Task 38608487
| Name | MCL1_A07_A31_r0_4-QUICO_ATM_OpenFF_MCL1-2-6-RND9531_0 |
| Workunit | 31561785 |
| Created | 14 Apr 2026, 16:32:55 UTC |
| Sent | 14 Apr 2026, 16:33:01 UTC |
| Report deadline | 19 Apr 2026, 16:33:01 UTC |
| Received | 17 Apr 2026, 12:07:18 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 1 (0x00000001) Unknown error code |
| Computer ID | 585998 |
| Run time | 1 min 21 sec |
| CPU time | 4 sec |
| 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 | 471.68 MB |
| Peak swap size | 6.52 GB |
| Peak disk usage | 4.30 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>
12:07:44 (3976): wrapper (7.9.26016): starting
12:07:44 (3976): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A31_0.pdb
QB_A07_A31_0.xml
QB_A07_A31.inpcrd
QB_A07_A31_input.yaml
QB_A07_A31.pdb
QB_A07_A31.prmtop
QB_A07_A31_sys.xml
run.bat
run.sh
12:07:45 (3976): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:07:45 (3976): 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\13\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\13\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 0x000001CFEC3FFB00, 8 bytes long.
Data: < > 00 00 8D EC CF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x000001CFEDF8E440, 1080 bytes long.
Data: <l > 6C 86 00 00 CD CD CD CD 10 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001CFEC3F0D80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:51:30 (8652): wrapper (7.9.26016): starting
12:51:30 (8652): 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\13\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 0x0000019B9203DC00, 8 bytes long.
Data: < > 00 00 DF 93 9B 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x0000019B9202DD60, 1080 bytes long.
Data: < > 94 08 00 00 CD CD CD CD F4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000019B92031790, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:57:18 (16680): wrapper (7.9.26016): starting
12:57:18 (16680): 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\13\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 0x00000207BD30DF90, 8 bytes long.
Data: < s > 00 00 73 BD 07 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x00000207BD315C50, 1080 bytes long.
Data: < Z > BC 5A 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000207BD301160, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:30:41 (25588): wrapper (7.9.26016): starting
13:30:41 (25588): 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\13\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 0x000002386A0EDAD0, 8 bytes long.
Data: < cj8 > 00 00 63 6A 38 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x000002386A0F5C40, 1080 bytes long.
Data: <<E > 3C 45 00 00 CD CD CD CD 04 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002386A0E1650, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:38:39 (18040): wrapper (7.9.26016): starting
13:38:39 (18040): 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\13\tmp" existiert bereits.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849900} normal block at 0x000001A407F0DB10, 8 bytes long.
Data: < 7 > 00 00 37 08 A4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x000001A407EFDD60, 1080 bytes long.
Data: <X/ < > 58 2F 00 00 CD CD CD CD 3C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001A407F00ED0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:44:44 (16652): wrapper (7.9.26016): starting
13:44:44 (16652): 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\13\tmp" existiert bereits.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849900} normal block at 0x0000029D1AB5E3E0, 8 bytes long.
Data: < > 00 00 01 1B 9D 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x0000029D1AB4DD60, 1080 bytes long.
Data: <LJ l > 4C 4A 00 00 CD CD CD CD 6C 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000029D1AB512A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:51:25 (6844): wrapper (7.9.26016): starting
13:51:25 (6844): 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\13\tmp" existiert bereits.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849900} normal block at 0x00000249007FE470, 8 bytes long.
Data: < I > 00 00 B7 00 49 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x00000249007EDD60, 1080 bytes long.
Data: <h \ > 68 1A 00 00 CD CD CD CD 5C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000249007F1150, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:52:43 (27620): wrapper (7.9.26016): starting
13:52:43 (27620): 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\13\tmp" existiert bereits.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849900} normal block at 0x000002260566E1A0, 8 bytes long.
Data: < & > 00 00 BA 05 26 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x000002260565DD60, 1080 bytes long.
Data: <dY 4 > 64 59 00 00 CD CD CD CD 34 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000022605661B50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:54:23 (4212): wrapper (7.9.26016): starting
13:54:23 (4212): 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\13\tmp" existiert bereits.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849900} normal block at 0x000001F8C849E830, 8 bytes long.
Data: < C > 00 00 43 C8 F8 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x000001F8C848DD60, 1080 bytes long.
Data: <X8 4 > 58 38 00 00 CD CD CD CD 34 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001F8C8491790, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:56:32 (22464): wrapper (7.9.26016): starting
13:56:32 (22464): 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\13\tmp" existiert bereits.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849900} normal block at 0x000001773F87E3A0, 8 bytes long.
Data: < ?w > 00 00 D9 3F 77 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x00000177415D2580, 1080 bytes long.
Data: <Tf > 54 66 00 00 CD CD CD CD E8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001773F8712A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:59:33 (15928): wrapper (7.9.26016): starting
13:59:33 (15928): 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\13\tmp" existiert bereits.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849900} normal block at 0x0000018D3BB5E2D0, 8 bytes long.
Data: < < > 00 00 18 3C 8D 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x0000018D3BB65B80, 1080 bytes long.
Data: < e > A8 65 00 00 CD CD CD CD 18 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000018D3BB50E40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:01:49 (21480): wrapper (7.9.26016): starting
14:01:49 (21480): 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\13\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra