Task 38608515
| Name | hif2a_A37_A07_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND0858_0 |
| Workunit | 31561804 |
| Created | 14 Apr 2026, 16:43:18 UTC |
| Sent | 14 Apr 2026, 16:43:23 UTC |
| Report deadline | 19 Apr 2026, 16:43:23 UTC |
| Received | 17 Apr 2026, 12:52:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 1 (0x00000001) Unknown error code |
| Computer ID | 585998 |
| Run time | 24 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 | 57.64 MB |
| Peak swap size | 41.86 MB |
| Peak disk usage | 2.78 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>
14:07:08 (26312): wrapper (7.9.26016): starting
14:07:08 (26312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A07_0.pdb
QB_A37_A07_0.xml
QB_A37_A07.inpcrd
QB_A37_A07_input.yaml
QB_A37_A07.pdb
QB_A37_A07.prmtop
QB_A37_A07_sys.xml
run.bat
run.sh
14:07:09 (26312): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:07:09 (26312): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835217} normal block at 0x0000027944A1E0B0, 8 bytes long.
Data: < Ey > 00 00 03 45 79 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x0000027944A0DD60, 1080 bytes long.
Data: < > 98 18 00 00 CD CD CD CD F4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000027944A11650, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:09:51 (16680): wrapper (7.9.26016): starting
14:09:51 (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\1\tmp" existiert bereits.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849900} normal block at 0x000002A6A04CF9D0, 8 bytes long.
Data: < > 00 00 86 A0 A6 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x000002A6A04BDD60, 1080 bytes long.
Data: < O H > 20 4F 00 00 CD CD CD CD 48 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002A6A04C1650, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:13:54 (5176): wrapper (7.9.26016): starting
14:13:54 (5176): 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\1\tmp" existiert bereits.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849900} normal block at 0x0000024F1F91E150, 8 bytes long.
Data: < O > 00 00 C4 1F 4F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x0000024F1F90DD60, 1080 bytes long.
Data: < c P > C8 63 00 00 CD CD CD CD 50 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000024F1F9113D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:21:39 (20312): wrapper (7.9.26016): starting
14:21:39 (20312): 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\1\tmp" existiert bereits.
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\1\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\1\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849900} normal block at 0x000002012084DB10, 8 bytes long.
Data: < > 00 00 B6 20 01 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x000002012083DD60, 1080 bytes long.
Data: < U > FC 55 00 00 CD CD CD CD 80 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000020120841B50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:29:26 (17196): wrapper (7.9.26016): starting
14:29:26 (17196): 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\1\tmp" existiert bereits.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849900} normal block at 0x0000023E6836E930, 8 bytes long.
Data: < /h> > 00 00 2F 68 3E 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x0000023E68375C40, 1080 bytes long.
Data: < > 14 12 00 00 CD CD CD CD F4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000023E68361B50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:31:10 (28548): wrapper (7.9.26016): starting
14:31:10 (28548): 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\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
</stderr_txt>
]]>
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