Task 38597259

Name	BACE_A24_A32_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-0-6-RND2884_1
Workunit	31552715
Created	8 Apr 2026, 7:44:56 UTC
Sent	8 Apr 2026, 8:05:59 UTC
Report deadline	13 Apr 2026, 8:05:59 UTC
Received	8 Apr 2026, 18:43:30 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	619891
Run time	16 min 43 sec
CPU time	16 min 43 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	16,318.72 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	553.04 MB
Peak swap size	11.18 GB
Peak disk usage	2.79 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>
11:52:09 (42288): wrapper (7.9.26016): starting
11:52:09 (42288): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A32_0.pdb
QB_A24_A32_0.xml
QB_A24_A32.inpcrd
QB_A24_A32_input.yaml
QB_A24_A32.pdb
QB_A24_A32.prmtop
QB_A24_A32_sys.xml
run.bat
run.sh
11:52:10 (42288): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:52:10 (42288): 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.
12:25:27 (41112): wrapper (7.9.26016): starting
12:25:27 (41112): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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_INVALID_VALUE (1)
12:41:40 (41112): C:/Windows/system32/cmd.exe exited; CPU time 1003.328125
12:41:40 (41112): app exit status: 0x16
12:41:40 (41112): 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: 20975096 bytes.
Dumping objects ->
{1612} normal block at 0x0000029DE0D81790, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1601} normal block at 0x0000029DE0D816B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1590} normal block at 0x0000029DE0D81B80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1579} normal block at 0x0000029DE0D81720, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1568} normal block at 0x0000029DE0D81640, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1537} normal block at 0x0000029DE0D712B0, 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) : {1524} normal block at 0x0000029DE0D88360, 8 bytes long.
 Data: <        > 00 00 05 E1 9D 02 00 00 
{317} normal block at 0x0000029DE0D88310, 8 bytes long.
 Data: <        > A0 91 D8 E0 9D 02 00 00 
{308} normal block at 0x0000029DE0D7B0A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{307} normal block at 0x0000029DE0D887C0, 16 bytes long.
 Data: <                > A8 90 D8 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000029DE0D885E0, 16 bytes long.
 Data: <                > 80 90 D8 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000029DE0D85E90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{304} normal block at 0x0000029DE0D88590, 16 bytes long.
 Data: <X               > 58 90 D8 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000029DE0D88B30, 16 bytes long.
 Data: <0               > 30 90 D8 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000029DE0D88540, 16 bytes long.
 Data: <                > 08 90 D8 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000029DE0D884A0, 16 bytes long.
 Data: <                > E0 8F D8 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000029DE0D815D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{299} normal block at 0x0000029DE0D88450, 16 bytes long.
 Data: <                > A8 0E D7 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000029DE0D86430, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{297} normal block at 0x0000029DE0D88400, 16 bytes long.
 Data: <                > 80 0E D7 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029DE0D87FA0, 16 bytes long.
 Data: <X               > 58 0E D7 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029DE0D87EB0, 16 bytes long.
 Data: <0               > 30 0E D7 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029DE0D882C0, 16 bytes long.
 Data: <                > 08 0E D7 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029DE0D886D0, 16 bytes long.
 Data: <                > E0 0D D7 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029DE0D88270, 16 bytes long.
 Data: <                > B8 0D D7 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029DE0D86250, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{289} normal block at 0x0000029DE0D88220, 16 bytes long.
 Data: <                > 90 0D D7 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029DE0D70D90, 320 bytes long.
 Data: <        Pb      > 20 82 D8 E0 9D 02 00 00 50 62 D8 E0 9D 02 00 00 
{287} normal block at 0x0000029DE0D88A90, 16 bytes long.
 Data: <                > C0 8F D8 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029DE0D88770, 16 bytes long.
 Data: <                > 98 8F D8 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029DE0D86130, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{284} normal block at 0x0000029DE0D87E60, 16 bytes long.
 Data: <p               > 70 8F D8 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029DE0D86850, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{282} normal block at 0x0000029DE0D881D0, 16 bytes long.
 Data: <                > B8 8E D8 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029DE0D88180, 16 bytes long.
 Data: <                > 90 8E D8 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029DE0D888B0, 16 bytes long.
 Data: <h               > 68 8E D8 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029DE0D88090, 16 bytes long.
 Data: <@               > 40 8E D8 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029DE0D88040, 16 bytes long.
 Data: <                > 18 8E D8 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029DE0D87FF0, 16 bytes long.
 Data: <                > F0 8D D8 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029DE0D88A40, 16 bytes long.
 Data: <                > 10 1B D8 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029DE0D81B10, 40 bytes long.
 Data: <@               > 40 8A D8 E0 9D 02 00 00 B0 12 D7 E0 9D 02 00 00 
{273} normal block at 0x0000029DE0D88130, 16 bytes long.
 Data: <                > D0 8D D8 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029DE0D88D10, 16 bytes long.
 Data: <                > A8 8D D8 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029DE0D86010, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{270} normal block at 0x0000029DE0D889F0, 16 bytes long.
 Data: <                > 80 8D D8 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029DE0D88D80, 992 bytes long.
 Data: <         `      > F0 89 D8 E0 9D 02 00 00 10 60 D8 E0 9D 02 00 00 
{105} normal block at 0x0000029DE0D86B50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{104} normal block at 0x0000029DE0D75A70, 16 bytes long.
 Data: <                > A0 1A D8 E0 9D 02 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x0000029DE0D81AA0, 40 bytes long.
 Data: <pZ      Pk      > 70 5A D7 E0 9D 02 00 00 50 6B D8 E0 9D 02 00 00 
{82} normal block at 0x0000029DE0D75A20, 16 bytes long.
 Data: <                > 80 EA 06 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000029DE0D750C0, 16 bytes long.
 Data: <@               > 40 E9 06 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000029DE0D75610, 16 bytes long.
 Data: < W              > F8 57 03 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000029DE0D74FD0, 16 bytes long.
 Data: < W              > D8 57 03 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000029DE0D75980, 16 bytes long.
 Data: <P               > 50 04 03 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000029DE0D75390, 16 bytes long.
 Data: <0               > 30 04 03 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000029DE0D75930, 16 bytes long.
 Data: <                > E0 02 03 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000029DE0D75700, 16 bytes long.
 Data: <                > 10 04 03 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000029DE0D755C0, 16 bytes long.
 Data: <p               > 70 04 03 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000029DE0D754D0, 16 bytes long.
 Data: <                > 18 C0 01 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>