Task 38606534

Name hif2a_A11_A37_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND2843_0
Workunit 31560316
Created 14 Apr 2026, 8:08:12 UTC
Sent 14 Apr 2026, 8:09:39 UTC
Report deadline 19 Apr 2026, 8:09:39 UTC
Received 14 Apr 2026, 9:06:57 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 605003
Run time 1 min 20 sec
CPU time 46 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 447.46 MB
Peak swap size 12.61 GB
Peak disk usage 1.42 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:10:58 (5100): wrapper (7.9.26016): starting
10:10:59 (5100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A37_0.pdb
QB_A11_A37_0.xml
QB_A11_A37.inpcrd
QB_A11_A37_input.yaml
QB_A11_A37.pdb
QB_A11_A37.prmtop
QB_A11_A37_sys.xml
run.bat
run.sh
10:11:02 (5100): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:11:02 (5100): 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:\Boinc\005\slots\3\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:\Boinc\005\slots\3\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:\Boinc\005\slots\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\005\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "c:\Boinc\005\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "c:\Boinc\005\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "c:\Boinc\005\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
    (pos,vel) = job['openmm_worker'].get_posvel()
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
    state = self.context.getState(getPositions=True, getVelocities=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\3\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)
10:14:29 (5100): C:/Windows/system32/cmd.exe exited; CPU time 46.062500
10:14:29 (5100): app exit status: 0x16
10:14:29 (5100): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 bytes in 8 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: 3958439 bytes.
Dumping objects ->
{3837286} normal block at 0x0000013459A14F00, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837275} normal block at 0x000001345B7B5700, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837264} normal block at 0x000001345B7B5A00, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3837253} normal block at 0x000001345B7B5220, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837242} normal block at 0x000001345B7B5CA0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3837211} normal block at 0x0000013459A14E90, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837200} normal block at 0x0000013459A79C70, 140 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) : {3837196} normal block at 0x0000013459A0D330, 8 bytes long.
 Data: <  &#158;Y4   > 00 00 9E 59 34 01 00 00 
{3835676} normal block at 0x0000013459A79930, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000013459A0D560, 8 bytes long.
 Data: <&#160;&#215;&#159;Y4   > A0 D7 9F 59 34 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000013459A01450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000013459A01FE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000013459A16360, 16 bytes long.
 Data: <&#248;f&#161;Y4           > F8 66 A1 59 34 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000013459A15E10, 16 bytes long.
 Data: <&#208;f&#161;Y4           > D0 66 A1 59 34 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000013459A10EE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000013459A16310, 16 bytes long.
 Data: <&#168;f&#161;Y4           > A8 66 A1 59 34 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000013459A157D0, 16 bytes long.
 Data: < f&#161;Y4           > 80 66 A1 59 34 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000013459A15AA0, 16 bytes long.
 Data: <Xf&#161;Y4           > 58 66 A1 59 34 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000013459A15B40, 16 bytes long.
 Data: <0f&#161;Y4           > 30 66 A1 59 34 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013459A14950, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000013459A16130, 16 bytes long.
 Data: <&#216; &#160;Y4           > D8 07 A0 59 34 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013459A11000, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000013459A162C0, 16 bytes long.
 Data: <&#176; &#160;Y4           > B0 07 A0 59 34 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013459A15780, 16 bytes long.
 Data: <  &#160;Y4           > 88 07 A0 59 34 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013459A16270, 16 bytes long.
 Data: <` &#160;Y4           > 60 07 A0 59 34 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013459A16090, 16 bytes long.
 Data: <8 &#160;Y4           > 38 07 A0 59 34 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013459A15730, 16 bytes long.
 Data: <  &#160;Y4           > 10 07 A0 59 34 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013459A161D0, 16 bytes long.
 Data: <&#232; &#160;Y4           > E8 06 A0 59 34 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013459A10A60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000013459A156E0, 16 bytes long.
 Data: <&#192; &#160;Y4           > C0 06 A0 59 34 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013459A006C0, 320 bytes long.
 Data: <&#224;V&#161;Y4   ` &#161;Y4   > E0 56 A1 59 34 01 00 00 60 0A A1 59 34 01 00 00 
{279} normal block at 0x0000013459A15690, 16 bytes long.
 Data: < f&#161;Y4           > 10 66 A1 59 34 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013459A15410, 16 bytes long.
 Data: <&#232;e&#161;Y4           > E8 65 A1 59 34 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013459A10FA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000013459A15D70, 16 bytes long.
 Data: <&#192;e&#161;Y4           > C0 65 A1 59 34 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013459A117E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000013459A159B0, 16 bytes long.
 Data: < e&#161;Y4           > 08 65 A1 59 34 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013459A15960, 16 bytes long.
 Data: <&#224;d&#161;Y4           > E0 64 A1 59 34 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013459A15C30, 16 bytes long.
 Data: <&#184;d&#161;Y4           > B8 64 A1 59 34 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013459A16180, 16 bytes long.
 Data: < d&#161;Y4           > 90 64 A1 59 34 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013459A15F00, 16 bytes long.
 Data: <hd&#161;Y4           > 68 64 A1 59 34 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013459A15640, 16 bytes long.
 Data: <@d&#161;Y4           > 40 64 A1 59 34 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013459A155A0, 16 bytes long.
 Data: <@M&#161;Y4           > 40 4D A1 59 34 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013459A14D40, 40 bytes long.
 Data: <&#160;U&#161;Y4    N&#161;Y4   > A0 55 A1 59 34 01 00 00 90 4E A1 59 34 01 00 00 
{265} normal block at 0x0000013459A15EB0, 16 bytes long.
 Data: < d&#161;Y4           > 20 64 A1 59 34 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013459A154B0, 16 bytes long.
 Data: <&#248;c&#161;Y4           > F8 63 A1 59 34 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013459A11540, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000013459A155F0, 16 bytes long.
 Data: <&#208;c&#161;Y4           > D0 63 A1 59 34 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013459A163D0, 992 bytes long.
 Data: <&#240;U&#161;Y4   @ &#161;Y4   > F0 55 A1 59 34 01 00 00 40 15 A1 59 34 01 00 00 
{97} normal block at 0x0000013459A10E80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000013459A0DE70, 16 bytes long.
 Data: < &#229;&#159;Y4           > 90 E5 9F 59 34 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000134599FE590, 40 bytes long.
 Data: <p&#222;&#160;Y4     &#161;Y4   > 70 DE A0 59 34 01 00 00 80 0E A1 59 34 01 00 00 
{74} normal block at 0x0000013459A0D7E0, 16 bytes long.
 Data: < &#234;&#166;:&#246;           > 80 EA A6 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000013459A0DCE0, 16 bytes long.
 Data: <@&#233;&#166;:&#246;           > 40 E9 A6 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000013459A0D1F0, 16 bytes long.
 Data: <&#248;W&#163;:&#246;           > F8 57 A3 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000013459A0D2E0, 16 bytes long.
 Data: <&#216;W&#163;:&#246;           > D8 57 A3 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000013459A0D290, 16 bytes long.
 Data: <P &#163;:&#246;           > 50 04 A3 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000013459A0D970, 16 bytes long.
 Data: <0 &#163;:&#246;           > 30 04 A3 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013459A0D650, 16 bytes long.
 Data: <&#224; &#163;:&#246;           > E0 02 A3 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013459A0D8D0, 16 bytes long.
 Data: <  &#163;:&#246;           > 10 04 A3 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013459A0DB00, 16 bytes long.
 Data: <p &#163;:&#246;           > 70 04 A3 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013459A0DC40, 16 bytes long.
 Data: < &#192;&#161;:&#246;           > 18 C0 A1 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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