Task 38584169
| Name | JNK1_A25_A31_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND5208_1 |
| Workunit | 31545212 |
| Created | 16 Dec 2025, 14:30:58 UTC |
| Sent | 16 Dec 2025, 14:31:00 UTC |
| Report deadline | 21 Dec 2025, 14:31:00 UTC |
| Received | 17 Dec 2025, 16:34:45 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Cancelled by server |
| Exit status | 202 (0x000000CA) EXIT_ABORTED_BY_PROJECT |
| Computer ID | 641633 |
| Run time | 21 hours 43 min 29 sec |
| CPU time | 14 hours 50 min 11 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 3,136.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 714.22 MB |
| Peak swap size | 6.73 GB |
| Peak disk usage | 4.55 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
aborted by project - no longer usable</message>
<stderr_txt>
15:46:52 (20564): wrapper (7.9.26016): starting
15:46:52 (20564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A31_0.pdb
QB_A25_A31_0.xml
QB_A25_A31_equil.pdb
QB_A25_A31.inpcrd
QB_A25_A31_input.yaml
QB_A25_A31_mdlambda.pdb
QB_A25_A31_min.pdb
QB_A25_A31_npt.pdb
QB_A25_A31_out_merged_nowater.pdb
QB_A25_A31.pdb
QB_A25_A31.prmtop
QB_A25_A31_sys.xml
QB_A25_A31_therm.pdb
run.bat
run.sh
15:46:58 (20564): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:46:58 (20564): 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\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.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3844807} normal block at 0x000001B1E2A6E770, 8 bytes long.
Data: < I > 00 00 49 E4 B1 01 00 00
..\lib\diagnostics_win.cpp(417) : {3843314} normal block at 0x000001B1E48B6620, 1080 bytes long.
Data: < * > 9C 2A 00 00 CD CD CD CD 8C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001B1E2A50B00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:01:20 (30180): wrapper (7.9.26016): starting
16:01:20 (30180): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850148} normal block at 0x000001FE29EDDA90, 8 bytes long.
Data: < + > 00 00 84 2B FE 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848655} normal block at 0x000001FE29FA85E0, 1080 bytes long.
Data: <L P > 4C 81 00 00 CD CD CD CD 50 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001FE29EBF860, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:00:06 (7508): wrapper (7.9.26016): starting
07:00:06 (7508): 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) : {3850148} normal block at 0x0000014A9EEDE470, 8 bytes long.
Data: < } J > 00 00 7D A0 4A 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848655} normal block at 0x0000014AA0C6D220, 1080 bytes long.
Data: < r $ > 18 72 00 00 CD CD CD CD 24 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000014A9EEC0310, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:07:34 (34492): wrapper (7.9.26016): starting
07:07:34 (34492): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850148} normal block at 0x000001CD6DF5E370, 8 bytes long.
Data: < o > 00 00 8B 6F CD 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848655} normal block at 0x000001CD6E028600, 1080 bytes long.
Data: <Dd > 44 64 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001CD6DF3F860, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:31:50 (31432): wrapper (7.9.26016): starting
07:31:50 (31432): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850148} normal block at 0x0000027B74A6E270, 8 bytes long.
Data: < t{ > 00 00 A0 74 7B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848655} normal block at 0x0000027B767FBD20, 1080 bytes long.
Data: < > D4 84 00 00 CD CD CD CD A8 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000027B74A5CD70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:27:01 (30468): wrapper (7.9.26016): starting
12:27:01 (30468): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850148} normal block at 0x0000016818ABDA60, 8 bytes long.
Data: < Q h > 00 00 51 1A 68 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848655} normal block at 0x0000016818A9CA80, 1080 bytes long.
Data: < > 0C 1C 00 00 CD CD CD CD 90 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000016818A9F9A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:17:09 (32040): wrapper (7.9.26016): starting
15:17:09 (32040): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850148} normal block at 0x000001DD1AEEDD30, 8 bytes long.
Data: < > 00 00 80 1C DD 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848655} normal block at 0x000001DD1AECCA80, 1080 bytes long.
Data: <px h > 70 78 00 00 CD CD CD CD 68 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001DD1AECF860, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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