Task 38614180
| Name | MCL1_A26_A35_r0_2-QUICO_ATM_OpenFF_MCL1-5-6-RND8055_1 |
| Workunit | 31564285 |
| Created | 17 Apr 2026, 10:02:48 UTC |
| Sent | 17 Apr 2026, 10:02:55 UTC |
| Report deadline | 22 Apr 2026, 10:02:55 UTC |
| Received | 17 Apr 2026, 13:48:18 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 1 (0x00000001) Unknown error code |
| Computer ID | 648995 |
| Run time | 1 hours 42 min 40 sec |
| CPU time | 1 hours 42 min 40 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 48,744.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 497.43 MB |
| Peak swap size | 9.67 GB |
| Peak disk usage | 4.33 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
Incorrect function.
(0x1) - exit code 1 (0x1)</message>
<stderr_txt>
06:22:16 (322544): wrapper (7.9.26016): starting
06:22:16 (322544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A35_0.pdb
QB_A26_A35_0.xml
QB_A26_A35.inpcrd
QB_A26_A35_input.yaml
QB_A26_A35.pdb
QB_A26_A35.prmtop
QB_A26_A35_sys.xml
run.bat
run.sh
06:22:17 (322544): Library/usr/bin/tar.exe exited; CPU time 0.125000
06:22:17 (322544): 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\21\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\21\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) : {3835571} normal block at 0x0000015033D3E920, 8 bytes long.
Data: < 3P > 00 00 CB 33 50 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x000001503590EB60, 1080 bytes long.
Data: < > 10 18 05 00 CD CD CD CD E0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000015033D318B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:18:37 (342648): wrapper (7.9.26016): starting
07:18:37 (342648): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\21\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850254} normal block at 0x000001987F8FE000, 8 bytes long.
Data: < N > 00 00 4E 01 98 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x000001987F8EDD40, 1080 bytes long.
Data: < > 14 18 05 00 CD CD CD CD 98 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001987F8F0FF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:51:40 (335516): wrapper (7.9.26016): starting
07:51:40 (335516): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\21\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850254} normal block at 0x000001C87E51E110, 8 bytes long.
Data: < ~ > 00 00 AD 7E C8 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x000001C87ED7EA40, 1080 bytes long.
Data: <\I > 5C 49 05 00 CD CD CD CD E8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001C87E511C30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:29:21 (348896): wrapper (7.9.26016): starting
09:29:21 (348896): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\21\tmp already exists.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850254} normal block at 0x000001FAF8C4F740, 8 bytes long.
Data: < > 00 00 18 F9 FA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x000001FAF8D2DB90, 1080 bytes long.
Data: < > FC 97 02 00 CD CD CD CD C0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001FAF8C5A150, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:34:55 (354320): wrapper (7.9.26016): starting
09:34:55 (354320): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\21\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra