Task 38622699

Name hif2a_A20_A33_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND7179_0
Workunit 31573416
Created 20 Apr 2026, 21:44:18 UTC
Sent 20 Apr 2026, 21:44:24 UTC
Report deadline 25 Apr 2026, 21:44:24 UTC
Received 21 Apr 2026, 1:27:39 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 617538
Run time 2 hours 56 min 16 sec
CPU time 2 hours 49 min 11 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 48,743.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 467.79 MB
Peak swap size 12.61 GB
Peak disk usage 4.30 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run <sporadic_ac>.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:46:04 (12732): wrapper (7.9.26016): starting
14:46:04 (12732): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A33_0.pdb
QB_A20_A33_0.xml
QB_A20_A33.inpcrd
QB_A20_A33_input.yaml
QB_A20_A33.pdb
QB_A20_A33.prmtop
QB_A20_A33_sys.xml
run.bat
run.sh
14:46:05 (12732): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:46:05 (12732): 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.
CreateToolhelp32Snapshot failed
CreateToolhelp32Snapshot failed
CreateToolhelp32Snapshot failed
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
17:41:28 (8084): wrapper (7.9.26016): starting
17:41:28 (8084): 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\10\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\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_OUT_OF_MEMORY (2)
18:27:11 (8084): C:/Windows/system32/cmd.exe exited; CPU time 2743.531250
18:27:11 (8084): app exit status: 0x16
18:27:11 (8084): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 47402595 bytes.
Dumping objects ->
{3850192} normal block at 0x000002303F38FA80, 48 bytes long.
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{3850181} normal block at 0x000002303D664F70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850170} normal block at 0x000002303D665360, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850159} normal block at 0x000002303D6652F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850148} normal block at 0x000002303D664E90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850117} normal block at 0x000002303F409AC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850106} normal block at 0x000002303D6CA430, 141 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) : {3850103} normal block at 0x000002303D65D560, 8 bytes long.
 Data: <  &#204;=0   > 00 00 CC 3D 30 02 00 00 
{3849348} normal block at 0x000002303D6CA290, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848643} normal block at 0x000002303D65D830, 8 bytes long.
 Data: <&#208;SI?0   > D0 53 49 3F 30 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002303D6509B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002303D651F60, 80 bytes long.
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{296} normal block at 0x000002303D666310, 16 bytes long.
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{295} normal block at 0x000002303D665B90, 16 bytes long.
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{294} normal block at 0x000002303D6612D0, 32 bytes long.
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{293} normal block at 0x000002303D665F50, 16 bytes long.
 Data: <&#232;gf=0           > E8 67 66 3D 30 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002303D666220, 16 bytes long.
 Data: <&#192;gf=0           > C0 67 66 3D 30 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002303D6659B0, 16 bytes long.
 Data: < gf=0           > 98 67 66 3D 30 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002303D666270, 16 bytes long.
 Data: <pgf=0           > 70 67 66 3D 30 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002303D664FE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002303D665D20, 16 bytes long.
 Data: < &#243;d=0           > 98 F3 64 3D 30 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002303D661A50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002303D665CD0, 16 bytes long.
 Data: <p&#243;d=0           > 70 F3 64 3D 30 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002303D6657D0, 16 bytes long.
 Data: <H&#243;d=0           > 48 F3 64 3D 30 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002303D6661D0, 16 bytes long.
 Data: < &#243;d=0           > 20 F3 64 3D 30 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002303D665960, 16 bytes long.
 Data: <&#248;&#242;d=0           > F8 F2 64 3D 30 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002303D6655F0, 16 bytes long.
 Data: <&#208;&#242;d=0           > D0 F2 64 3D 30 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002303D6655A0, 16 bytes long.
 Data: <&#168;&#242;d=0           > A8 F2 64 3D 30 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002303D660D90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002303D665910, 16 bytes long.
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{277} normal block at 0x000002303D64F280, 320 bytes long.
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{276} normal block at 0x000002303D665640, 16 bytes long.
 Data: <Pgf=0           > 50 67 66 3D 30 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002303D665FF0, 16 bytes long.
 Data: <(gf=0           > 28 67 66 3D 30 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002303D660D30, 32 bytes long.
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{273} normal block at 0x000002303D666450, 16 bytes long.
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{272} normal block at 0x000002303D661750, 32 bytes long.
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{271} normal block at 0x000002303D665870, 16 bytes long.
 Data: <Hff=0           > 48 66 66 3D 30 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002303D665E10, 16 bytes long.
 Data: < ff=0           > 20 66 66 3D 30 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002303D665B40, 16 bytes long.
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{268} normal block at 0x000002303D665AA0, 16 bytes long.
 Data: <&#208;ef=0           > D0 65 66 3D 30 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002303D6658C0, 16 bytes long.
 Data: <&#168;ef=0           > A8 65 66 3D 30 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002303D665780, 16 bytes long.
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{264} normal block at 0x000002303D665730, 16 bytes long.
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{263} normal block at 0x000002303D6653D0, 40 bytes long.
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{262} normal block at 0x000002303D6662C0, 16 bytes long.
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{261} normal block at 0x000002303D665F00, 16 bytes long.
 Data: <8ef=0           > 38 65 66 3D 30 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002303D6613F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002303D665AF0, 16 bytes long.
 Data: < ef=0           > 10 65 66 3D 30 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002303D666510, 992 bytes long.
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{94} normal block at 0x000002303D6618D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002303D65D290, 16 bytes long.
 Data: < &#224;d=0           > 90 E0 64 3D 30 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002303D64E090, 40 bytes long.
 Data: < &#210;e=0   &#208; f=0   > 90 D2 65 3D 30 02 00 00 D0 18 66 3D 30 02 00 00 
{71} normal block at 0x000002303D65DDD0, 16 bytes long.
 Data: < &#234; &#237;&#247;           > 80 EA 1C ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002303D65D7E0, 16 bytes long.
 Data: <@&#233; &#237;&#247;           > 40 E9 1C ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002303D65D330, 16 bytes long.
 Data: <&#248;W &#237;&#247;           > F8 57 19 ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002303D65DD80, 16 bytes long.
 Data: <&#216;W &#237;&#247;           > D8 57 19 ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002303D65DF10, 16 bytes long.
 Data: <P  &#237;&#247;           > 50 04 19 ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002303D65E050, 16 bytes long.
 Data: <0  &#237;&#247;           > 30 04 19 ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002303D65D6A0, 16 bytes long.
 Data: <&#224;  &#237;&#247;           > E0 02 19 ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002303D65DCE0, 16 bytes long.
 Data: <   &#237;&#247;           > 10 04 19 ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002303D65D740, 16 bytes long.
 Data: <p  &#237;&#247;           > 70 04 19 ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002303D65DB50, 16 bytes long.
 Data: < &#192; &#237;&#247;           > 18 C0 17 ED F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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