Task 38644906

Name	shp2_A26_A19_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8717_5
Workunit	31589767
Created	10 May 2026, 12:25:39 UTC
Sent	10 May 2026, 12:25:46 UTC
Report deadline	15 May 2026, 12:25:46 UTC
Received	11 May 2026, 13:22:45 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	651372
Run time	1 min 10 sec
CPU time
Validate state	Invalid
Credit	0.00
Device peak FLOPS	6,881.48 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	10.75 MB
Peak swap size	5.17 MB
Peak disk usage	3.69 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann  nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:29:43 (22212): wrapper (7.9.26016): starting
14:29:43 (22212): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A19_0.pdb
QB_A26_A19_0.xml
QB_A26_A19.inpcrd
QB_A26_A19_input.yaml
QB_A26_A19.pdb
QB_A26_A19.prmtop
QB_A26_A19_sys.xml
run.bat
run.sh
14:29:46 (22212): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:29:46 (22212): 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:\ProgramData\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 'C:\ProgramData\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835429} normal block at 0x000001C7A600D510, 8 bytes long.
 Data: <        > 00 00 FC A5 C7 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001C7A60EDF50, 1080 bytes long.
 Data: <46              > 34 36 00 00 CD CD CD CD 1C 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C7A60016D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:28:47 (332): wrapper (7.9.26016): starting
15:28:47 (332): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
16:23:01 (332): C:/Windows/system32/cmd.exe exited; CPU time 3144.515625
16:23:01 (332): app exit status: 0x40010004
16:23:01 (332): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 50357332 bytes.
Dumping objects ->
{1861} normal block at 0x0000019E7D446880, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1850} normal block at 0x0000019E7D446E30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1839} normal block at 0x0000019E7D446C70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1828} normal block at 0x0000019E7D4467A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1817} normal block at 0x0000019E7D446AB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1786} normal block at 0x0000019E7D430230, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1773} normal block at 0x0000019E7D447550, 8 bytes long.
 Data: <   ~    > 00 00 E0 7E 9E 01 00 00 
{307} normal block at 0x0000019E7D447B90, 8 bytes long.
 Data: <  D}    > 90 83 44 7D 9E 01 00 00 
{298} normal block at 0x0000019E7D42F110, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000019E7D4475A0, 16 bytes long.
 Data: <  D}            > 98 82 44 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019E7D447B40, 16 bytes long.
 Data: <p D}            > 70 82 44 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019E7D441350, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000019E7D4471E0, 16 bytes long.
 Data: <H D}            > 48 82 44 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019E7D447000, 16 bytes long.
 Data: <  D}            > 20 82 44 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019E7D447500, 16 bytes long.
 Data: <  D}            > F8 81 44 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019E7D447F00, 16 bytes long.
 Data: <  D}            > D0 81 44 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019E7D446A40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000019E7D447280, 16 bytes long.
 Data: <  B}            > D8 FC 42 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019E7D441410, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000019E7D447AF0, 16 bytes long.
 Data: <  B}            > B0 FC 42 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019E7D447C30, 16 bytes long.
 Data: <  B}            > 88 FC 42 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019E7D447D20, 16 bytes long.
 Data: <` B}            > 60 FC 42 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019E7D447960, 16 bytes long.
 Data: <8 B}            > 38 FC 42 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019E7D447640, 16 bytes long.
 Data: <  B}            > 10 FC 42 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019E7D4475F0, 16 bytes long.
 Data: <  B}            > E8 FB 42 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019E7D4410B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000019E7D447230, 16 bytes long.
 Data: <  B}            > C0 FB 42 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019E7D42FBC0, 320 bytes long.
 Data: <0rD}      D}    > 30 72 44 7D 9E 01 00 00 B0 10 44 7D 9E 01 00 00 
{277} normal block at 0x0000019E7D446FB0, 16 bytes long.
 Data: <  D}            > B0 81 44 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019E7D447370, 16 bytes long.
 Data: <  D}            > 88 81 44 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019E7D440DB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000019E7D447EB0, 16 bytes long.
 Data: <` D}            > 60 81 44 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019E7D441230, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000019E7D4473C0, 16 bytes long.
 Data: <  D}            > A8 80 44 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019E7D447C80, 16 bytes long.
 Data: <  D}            > 80 80 44 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019E7D447910, 16 bytes long.
 Data: <X D}            > 58 80 44 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019E7D4472D0, 16 bytes long.
 Data: <0 D}            > 30 80 44 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019E7D447190, 16 bytes long.
 Data: <  D}            > 08 80 44 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019E7D447A50, 16 bytes long.
 Data: <  D}            > E0 7F 44 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019E7D4476E0, 16 bytes long.
 Data: < lD}            > E0 6C 44 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019E7D446CE0, 40 bytes long.
 Data: < vD}    0 C}    > E0 76 44 7D 9E 01 00 00 30 02 43 7D 9E 01 00 00 
{263} normal block at 0x0000019E7D447050, 16 bytes long.
 Data: <  D}            > C0 7F 44 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019E7D447AA0, 16 bytes long.
 Data: <  D}            > 98 7F 44 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019E7D4415F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000019E7D447A00, 16 bytes long.
 Data: <p D}            > 70 7F 44 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019E7D447F70, 992 bytes long.
 Data: < zD}      D}    > 00 7A 44 7D 9E 01 00 00 F0 15 44 7D 9E 01 00 00 
{95} normal block at 0x0000019E7D440FF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000019E7D43DB80, 16 bytes long.
 Data: <`iD}            > 60 69 44 7D 9E 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000019E7D446960, 40 bytes long.
 Data: <  C}      D}    > 80 DB 43 7D 9E 01 00 00 F0 0F 44 7D 9E 01 00 00 
{72} normal block at 0x0000019E7D43D310, 16 bytes long.
 Data: <                > 80 EA F6 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019E7D43D720, 16 bytes long.
 Data: <@               > 40 E9 F6 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019E7D43D770, 16 bytes long.
 Data: < W              > F8 57 F3 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019E7D43D6D0, 16 bytes long.
 Data: < W              > D8 57 F3 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019E7D43D4F0, 16 bytes long.
 Data: <P               > 50 04 F3 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019E7D43D090, 16 bytes long.
 Data: <0               > 30 04 F3 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019E7D43D450, 16 bytes long.
 Data: <                > E0 02 F3 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019E7D43D680, 16 bytes long.
 Data: <                > 10 04 F3 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019E7D43D590, 16 bytes long.
 Data: <p               > 70 04 F3 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019E7D43D360, 16 bytes long.
 Data: <                > 18 C0 F1 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>