Task 38642360

Name p38_3_A02_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND9458_0
Workunit 31589075
Created 6 May 2026, 14:49:37 UTC
Sent 6 May 2026, 14:49:43 UTC
Report deadline 11 May 2026, 14:49:43 UTC
Received 6 May 2026, 17:44:55 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 627569
Run time 1 min 3 sec
CPU time
Validate state Invalid
Credit 0.00
Device peak FLOPS 82,584.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 23.88 MB
Peak swap size 11.85 MB
Peak disk usage 4.13 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>
05:42:51 (18496): wrapper (7.9.26016): starting
05:42:51 (18496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
05:42:52 (18496): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:42:52 (18496): 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 'D:\ProgramData\BOINC\slots\9\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 'D:\ProgramData\BOINC\slots\9\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 "D:\ProgramData\BOINC\slots\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "D:\ProgramData\BOINC\slots\9\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 "D:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "D:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
    self._openmm_worker_body()
  File "D:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
    self.ommsystem.create_system()
  File "D:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
    self.load_system()
  File "D:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommsystem.py", line 105, in load_system
    self.system = XmlSerializer.deserialize(input.read())
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\ProgramData\BOINC\slots\9\Lib\site-packages\openmm\openmm.py", line 19621, in deserialize
    return XmlSerializer.deserializeSystem(inputString)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\ProgramData\BOINC\slots\9\Lib\site-packages\openmm\openmm.py", line 19530, in deserializeSystem
    return _openmm.XmlSerializer_deserializeSystem(inputString)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
05:43:03 (18496): C:/Windows/system32/cmd.exe exited; CPU time 0.859375
05:43:03 (18496): app exit status: 0x16
05:43:03 (18496): called boinc_finish(195)
0 bytes in 0 Free Blocks.
686 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: 470319 bytes.
Dumping objects ->
{3835307} normal block at 0x00000142D1FB9250, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x00000142D01D0900, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x00000142D01D0890, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835274} normal block at 0x00000142D01D02E0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x00000142D01D0270, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835232} normal block at 0x00000142D1FC7170, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x00000142D1F028F0, 215 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) : {3835218} normal block at 0x00000142D01CDB70, 8 bytes long.
 Data: <  &#198;&#209;B   > 00 00 C6 D1 42 01 00 00 
{3834590} normal block at 0x00000142D1F01ED0, 215 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000142D01CDDF0, 8 bytes long.
 Data: <&#208;&#229;*&#208;B   > D0 E5 2A D0 42 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000142D01C0CF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000142D01C1940, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000142D01D6110, 16 bytes long.
 Data: <xg &#208;B           > 78 67 1D D0 42 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000142D01D57B0, 16 bytes long.
 Data: <Pg &#208;B           > 50 67 1D D0 42 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000142D01D1360, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000142D01D59E0, 16 bytes long.
 Data: <(g &#208;B           > 28 67 1D D0 42 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000142D01D6200, 16 bytes long.
 Data: < g &#208;B           > 00 67 1D D0 42 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000142D01D5E40, 16 bytes long.
 Data: <&#216;f &#208;B           > D8 66 1D D0 42 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000142D01D5DF0, 16 bytes long.
 Data: <&#176;f &#208;B           > B0 66 1D D0 42 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000142D01D0350, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000142D01D5D50, 16 bytes long.
 Data: <&#248;  &#208;B           > F8 07 1C D0 42 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000142D01D11E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000142D01D5BC0, 16 bytes long.
 Data: <&#208;  &#208;B           > D0 07 1C D0 42 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000142D01D60C0, 16 bytes long.
 Data: <&#168;  &#208;B           > A8 07 1C D0 42 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000142D01D5D00, 16 bytes long.
 Data: <   &#208;B           > 80 07 1C D0 42 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000142D01D5760, 16 bytes long.
 Data: <X  &#208;B           > 58 07 1C D0 42 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000142D01D5580, 16 bytes long.
 Data: <0  &#208;B           > 30 07 1C D0 42 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000142D01D61B0, 16 bytes long.
 Data: <   &#208;B           > 08 07 1C D0 42 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000142D01D17E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000142D01D5E90, 16 bytes long.
 Data: <&#224;  &#208;B           > E0 06 1C D0 42 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000142D01C06E0, 320 bytes long.
 Data: < ^ &#208;B   &#224;  &#208;B   > 90 5E 1D D0 42 01 00 00 E0 17 1D D0 42 01 00 00 
{275} normal block at 0x00000142D01D5FD0, 16 bytes long.
 Data: < f &#208;B           > 90 66 1D D0 42 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000142D01D5EE0, 16 bytes long.
 Data: <hf &#208;B           > 68 66 1D D0 42 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000142D01D1960, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000142D01D54E0, 16 bytes long.
 Data: <@f &#208;B           > 40 66 1D D0 42 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000142D01D1720, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000142D01D5B70, 16 bytes long.
 Data: < e &#208;B           > 88 65 1D D0 42 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000142D01D58A0, 16 bytes long.
 Data: <`e &#208;B           > 60 65 1D D0 42 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000142D01D5490, 16 bytes long.
 Data: <8e &#208;B           > 38 65 1D D0 42 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000142D01D63E0, 16 bytes long.
 Data: < e &#208;B           > 10 65 1D D0 42 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000142D01D5620, 16 bytes long.
 Data: <&#232;d &#208;B           > E8 64 1D D0 42 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000142D01D5F80, 16 bytes long.
 Data: <&#192;d &#208;B           > C0 64 1D D0 42 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000142D01D5530, 16 bytes long.
 Data: <0  &#208;B           > 30 04 1D D0 42 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000142D01D0430, 40 bytes long.
 Data: <0U &#208;B   pq&#252;&#209;B   > 30 55 1D D0 42 01 00 00 70 71 FC D1 42 01 00 00 
{261} normal block at 0x00000142D01D5710, 16 bytes long.
 Data: <&#160;d &#208;B           > A0 64 1D D0 42 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000142D01D5AD0, 16 bytes long.
 Data: <xd &#208;B           > 78 64 1D D0 42 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000142D01D0EE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000142D01D6020, 16 bytes long.
 Data: <Pd &#208;B           > 50 64 1D D0 42 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000142D01D6450, 992 bytes long.
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{93} normal block at 0x00000142D01D1240, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000142D01CD2B0, 16 bytes long.
 Data: <&#176;&#223; &#208;B           > B0 DF 1B D0 42 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000142D01BDFB0, 40 bytes long.
 Data: <&#176;&#210; &#208;B   @  &#208;B   > B0 D2 1C D0 42 01 00 00 40 12 1D D0 42 01 00 00 
{70} normal block at 0x00000142D01CD8A0, 16 bytes long.
 Data: < &#234;A&#154;&#246;           > 80 EA 41 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000142D01CD300, 16 bytes long.
 Data: <@&#233;A&#154;&#246;           > 40 E9 41 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000142D01CD850, 16 bytes long.
 Data: <&#248;W>&#154;&#246;           > F8 57 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000142D01CDBC0, 16 bytes long.
 Data: <&#216;W>&#154;&#246;           > D8 57 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000142D01CD800, 16 bytes long.
 Data: <P >&#154;&#246;           > 50 04 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000142D01CD620, 16 bytes long.
 Data: <0 >&#154;&#246;           > 30 04 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000142D01CDB20, 16 bytes long.
 Data: <&#224; >&#154;&#246;           > E0 02 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000142D01CD580, 16 bytes long.
 Data: <  >&#154;&#246;           > 10 04 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000142D01CD5D0, 16 bytes long.
 Data: <p >&#154;&#246;           > 70 04 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000142D01CD710, 16 bytes long.
 Data: < &#192;<&#154;&#246;           > 18 C0 3C 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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