Task 38608573
| Name | MCL1_A34_A29_r0_5-QUICO_ATM_OpenFF_MCL1-1-6-RND9904_0 |
| Workunit | 31561843 |
| Created | 14 Apr 2026, 16:59:41 UTC |
| Sent | 14 Apr 2026, 17:00:14 UTC |
| Report deadline | 19 Apr 2026, 17:00:14 UTC |
| Received | 18 Apr 2026, 11:14:29 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 1 (0x00000001) Unknown error code |
| Computer ID | 585998 |
| Run time | 30 sec |
| CPU time | |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 17,077.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 449.48 MB |
| Peak swap size | 6.51 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Unzul�ssige Funktion.
(0x1) - exit code 1 (0x1)</message>
<stderr_txt>
10:14:19 (8048): wrapper (7.9.26016): starting
10:14:19 (8048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A29_0.pdb
QB_A34_A29_0.xml
QB_A34_A29.inpcrd
QB_A34_A29_input.yaml
QB_A34_A29.pdb
QB_A34_A29.prmtop
QB_A34_A29_sys.xml
run.bat
run.sh
10:14:20 (8048): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:14:20 (8048): 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\20\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\20\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) : {3835217} normal block at 0x000001DF7113DAC0, 8 bytes long.
Data: < r > 00 00 A6 72 DF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x000001DF7112DD60, 1080 bytes long.
Data: < & > A8 26 00 00 CD CD CD CD 20 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001DF71131510, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:06:53 (10268): wrapper (7.9.26016): starting
11:06:53 (10268): 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\20\tmp" existiert bereits.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849900} normal block at 0x000002B6345CE150, 8 bytes long.
Data: < 4 > 00 00 B1 34 B6 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x000002B6345BDD60, 1080 bytes long.
Data: <d7 ( > 64 37 00 00 CD CD CD CD 28 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002B6345C1C90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:12:05 (7900): wrapper (7.9.26016): starting
11:12:05 (7900): 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\20\tmp" existiert bereits.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849900} normal block at 0x0000023CAA3BDED0, 8 bytes long.
Data: < < > 00 00 98 AA 3C 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x0000023CAA3ADD60, 1080 bytes long.
Data: <DH > 44 48 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000023CAA3B0ED0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:24:54 (8140): wrapper (7.9.26016): starting
11:24:54 (8140): 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\20\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849900} normal block at 0x00000179D112DB70, 8 bytes long.
Data: < Y y > 00 00 59 D1 79 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x00000179D111DD60, 1080 bytes long.
Data: < e T > D0 65 00 00 CD CD CD CD 54 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000179D1120EE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:37:53 (28700): wrapper (7.9.26016): starting
12:37:53 (28700): 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\20\tmp" existiert bereits.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849900} normal block at 0x00000248F214DCF0, 8 bytes long.
Data: < D H > 00 00 44 F2 48 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x00000248F213DD60, 1080 bytes long.
Data: < c , > A4 63 00 00 CD CD CD CD 2C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000248F2141510, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:39:59 (16376): wrapper (7.9.26016): starting
12:39:59 (16376): 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\20\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849900} normal block at 0x000001E65F19F1D0, 8 bytes long.
Data: < x_ > 00 00 78 5F E6 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x000001E660F56670, 1080 bytes long.
Data: <|n > 7C 6E 00 00 CD CD CD CD EC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001E65F191B50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:05:02 (28736): wrapper (7.9.26016): starting
13:05:02 (28736): 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\20\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
</stderr_txt>
]]>
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