Task 38583939

Name PFKFB3_A13_A30_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND6039_0
Workunit 31547926
Created 14 Dec 2025, 23:43:30 UTC
Sent 14 Dec 2025, 23:43:36 UTC
Report deadline 19 Dec 2025, 23:43:36 UTC
Received 14 Dec 2025, 23:55:34 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 54 sec
CPU time 1 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 9,334.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 55.21 MB
Peak swap size 42.87 MB
Peak disk usage 1.59 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
23:54:47 (23404): wrapper (7.9.26016): starting
23:54:47 (23404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A30_0.pdb
QB_A13_A30_0.xml
QB_A13_A30_equil.pdb
QB_A13_A30.inpcrd
QB_A13_A30_input.yaml
QB_A13_A30_mdlambda.pdb
QB_A13_A30_min.pdb
QB_A13_A30_npt.pdb
QB_A13_A30.pdb
QB_A13_A30.prmtop
QB_A13_A30_sys.xml
QB_A13_A30_therm.pdb
run.bat
run.sh
23:54:50 (23404): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:54:50 (23404): 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 105, in load_system
    self.system = XmlSerializer.deserialize(input.read())
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\openmm\openmm.py", line 19621, in deserialize
    return XmlSerializer.deserializeSystem(inputString)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\openmm\openmm.py", line 19530, in deserializeSystem
    return _openmm.XmlSerializer_deserializeSystem(inputString)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
23:55:17 (23404): C:/Windows/system32/cmd.exe exited; CPU time 1.718750
23:55:17 (23404): app exit status: 0x16
23:55:17 (23404): 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: 768609 bytes.
Dumping objects ->
{3835327} normal block at 0x0000027E78B61480, 48 bytes long.
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{3835316} normal block at 0x0000027E78CA64D0, 32 bytes long.
 Data: <HOME=D:\BOINC_DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835305} normal block at 0x0000027E78CA6470, 32 bytes long.
 Data: <TMP=D:\BOINC_DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835294} normal block at 0x0000027E78CA6290, 32 bytes long.
 Data: <TEMP=D:\BOINC_DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835283} normal block at 0x0000027E78CA5F30, 32 bytes long.
 Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F 
{3835252} normal block at 0x0000027E78B615D0, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835241} normal block at 0x0000027E78CE2620, 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) : {3835238} normal block at 0x0000027E76F86FA0, 8 bytes long.
 Data: <   x~   > 00 00 9D 78 7E 02 00 00 
{3834596} normal block at 0x0000027E78CE28F0, 180 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 0x0000027E76F86DC0, 8 bytes long.
 Data: <&#192;+&#203;x~   > C0 2B CB 78 7E 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000027E76F91B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000027E76F76230, 80 bytes long.
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{299} normal block at 0x0000027E76F93850, 16 bytes long.
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{298} normal block at 0x0000027E76F93800, 16 bytes long.
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{297} normal block at 0x0000027E76F8BA80, 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 0x0000027E76F937B0, 16 bytes long.
 Data: <(?&#249;v~           > 28 3F F9 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027E76F93760, 16 bytes long.
 Data: < ?&#249;v~           > 00 3F F9 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027E76F936C0, 16 bytes long.
 Data: <&#216;>&#249;v~           > D8 3E F9 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027E76F93670, 16 bytes long.
 Data: <&#176;>&#249;v~           > B0 3E F9 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027E76F8D650, 48 bytes long.
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{291} normal block at 0x0000027E76F93300, 16 bytes long.
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{290} normal block at 0x0000027E76F8C1A0, 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 0x0000027E76F92BD0, 16 bytes long.
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{287} normal block at 0x0000027E76F93350, 16 bytes long.
 Data: <xa&#247;v~           > 78 61 F7 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027E76F939E0, 16 bytes long.
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{285} normal block at 0x0000027E76F93620, 16 bytes long.
 Data: <(a&#247;v~           > 28 61 F7 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027E76F93210, 16 bytes long.
 Data: < a&#247;v~           > 00 61 F7 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027E76F93990, 16 bytes long.
 Data: <&#216;`&#247;v~           > D8 60 F7 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027E76F8C6E0, 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 0x0000027E76F93120, 16 bytes long.
 Data: <&#176;`&#247;v~           > B0 60 F7 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027E76F760B0, 320 bytes long.
 Data: < 1&#249;v~   &#224;&#198;&#248;v~   > 20 31 F9 76 7E 02 00 00 E0 C6 F8 76 7E 02 00 00 
{279} normal block at 0x0000027E76F935D0, 16 bytes long.
 Data: < >&#249;v~           > 90 3E F9 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027E76F934E0, 16 bytes long.
 Data: <h>&#249;v~           > 68 3E F9 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027E76F8C080, 32 bytes long.
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{276} normal block at 0x0000027E76F93440, 16 bytes long.
 Data: <@>&#249;v~           > 40 3E F9 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027E76F8BCC0, 32 bytes long.
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{274} normal block at 0x0000027E76F92B80, 16 bytes long.
 Data: < =&#249;v~           > 88 3D F9 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027E76F93580, 16 bytes long.
 Data: <`=&#249;v~           > 60 3D F9 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027E76F93080, 16 bytes long.
 Data: <8=&#249;v~           > 38 3D F9 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027E76F93030, 16 bytes long.
 Data: < =&#249;v~           > 10 3D F9 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027E76F92FE0, 16 bytes long.
 Data: <&#232;<&#249;v~           > E8 3C F9 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027E76F92E00, 16 bytes long.
 Data: <&#192;<&#249;v~           > C0 3C F9 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027E76F932B0, 16 bytes long.
 Data: <&#224;&#213;&#248;v~           > E0 D5 F8 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027E76F8D5E0, 40 bytes long.
 Data: <&#176;2&#249;v~   &#208; &#182;x~   > B0 32 F9 76 7E 02 00 00 D0 15 B6 78 7E 02 00 00 
{265} normal block at 0x0000027E76F92D10, 16 bytes long.
 Data: <&#160;<&#249;v~           > A0 3C F9 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027E76F93170, 16 bytes long.
 Data: <x<&#249;v~           > 78 3C F9 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027E76F8B9C0, 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 0x0000027E76F92EF0, 16 bytes long.
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{261} normal block at 0x0000027E76F93C50, 992 bytes long.
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{97} normal block at 0x0000027E76F8B960, 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 0x0000027E76F86D20, 16 bytes long.
 Data: <&#176;&#218;&#248;v~           > B0 DA F8 76 7E 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000027E76F8DAB0, 40 bytes long.
 Data: < m&#248;v~   `&#185;&#248;v~   > 20 6D F8 76 7E 02 00 00 60 B9 F8 76 7E 02 00 00 
{74} normal block at 0x0000027E76F87860, 16 bytes long.
 Data: < &#234; =&#247;           > 80 EA 1C 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000027E76F86C30, 16 bytes long.
 Data: <@&#233; =&#247;           > 40 E9 1C 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000027E76F87810, 16 bytes long.
 Data: <&#248;W =&#247;           > F8 57 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000027E76F87770, 16 bytes long.
 Data: <&#216;W =&#247;           > D8 57 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000027E76F87720, 16 bytes long.
 Data: <P  =&#247;           > 50 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027E76F877C0, 16 bytes long.
 Data: <0  =&#247;           > 30 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027E76F86CD0, 16 bytes long.
 Data: <&#224;  =&#247;           > E0 02 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027E76F87680, 16 bytes long.
 Data: <   =&#247;           > 10 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027E76F87630, 16 bytes long.
 Data: <p  =&#247;           > 70 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027E76F87950, 16 bytes long.
 Data: < &#192; =&#247;           > 18 C0 17 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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