Task 38644238

Name shp2_A21_A07_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7558_6
Workunit 31589734
Created 8 May 2026, 9:00:32 UTC
Sent 8 May 2026, 9:00:38 UTC
Report deadline 13 May 2026, 9:00:38 UTC
Received 8 May 2026, 9:26:34 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 160246
Run time 32 sec
CPU time
Validate state Invalid
Credit 0.00
Device peak FLOPS 4,380.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 11.30 MB
Peak swap size 5.72 MB
Peak disk usage 1.42 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
N�o � poss�vel executar o sistema operativo em .
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:23:42 (39688): wrapper (7.9.26016): starting
10:23:42 (39688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
10:24:05 (39688): Library/usr/bin/tar.exe exited; CPU time 0.078125
10:24:05 (39688): 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 'G:\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 'G:\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 "G:\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "G:\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "G:\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 "G:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "G:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
    self._openmm_worker_body()
  File "G:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
    self.ommsystem.create_system()
  File "G:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
    self.load_system()
  File "G:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 91, in load_system
    self.pdb = PDBFile(self.pdbtopfile)
               ^^^^^^^^^^^^^^^^^^^^^^^^
  File "G:\BOINC\slots\0\Lib\site-packages\openmm\app\pdbfile.py", line 173, in __init__
    self.topology.createStandardBonds()
  File "G:\BOINC\slots\0\Lib\site-packages\openmm\app\topology.py", line 345, in createStandardBonds
    self.addBond(atomMaps[fromResidue][fromAtom], atomMaps[toResidue][toAtom])
  File "G:\BOINC\slots\0\Lib\site-packages\openmm\app\topology.py", line 214, in addBond
    self._bonds.append(Bond(atom1, atom2, type, order))
MemoryError
10:24:31 (39688): C:/Windows/system32/cmd.exe exited; CPU time 3.109375
10:24:31 (39688): app exit status: 0x16
10:24:31 (39688): called boinc_finish(195)
0 bytes in 0 Free Blocks.
346 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: 688928 bytes.
Dumping objects ->
{3835228} normal block at 0x0000025E99A64650, 48 bytes long.
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{3835217} normal block at 0x0000025E9B636020, 32 bytes long.
 Data: <HOME=G:\BOINC\sl> 48 4F 4D 45 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835206} normal block at 0x0000025E9B635AE0, 32 bytes long.
 Data: <TMP=G:\BOINC\slo> 54 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835195} normal block at 0x0000025E9B635CC0, 32 bytes long.
 Data: <TEMP=G:\BOINC\sl> 54 45 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835184} normal block at 0x0000025E9B635180, 32 bytes long.
 Data: <TMPDIR=G:\BOINC\> 54 4D 50 44 49 52 3D 47 3A 5C 42 4F 49 4E 43 5C 
{3835153} normal block at 0x0000025E99A645E0, 48 bytes long.
 Data: <PATH=G:\BOINC\sl> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835142} normal block at 0x0000025E9B5FCB40, 85 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) : {3835139} normal block at 0x0000025E99A5D300, 8 bytes long.
 Data: <  &#162; ^   > 00 00 A2 99 5E 02 00 00 
{3834537} normal block at 0x0000025E9B5FB880, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000025E99A5D260, 8 bytes long.
 Data: < Ed&#155;^   > 80 45 64 9B 5E 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000025E99A520C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025E99A4C5D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000025E99A65CA0, 16 bytes long.
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{295} normal block at 0x0000025E99A65980, 16 bytes long.
 Data: <&#208;c&#166; ^           > D0 63 A6 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025E99A612A0, 32 bytes long.
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{293} normal block at 0x0000025E99A65430, 16 bytes long.
 Data: <&#168;c&#166; ^           > A8 63 A6 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025E99A653E0, 16 bytes long.
 Data: < c&#166; ^           > 80 63 A6 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025E99A65660, 16 bytes long.
 Data: <Xc&#166; ^           > 58 63 A6 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025E99A657A0, 16 bytes long.
 Data: <0c&#166; ^           > 30 63 A6 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025E99A64AB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000025E99A65390, 16 bytes long.
 Data: <&#200; &#165; ^           > C8 11 A5 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025E99A61360, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000025E99A65610, 16 bytes long.
 Data: <&#160; &#165; ^           > A0 11 A5 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025E99A65570, 16 bytes long.
 Data: <x &#165; ^           > 78 11 A5 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025E99A65340, 16 bytes long.
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{282} normal block at 0x0000025E99A65FC0, 16 bytes long.
 Data: <( &#165; ^           > 28 11 A5 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025E99A65F20, 16 bytes long.
 Data: <  &#165; ^           > 00 11 A5 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025E99A65C50, 16 bytes long.
 Data: <&#216; &#165; ^           > D8 10 A5 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025E99A60B20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000025E99A652F0, 16 bytes long.
 Data: <&#176; &#165; ^           > B0 10 A5 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025E99A510B0, 320 bytes long.
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{276} normal block at 0x0000025E99A65890, 16 bytes long.
 Data: < c&#166; ^           > 10 63 A6 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025E99A66060, 16 bytes long.
 Data: <&#232;b&#166; ^           > E8 62 A6 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025E99A60820, 32 bytes long.
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{273} normal block at 0x0000025E99A65A20, 16 bytes long.
 Data: <&#192;b&#166; ^           > C0 62 A6 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025E99A607C0, 32 bytes long.
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{271} normal block at 0x0000025E99A65E30, 16 bytes long.
 Data: < b&#166; ^           > 08 62 A6 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025E99A65840, 16 bytes long.
 Data: <&#224;a&#166; ^           > E0 61 A6 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025E99A65520, 16 bytes long.
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{268} normal block at 0x0000025E99A65C00, 16 bytes long.
 Data: < a&#166; ^           > 90 61 A6 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025E99A652A0, 16 bytes long.
 Data: <ha&#166; ^           > 68 61 A6 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025E99A655C0, 16 bytes long.
 Data: <@a&#166; ^           > 40 61 A6 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025E99A65BB0, 16 bytes long.
 Data: < E&#166; ^           > 00 45 A6 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025E99A64500, 40 bytes long.
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{262} normal block at 0x0000025E99A65F70, 16 bytes long.
 Data: < a&#166; ^           > 20 61 A6 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025E99A65930, 16 bytes long.
 Data: <&#248;`&#166; ^           > F8 60 A6 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025E99A61420, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000025E99A65110, 16 bytes long.
 Data: <&#208;`&#166; ^           > D0 60 A6 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025E99A660D0, 992 bytes long.
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{94} normal block at 0x0000025E99A605E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000025E99A5CCC0, 16 bytes long.
 Data: <&#160;&#214;&#164; ^           > A0 D6 A4 99 5E 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000025E99A4D6A0, 40 bytes long.
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{71} normal block at 0x0000025E99A5D6C0, 16 bytes long.
 Data: < &#234;@R&#247;           > 80 EA 40 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025E99A5CF90, 16 bytes long.
 Data: <@&#233;@R&#247;           > 40 E9 40 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025E99A5D3F0, 16 bytes long.
 Data: <&#248;W=R&#247;           > F8 57 3D 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025E99A5CC70, 16 bytes long.
 Data: <&#216;W=R&#247;           > D8 57 3D 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025E99A5D0D0, 16 bytes long.
 Data: <P =R&#247;           > 50 04 3D 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025E99A5D580, 16 bytes long.
 Data: <0 =R&#247;           > 30 04 3D 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025E99A5D7B0, 16 bytes long.
 Data: <&#224; =R&#247;           > E0 02 3D 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025E99A5CBD0, 16 bytes long.
 Data: <  =R&#247;           > 10 04 3D 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025E99A5CB80, 16 bytes long.
 Data: <p =R&#247;           > 70 04 3D 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025E99A5CEF0, 16 bytes long.
 Data: < &#192;;R&#247;           > 18 C0 3B 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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