Task 38580335
| Name | JNK1_A20_A12_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND8362_0 |
| Workunit | 31545180 |
| Created | 11 Dec 2025, 14:28:04 UTC |
| Sent | 11 Dec 2025, 14:28:11 UTC |
| Report deadline | 16 Dec 2025, 14:28:11 UTC |
| Received | 17 Dec 2025, 16:50:15 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Cancelled by server |
| Exit status | 202 (0x000000CA) EXIT_ABORTED_BY_PROJECT |
| Computer ID | 619341 |
| Run time | 1 days 3 hours 0 min 59 sec |
| CPU time | 20 hours 47 min 47 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 14,902.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 844.66 MB |
| Peak swap size | 8.47 GB |
| Peak disk usage | 4.53 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
aborted by project - no longer usable</message>
<stderr_txt>
03:34:33 (10716): wrapper (7.9.26016): starting
03:34:33 (10716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A12_0.pdb
QB_A20_A12_0.xml
QB_A20_A12_equil.pdb
QB_A20_A12.inpcrd
QB_A20_A12_input.yaml
QB_A20_A12_mdlambda.pdb
QB_A20_A12_min.pdb
QB_A20_A12_npt.pdb
QB_A20_A12_out_merged_nowater.pdb
QB_A20_A12.pdb
QB_A20_A12.prmtop
QB_A20_A12_sys.xml
QB_A20_A12_therm.pdb
run.bat
run.sh
03:34:37 (10716): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:34:37 (10716): 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 'D:\BOINC\Data\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 'D:\BOINC\Data\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) : {3835297} normal block at 0x000002142EEE1340, 8 bytes long.
Data: < . > 00 00 E4 2E 14 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834026} normal block at 0x0000021430E300C0, 1080 bytes long.
Data: <(2 x > 28 32 00 00 CD CD CD CD 78 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002142EEE1C30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:08:16 (13136): wrapper (7.9.26016): starting
17:08:16 (13136): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ D:\BOINC\Data\slots\20\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849980} normal block at 0x000001A5ABADFEB0, 8 bytes long.
Data: < > 00 00 A8 AB A5 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848709} normal block at 0x000001A5ADACDC40, 1080 bytes long.
Data: < 5 P > F0 35 00 00 CD CD CD CD 50 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001A5ABAE0800, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:04:28 (5288): wrapper (7.9.26016): starting
17:04:28 (5288): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ D:\BOINC\Data\slots\20\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849980} normal block at 0x000001589C00E2D0, 8 bytes long.
Data: < X > 00 00 A4 9D 58 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848709} normal block at 0x000001589C0EEB70, 1080 bytes long.
Data: < > C8 14 00 00 CD CD CD CD DC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001589C0105C0, 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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