Task 38605123

Name tnks2_A11_A10_r0_2-QUICO_ATM_GAFF2_NAGL_TNKS2-0-6-RND8485_0
Workunit 31559096
Created 13 Apr 2026, 12:00:08 UTC
Sent 13 Apr 2026, 12:00:09 UTC
Report deadline 18 Apr 2026, 12:00:09 UTC
Received 13 Apr 2026, 12:06:17 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 651976
Run time 54 sec
CPU time 1 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 50,494.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 47.79 MB
Peak swap size 35.07 MB
Peak disk usage 3.50 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>
14:01:26 (42336): wrapper (7.9.26016): starting
14:01:26 (42336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A10_0.pdb
QB_A11_A10_0.xml
QB_A11_A10.inpcrd
QB_A11_A10_input.yaml
QB_A11_A10.pdb
QB_A11_A10.prmtop
QB_A11_A10_sys.xml
run.bat
run.sh
14:01:30 (42336): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:01:30 (42336): 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\004\slots\4\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\004\slots\4\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\004\slots\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\004\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "c:\Boinc\004\slots\4\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:\Boinc\004\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "c:\Boinc\004\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
    self._openmm_worker_body()
  File "c:\Boinc\004\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
    self.ommsystem.create_system()
  File "c:\Boinc\004\slots\4\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
    self.load_system()
  File "c:\Boinc\004\slots\4\Lib\site-packages\atom_openmm\ommsystem.py", line 105, in load_system
    self.system = XmlSerializer.deserialize(input.read())
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\004\slots\4\Lib\site-packages\openmm\openmm.py", line 19621, in deserialize
    return XmlSerializer.deserializeSystem(inputString)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\004\slots\4\Lib\site-packages\openmm\openmm.py", line 19530, in deserializeSystem
    return _openmm.XmlSerializer_deserializeSystem(inputString)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
14:02:40 (42336): C:/Windows/system32/cmd.exe exited; CPU time 2.093750
14:02:40 (42336): app exit status: 0x16
14:02:40 (42336): 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: 2095213 bytes.
Dumping objects ->
{3837283} normal block at 0x0000022DD0144900, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837272} normal block at 0x0000022DD1DF6A50, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837261} normal block at 0x0000022DD1DF6450, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3837250} normal block at 0x0000022DD1DF66F0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837239} normal block at 0x0000022DD1DF69F0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3837208} normal block at 0x0000022DD0144820, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837197} normal block at 0x0000022DD01A9D80, 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) : {3837194} normal block at 0x0000022DD013D410, 8 bytes long.
 Data: <   &#208;-   > 00 00 10 D0 2D 02 00 00 
{3835676} normal block at 0x0000022DD01A98A0, 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 0x0000022DD013D370, 8 bytes long.
 Data: <`2&#224;&#209;-   > 60 32 E0 D1 2D 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000022DD0130AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000022DD01324B0, 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 0x0000022DD01454A0, 16 bytes long.
 Data: <(c &#208;-           > 28 63 14 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022DD0145D10, 16 bytes long.
 Data: < c &#208;-           > 00 63 14 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022DD01412F0, 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 0x0000022DD0145CC0, 16 bytes long.
 Data: <&#216;b &#208;-           > D8 62 14 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022DD0145220, 16 bytes long.
 Data: <&#176;b &#208;-           > B0 62 14 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022DD01457C0, 16 bytes long.
 Data: < b &#208;-           > 88 62 14 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022DD01452C0, 16 bytes long.
 Data: <`b &#208;-           > 60 62 14 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022DD01445F0, 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 0x0000022DD0145BD0, 16 bytes long.
 Data: <x&#255; &#208;-           > 78 FF 12 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022DD0140870, 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 0x0000022DD01451D0, 16 bytes long.
 Data: <P&#255; &#208;-           > 50 FF 12 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022DD0145B80, 16 bytes long.
 Data: <(&#255; &#208;-           > 28 FF 12 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022DD0145F90, 16 bytes long.
 Data: < &#255; &#208;-           > 00 FF 12 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022DD0145E00, 16 bytes long.
 Data: <&#216;&#254; &#208;-           > D8 FE 12 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022DD0145900, 16 bytes long.
 Data: <&#176;&#254; &#208;-           > B0 FE 12 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022DD0145400, 16 bytes long.
 Data: < &#254; &#208;-           > 88 FE 12 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022DD0140DB0, 32 bytes long.
 Data: <CUDA_DEVICE=2 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 32 00 50 55 
{281} normal block at 0x0000022DD0145720, 16 bytes long.
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{280} normal block at 0x0000022DD012FE60, 320 bytes long.
 Data: < W &#208;-   &#176;  &#208;-   > 20 57 14 D0 2D 02 00 00 B0 0D 14 D0 2D 02 00 00 
{279} normal block at 0x0000022DD01459A0, 16 bytes long.
 Data: <@b &#208;-           > 40 62 14 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022DD0145810, 16 bytes long.
 Data: < b &#208;-           > 18 62 14 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022DD0140570, 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 0x0000022DD0145F40, 16 bytes long.
 Data: <&#240;a &#208;-           > F0 61 14 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022DD01408D0, 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 0x0000022DD0145B30, 16 bytes long.
 Data: <8a &#208;-           > 38 61 14 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022DD01450E0, 16 bytes long.
 Data: < a &#208;-           > 10 61 14 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022DD0145C70, 16 bytes long.
 Data: <&#232;` &#208;-           > E8 60 14 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022DD0145EF0, 16 bytes long.
 Data: <&#192;` &#208;-           > C0 60 14 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022DD0145680, 16 bytes long.
 Data: < ` &#208;-           > 98 60 14 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022DD0145C20, 16 bytes long.
 Data: <p` &#208;-           > 70 60 14 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022DD0145130, 16 bytes long.
 Data: <&#192;J &#208;-           > C0 4A 14 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022DD0144AC0, 40 bytes long.
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{265} normal block at 0x0000022DD0145630, 16 bytes long.
 Data: <P` &#208;-           > 50 60 14 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022DD01453B0, 16 bytes long.
 Data: <(` &#208;-           > 28 60 14 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022DD0141290, 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 0x0000022DD0145090, 16 bytes long.
 Data: < ` &#208;-           > 00 60 14 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022DD0146000, 992 bytes long.
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{97} normal block at 0x0000022DD0140750, 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 0x0000022DD013D550, 16 bytes long.
 Data: <`&#219; &#208;-           > 60 DB 12 D0 2D 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000022DD012DB60, 40 bytes long.
 Data: <P&#213; &#208;-   P  &#208;-   > 50 D5 13 D0 2D 02 00 00 50 07 14 D0 2D 02 00 00 
{74} normal block at 0x0000022DD013CE70, 16 bytes long.
 Data: < &#234; &#148;&#246;           > 80 EA 0B 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000022DD013D730, 16 bytes long.
 Data: <@&#233; &#148;&#246;           > 40 E9 0B 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022DD013D8C0, 16 bytes long.
 Data: <&#248;W &#148;&#246;           > F8 57 08 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022DD013CE20, 16 bytes long.
 Data: <&#216;W &#148;&#246;           > D8 57 08 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022DD013D0F0, 16 bytes long.
 Data: <P  &#148;&#246;           > 50 04 08 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022DD013D640, 16 bytes long.
 Data: <0  &#148;&#246;           > 30 04 08 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022DD013D460, 16 bytes long.
 Data: <&#224;  &#148;&#246;           > E0 02 08 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022DD013D230, 16 bytes long.
 Data: <   &#148;&#246;           > 10 04 08 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022DD013D140, 16 bytes long.
 Data: <p  &#148;&#246;           > 70 04 08 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022DD013CF60, 16 bytes long.
 Data: < &#192; &#148;&#246;           > 18 C0 06 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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