30 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002085634D890, 16 bytes long.
 Data: <&#224;  8&#246;           > E0 02 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002085634DA70, 16 bytes long.
 Data: <   8&#246;           > 10 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002085634E010, 16 bytes long.
 Data: <p  8&#246;           > 70 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002085634DB10, 16 bytes long.
 Data: < &#192; 8&#246;           > 18 C0 03 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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