Task 38584258
| Name | JNK1_A20_A12_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-1-5-RND5132_1 |
| Workunit | 31547551 |
| Created | 16 Dec 2025, 19:55:19 UTC |
| Sent | 16 Dec 2025, 19:55:22 UTC |
| Report deadline | 21 Dec 2025, 19:55:22 UTC |
| Received | 17 Dec 2025, 16:27:34 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Cancelled by server |
| Exit status | 202 (0x000000CA) EXIT_ABORTED_BY_PROJECT |
| Computer ID | 647492 |
| Run time | 8 hours 23 min 56 sec |
| CPU time | 4 hours 53 min 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,782.08 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 689.79 MB |
| Peak swap size | 8.35 GB |
| Peak disk usage | 3.13 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
aborted by project - no longer usable</message>
<stderr_txt>
20:56:23 (19840): wrapper (7.9.26016): starting
20:56:23 (19840): 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
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835159} normal block at 0x00000153B09FD000, 8 bytes long.
Data: < S > 00 00 F7 B0 53 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000153B28347E0, 1080 bytes long.
Data: < C > DC 43 00 00 CD CD CD CD A4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000153B09F0DD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:59:49 (14020): wrapper (7.9.26016): starting
20:59:49 (14020): 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
20:59:51 (14020): Library/usr/bin/tar.exe exited; CPU time 0.031250
20:59:51 (14020): 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\3\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\3\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) : {1505} normal block at 0x0000014183BE5A50, 8 bytes long.
Data: < A > 00 00 B5 83 41 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000014183BE67A0, 1080 bytes long.
Data: < ! > A4 21 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
21:06:20 (21364): wrapper (7.9.26016): starting
21:06:20 (21364): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\3\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1506} normal block at 0x00000178CEB45D70, 8 bytes long.
Data: < Z x > 00 00 5A D0 78 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000178CEB467A0, 1080 bytes long.
Data: < f > 9C 66 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
22:54:40 (26512): wrapper (7.9.26016): starting
22:54:40 (26512): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\3\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1506} normal block at 0x00000230D1D05EB0, 8 bytes long.
Data: < 0 > 00 00 C6 D1 30 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000230D1D067A0, 1080 bytes long.
Data: < ; > 94 3B 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
23:48:12 (8232): wrapper (7.9.26016): starting
23:48:12 (8232): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\3\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
11:26:54 (29244): wrapper (7.9.26016): starting
11:26:54 (29244): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\3\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1506} normal block at 0x0000024E4AD14EB0, 8 bytes long.
Data: < jLN > 00 00 6A 4C 4E 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000024E4AD16440, 1080 bytes long.
Data: < e > A8 65 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
11:32:33 (27452): wrapper (7.9.26016): starting
11:32:33 (27452): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\3\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1506} normal block at 0x00000224734F6CF0, 8 bytes long.
Data: < Gs$ > 00 00 47 73 24 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000224734F7420, 1080 bytes long.
Data: < > C8 0B 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
Object dump complete.
11:39:40 (9980): wrapper (7.9.26016): starting
11:39:40 (9980): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\3\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1506} normal block at 0x0000018AE3795A00, 8 bytes long.
Data: < > 00 00 C9 E3 8A 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000018AE3796CA0, 1080 bytes long.
Data: < D > 14 44 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
11:59:02 (28644): wrapper (7.9.26016): starting
11:59:02 (28644): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\3\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1506} normal block at 0x0000024691BB6A60, 8 bytes long.
Data: < F > 00 00 10 92 46 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000024691BB7490, 1080 bytes long.
Data: <D > 44 14 00 00 CD CD CD CD BC 00 00 00 00 00 00 00
Object dump complete.
12:09:48 (3968): wrapper (7.9.26016): starting
12:09:48 (3968): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\3\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1506} normal block at 0x000001A249B75F50, 8 bytes long.
Data: < I > 00 00 F6 49 A2 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001A249B76CA0, 1080 bytes long.
Data: < f > 18 66 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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