Task 38642576

Name shp2_A21_A06_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND4629_0
Workunit 31589270
Created 6 May 2026, 16:42:03 UTC
Sent 6 May 2026, 16:42:07 UTC
Report deadline 11 May 2026, 16:42:07 UTC
Received 6 May 2026, 16:55:30 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 628418
Run time 1 min 33 sec
CPU time 5 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 9,336.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 79.97 MB
Peak swap size 4.95 GB
Peak disk usage 1.50 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:49:30 (14172): wrapper (7.9.26016): starting
17:49:30 (14172): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
17:49:32 (14172): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:49:32 (14172): 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:\BOINC_DATA\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 'D:\BOINC_DATA\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 "D:\BOINC_DATA\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "D:\BOINC_DATA\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 "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
    self._openmm_worker_body()
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
    self.ommsystem.create_system()
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
    self.load_system()
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 91, in load_system
    self.pdb = PDBFile(self.pdbtopfile)
               ^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\openmm\app\pdbfile.py", line 156, in __init__
    atomByNumber[atom.serial_number] = newAtom
    ~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^
MemoryError
17:50:04 (14172): C:/Windows/system32/cmd.exe exited; CPU time 5.593750
17:50:04 (14172): app exit status: 0x16
17:50:04 (14172): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 625329 bytes.
Dumping objects ->
{3835247} normal block at 0x00000205328A11E0, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835236} normal block at 0x00000205329E4D30, 32 bytes long.
 Data: <HOME=D:\BOINC_DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835225} normal block at 0x00000205329E45B0, 32 bytes long.
 Data: <TMP=D:\BOINC_DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835214} normal block at 0x00000205329E40D0, 32 bytes long.
 Data: <TEMP=D:\BOINC_DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835203} normal block at 0x00000205329E49D0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F 
{3835172} normal block at 0x00000205328A0DF0, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835161} normal block at 0x00000205328AE5B0, 180 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) : {3835158} normal block at 0x0000020530C97E90, 8 bytes long.
 Data: <  &#196;0    > 00 00 C4 30 05 02 00 00 
{3834561} normal block at 0x00000205328AE4C0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000020530C97DA0, 8 bytes long.
 Data: <&#224;Y&#159;2    > E0 59 9F 32 05 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000020530CA2A90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020530C8B7D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000020530CA4430, 16 bytes long.
 Data: < N&#202;0            > 08 4E CA 30 05 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020530CA3F80, 16 bytes long.
 Data: <&#224;M&#202;0            > E0 4D CA 30 05 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020530C9CE00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000020530CA4070, 16 bytes long.
 Data: <&#184;M&#202;0            > B8 4D CA 30 05 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020530CA4890, 16 bytes long.
 Data: < M&#202;0            > 90 4D CA 30 05 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020530CA4200, 16 bytes long.
 Data: <hM&#202;0            > 68 4D CA 30 05 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020530CA3EE0, 16 bytes long.
 Data: <@M&#202;0            > 40 4D CA 30 05 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020530C9E2F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000020530CA43E0, 16 bytes long.
 Data: < a&#200;0            > 88 61 C8 30 05 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020530C9CDA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000020530CA3B70, 16 bytes long.
 Data: <`a&#200;0            > 60 61 C8 30 05 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020530CA3E40, 16 bytes long.
 Data: <8a&#200;0            > 38 61 C8 30 05 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020530CA3DF0, 16 bytes long.
 Data: < a&#200;0            > 10 61 C8 30 05 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020530CA4660, 16 bytes long.
 Data: <&#232;`&#200;0            > E8 60 C8 30 05 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020530CA4980, 16 bytes long.
 Data: <&#192;`&#200;0            > C0 60 C8 30 05 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020530CA3CB0, 16 bytes long.
 Data: < `&#200;0            > 98 60 C8 30 05 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020530C9CB60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000020530CA45C0, 16 bytes long.
 Data: <p`&#200;0            > 70 60 C8 30 05 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020530C86070, 320 bytes long.
 Data: <&#192;E&#202;0    `&#203;&#201;0    > C0 45 CA 30 05 02 00 00 60 CB C9 30 05 02 00 00 
{278} normal block at 0x0000020530CA3DA0, 16 bytes long.
 Data: < M&#202;0            > 20 4D CA 30 05 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020530CA3D00, 16 bytes long.
 Data: <&#248;L&#202;0            > F8 4C CA 30 05 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020530C9C9E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000020530CA44D0, 16 bytes long.
 Data: <&#208;L&#202;0            > D0 4C CA 30 05 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020530C9CE60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000020530CA47F0, 16 bytes long.
 Data: < L&#202;0            > 18 4C CA 30 05 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020530CA41B0, 16 bytes long.
 Data: <&#240;K&#202;0            > F0 4B CA 30 05 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020530CA40C0, 16 bytes long.
 Data: <&#200;K&#202;0            > C8 4B CA 30 05 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020530CA4480, 16 bytes long.
 Data: <&#160;K&#202;0            > A0 4B CA 30 05 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020530CA3C60, 16 bytes long.
 Data: <xK&#202;0            > 78 4B CA 30 05 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020530CA4930, 16 bytes long.
 Data: <PK&#202;0            > 50 4B CA 30 05 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020530CA48E0, 16 bytes long.
 Data: <&#224;&#230;&#201;0            > E0 E6 C9 30 05 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020530C9E6E0, 40 bytes long.
 Data: <&#224;H&#202;0    &#240; &#138;2    > E0 48 CA 30 05 02 00 00 F0 0D 8A 32 05 02 00 00 
{264} normal block at 0x0000020530CA47A0, 16 bytes long.
 Data: <0K&#202;0            > 30 4B CA 30 05 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020530CA3D50, 16 bytes long.
 Data: < K&#202;0            > 08 4B CA 30 05 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020530C9C7A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000020530CA3B20, 16 bytes long.
 Data: <&#224;J&#202;0            > E0 4A CA 30 05 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020530CA4AE0, 992 bytes long.
 Data: < ;&#202;0    &#160;&#199;&#201;0    > 20 3B CA 30 05 02 00 00 A0 C7 C9 30 05 02 00 00 
{96} normal block at 0x0000020530C9D220, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000020530C97A80, 16 bytes long.
 Data: < &#230;&#201;0            > 00 E6 C9 30 05 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000020530C9E600, 40 bytes long.
 Data: < z&#201;0     &#210;&#201;0    > 80 7A C9 30 05 02 00 00 20 D2 C9 30 05 02 00 00 
{73} normal block at 0x0000020530C982A0, 16 bytes long.
 Data: < &#234;$@&#246;           > 80 EA 24 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020530C98160, 16 bytes long.
 Data: <@&#233;$@&#246;           > 40 E9 24 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020530C98610, 16 bytes long.
 Data: <&#248;W!@&#246;           > F8 57 21 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020530C985C0, 16 bytes long.
 Data: <&#216;W!@&#246;           > D8 57 21 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020530C97CB0, 16 bytes long.
 Data: <P !@&#246;           > 50 04 21 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020530C97DF0, 16 bytes long.
 Data: <0 !@&#246;           > 30 04 21 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020530C97B70, 16 bytes long.
 Data: <&#224; !@&#246;           > E0 02 21 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020530C97C60, 16 bytes long.
 Data: <  !@&#246;           > 10 04 21 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020530C97F80, 16 bytes long.
 Data: <p !@&#246;           > 70 04 21 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020530C980C0, 16 bytes long.
 Data: < &#192; @&#246;           > 18 C0 1F 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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