Task 38642080

Name tnks2_A18_A12_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND8575_7
Workunit 31585284
Created 4 May 2026, 16:04:11 UTC
Sent 4 May 2026, 16:04:16 UTC
Report deadline 9 May 2026, 16:04:16 UTC
Received 4 May 2026, 16:07:26 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 650752
Run time 1 min 40 sec
CPU time 4 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 20,320.37 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 170.42 MB
Peak swap size 5.99 GB
Peak disk usage 1.52 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:05:25 (19136): wrapper (7.9.26016): starting
18:05:25 (19136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
18:05:27 (19136): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:05:27 (19136): 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 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 427, in __init__
    self.service_worker = ommworkercls(self.basename, service_ommsys, self.keywords, compute = False, logger = self.logger)
                          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
    self._openmm_worker_body()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
    self.ommsystem.create_system()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
    self.load_system()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 105, in load_system
    self.system = XmlSerializer.deserialize(input.read())
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 19621, in deserialize
    return XmlSerializer.deserializeSystem(inputString)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 19530, in deserializeSystem
    return _openmm.XmlSerializer_deserializeSystem(inputString)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
18:06:04 (19136): C:/Windows/system32/cmd.exe exited; CPU time 4.312500
18:06:04 (19136): app exit status: 0x16
18:06:04 (19136): 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: 592327 bytes.
Dumping objects ->
{3835244} normal block at 0x000001DF63E44FB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001DF63E44D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000001DF63E44C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835211} normal block at 0x000001DF63E44D10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x000001DF63E44B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835169} normal block at 0x000001DF65BA8B80, 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) : {3835156} normal block at 0x000001DF63E3D220, 8 bytes long.
 Data: <  /d&#223;   > 00 00 2F 64 DF 01 00 00 
{3833951} normal block at 0x000001DF63E3D590, 8 bytes long.
 Data: <p&#235;&#165;e&#223;   > 70 EB A5 65 DF 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001DF63E309F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DF63E32110, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001DF63E46060, 16 bytes long.
 Data: <&#248;h&#228;c&#223;           > F8 68 E4 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DF63E464C0, 16 bytes long.
 Data: <&#208;h&#228;c&#223;           > D0 68 E4 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DF63E412D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001DF63E46380, 16 bytes long.
 Data: <&#168;h&#228;c&#223;           > A8 68 E4 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DF63E45E80, 16 bytes long.
 Data: < h&#228;c&#223;           > 80 68 E4 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DF63E45DE0, 16 bytes long.
 Data: <Xh&#228;c&#223;           > 58 68 E4 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DF63E46010, 16 bytes long.
 Data: <0h&#228;c&#223;           > 30 68 E4 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DF63E44F40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001DF63E45F70, 16 bytes long.
 Data: <X&#241;&#226;c&#223;           > 58 F1 E2 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DF63E41030, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001DF63E45A20, 16 bytes long.
 Data: <0&#241;&#226;c&#223;           > 30 F1 E2 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DF63E45B60, 16 bytes long.
 Data: < &#241;&#226;c&#223;           > 08 F1 E2 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DF63E45930, 16 bytes long.
 Data: <&#224;&#240;&#226;c&#223;           > E0 F0 E2 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DF63E45C50, 16 bytes long.
 Data: <&#184;&#240;&#226;c&#223;           > B8 F0 E2 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DF63E45E30, 16 bytes long.
 Data: < &#240;&#226;c&#223;           > 90 F0 E2 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DF63E45AC0, 16 bytes long.
 Data: <h&#240;&#226;c&#223;           > 68 F0 E2 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DF63E40C70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001DF63E46330, 16 bytes long.
 Data: <@&#240;&#226;c&#223;           > 40 F0 E2 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DF63E2F040, 320 bytes long.
 Data: <0c&#228;c&#223;   p &#228;c&#223;   > 30 63 E4 63 DF 01 00 00 70 0C E4 63 DF 01 00 00 
{271} normal block at 0x000001DF63E462E0, 16 bytes long.
 Data: < h&#228;c&#223;           > 10 68 E4 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DF63E45CF0, 16 bytes long.
 Data: <&#232;g&#228;c&#223;           > E8 67 E4 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DF63E40AF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001DF63E46290, 16 bytes long.
 Data: <&#192;g&#228;c&#223;           > C0 67 E4 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DF63E413F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001DF63E45FC0, 16 bytes long.
 Data: < g&#228;c&#223;           > 08 67 E4 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DF63E46470, 16 bytes long.
 Data: <&#224;f&#228;c&#223;           > E0 66 E4 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DF63E45ED0, 16 bytes long.
 Data: <&#184;f&#228;c&#223;           > B8 66 E4 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DF63E46240, 16 bytes long.
 Data: < f&#228;c&#223;           > 90 66 E4 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DF63E45D90, 16 bytes long.
 Data: <hf&#228;c&#223;           > 68 66 E4 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DF63E45D40, 16 bytes long.
 Data: <@f&#228;c&#223;           > 40 66 E4 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DF63E46100, 16 bytes long.
 Data: <&#224;J&#228;c&#223;           > E0 4A E4 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DF63E44AE0, 40 bytes long.
 Data: < a&#228;c&#223;    &#139;&#186;e&#223;   > 00 61 E4 63 DF 01 00 00 80 8B BA 65 DF 01 00 00 
{257} normal block at 0x000001DF63E456B0, 16 bytes long.
 Data: < f&#228;c&#223;           > 20 66 E4 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DF63E45890, 16 bytes long.
 Data: <&#248;e&#228;c&#223;           > F8 65 E4 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DF63E40970, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001DF63E45A70, 16 bytes long.
 Data: <&#208;e&#228;c&#223;           > D0 65 E4 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001DF63E465D0, 992 bytes long.
 Data: <pZ&#228;c&#223;   p	&#228;c&#223;   > 70 5A E4 63 DF 01 00 00 70 09 E4 63 DF 01 00 00 
{89} normal block at 0x000001DF63E41210, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001DF63E3D540, 16 bytes long.
 Data: <@&#237;&#226;c&#223;           > 40 ED E2 63 DF 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001DF63E2ED40, 40 bytes long.
 Data: <@&#213;&#227;c&#223;     &#228;c&#223;   > 40 D5 E3 63 DF 01 00 00 10 12 E4 63 DF 01 00 00 
{66} normal block at 0x000001DF63E3D310, 16 bytes long.
 Data: < &#234;&#148; &#247;           > 80 EA 94 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DF63E3D270, 16 bytes long.
 Data: <@&#233;&#148; &#247;           > 40 E9 94 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DF63E3D9A0, 16 bytes long.
 Data: <&#248;W&#145; &#247;           > F8 57 91 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DF63E3DB30, 16 bytes long.
 Data: <&#216;W&#145; &#247;           > D8 57 91 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DF63E3D4A0, 16 bytes long.
 Data: <P &#145; &#247;           > 50 04 91 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DF63E3DB80, 16 bytes long.
 Data: <0 &#145; &#247;           > 30 04 91 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DF63E3DC20, 16 bytes long.
 Data: <&#224; &#145; &#247;           > E0 02 91 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DF63E3DE00, 16 bytes long.
 Data: <  &#145; &#247;           > 10 04 91 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DF63E3D040, 16 bytes long.
 Data: <p &#145; &#247;           > 70 04 91 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DF63E3D1D0, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 8F 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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