Task 38583049
| Name | PFKFB3_A30_A36_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND6618_0 |
| Workunit | 31547253 |
| Created | 13 Dec 2025, 18:05:31 UTC |
| Sent | 13 Dec 2025, 18:05:35 UTC |
| Report deadline | 18 Dec 2025, 18:05:35 UTC |
| Received | 16 Dec 2025, 10:06:15 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Aborted by user |
| Exit status | 203 (0x000000CB) EXIT_ABORTED_VIA_GUI |
| Computer ID | 641248 |
| Run time | 18 hours 38 min 25 sec |
| CPU time | 18 hours 3 min 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,743.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 815.18 MB |
| Peak swap size | 11.51 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
aborted by user</message>
<stderr_txt>
01:30:51 (12656): wrapper (7.9.26016): starting
01:30:51 (12656): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A36_0.pdb
QB_A30_A36_0.xml
QB_A30_A36_equil.pdb
QB_A30_A36.inpcrd
QB_A30_A36_input.yaml
QB_A30_A36_mdlambda.pdb
QB_A30_A36_min.pdb
QB_A30_A36_npt.pdb
QB_A30_A36.pdb
QB_A30_A36.prmtop
QB_A30_A36_sys.xml
QB_A30_A36_therm.pdb
run.bat
run.sh
01:30:53 (12656): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:30:53 (12656): 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\9\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\9\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) : {3835379} normal block at 0x000001C1809DCFB0, 8 bytes long.
Data: < > 00 00 98 80 C1 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001C1827531B0, 1080 bytes long.
Data: <h; > 68 3B 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C1809D0A60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:35:24 (18548): wrapper (7.9.26016): starting
06:35:24 (18548): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x0000029862795300, 8 bytes long.
Data: < qb > 00 00 71 62 98 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000029862796840, 1080 bytes long.
Data: <0+ > 30 2B 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
07:08:11 (21960): wrapper (7.9.26016): starting
07:08:11 (21960): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x0000026813D25EE0, 8 bytes long.
Data: < 2 h > 00 00 32 14 68 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000026813D26A70, 1080 bytes long.
Data: < ' > B0 27 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
07:23:50 (1836): wrapper (7.9.26016): starting
07:23:50 (1836): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x0000023EE67E59A0, 8 bytes long.
Data: < > > 00 00 17 E8 3E 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000023EE67E6850, 1080 bytes long.
Data: < * > 80 2A 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
07:35:46 (19964): wrapper (7.9.26016): starting
07:35:46 (19964): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x0000029C0C0C5C20, 8 bytes long.
Data: < > 00 00 08 0C 9C 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000029C0C0C6850, 1080 bytes long.
Data: <H > 48 12 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
07:40:53 (12676): wrapper (7.9.26016): starting
07:40:53 (12676): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x000002252FC35800, 8 bytes long.
Data: < 0% > 00 00 00 30 25 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002252FC36840, 1080 bytes long.
Data: < W > DC 57 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
08:00:54 (21116): wrapper (7.9.26016): starting
08:00:54 (21116): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x000001CB7AB45D50, 8 bytes long.
Data: < { > 00 00 0F 7B CB 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001CB7AB46A70, 1080 bytes long.
Data: <tN > 74 4E 00 00 CD CD CD CD FC 00 00 00 00 00 00 00
Object dump complete.
08:44:16 (8172): wrapper (7.9.26016): starting
08:44:16 (8172): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x0000020EEE795A80, 8 bytes long.
Data: < u > 00 00 75 EE 0E 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000020EEE796840, 1080 bytes long.
Data: < O > D4 4F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
09:06:27 (15196): wrapper (7.9.26016): starting
09:06:27 (15196): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x000001CAE7875860, 8 bytes long.
Data: < > 00 00 C7 E7 CA 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001CAE7876850, 1080 bytes long.
Data: <<+ > 3C 2B 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
11:06:31 (23960): wrapper (7.9.26016): starting
11:06:31 (23960): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x0000027B80B95350, 8 bytes long.
Data: < { > 00 00 B0 80 7B 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000027B80B96840, 1080 bytes long.
Data: <P[ > 50 5B 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
Object dump complete.
12:24:45 (23208): wrapper (7.9.26016): starting
12:24:45 (23208): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x000001D3A5B855C0, 8 bytes long.
Data: < > 00 00 12 A6 D3 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001D3A5B86420, 1080 bytes long.
Data: < W > 04 57 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
13:14:13 (21168): wrapper (7.9.26016): starting
13:14:13 (21168): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x00000183FE475620, 8 bytes long.
Data: < > 00 00 0D 80 83 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000183FE476840, 1080 bytes long.
Data: < A > BC 41 00 00 CD CD CD CD B8 00 00 00 00 00 00 00
Object dump complete.
13:27:14 (16984): wrapper (7.9.26016): starting
13:27:14 (16984): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x000002411D307B90, 8 bytes long.
Data: < A > 00 00 9A 1D 41 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002411D308C20, 1080 bytes long.
Data: <p+ > 70 2B 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
13:35:36 (21568): wrapper (7.9.26016): starting
13:35:36 (21568): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x000001AF0DF05B20, 8 bytes long.
Data: < > 00 00 EC 0D AF 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001AF0DF06840, 1080 bytes long.
Data: < C > 90 43 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
15:43:35 (19160): wrapper (7.9.26016): starting
15:43:35 (19160): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x0000027942A35EE0, 8 bytes long.
Data: < By > 00 00 FE 42 79 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000027942A36840, 1080 bytes long.
Data: <$+ > 24 2B 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
16:43:06 (11828): wrapper (7.9.26016): starting
16:43:06 (11828): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x000001F7A0AD58A0, 8 bytes long.
Data: < > 00 00 02 A1 F7 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001F7A0AD6840, 1080 bytes long.
Data: < A > 10 41 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
07:06:30 (3300): wrapper (7.9.26016): starting
07:06:30 (3300): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x000001A894815670, 8 bytes long.
Data: < } > 00 00 7D 94 A8 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001A894816840, 1080 bytes long.
Data: < > B0 0F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
07:36:14 (16396): wrapper (7.9.26016): starting
07:36:14 (16396): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x0000021625C478E0, 8 bytes long.
Data: < % > 00 00 BC 25 16 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000021625C489C0, 1080 bytes long.
Data: < V > 14 56 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
08:58:41 (19020): wrapper (7.9.26016): starting
08:58:41 (19020): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x000001D4861A58D0, 8 bytes long.
Data: < e > 00 00 65 86 D4 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001D4861A6E50, 1080 bytes long.
Data: <<b > 3C 62 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
09:18:01 (15048): wrapper (7.9.26016): starting
09:18:01 (15048): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x0000026938795580, 8 bytes long.
Data: < 8i > 00 00 BB 38 69 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000026938796840, 1080 bytes long.
Data: < r > E4 72 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
09:51:17 (25736): wrapper (7.9.26016): starting
09:51:17 (25736): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x00000142B07E6110, 8 bytes long.
Data: < B > 00 00 E1 B0 42 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000142B07E6A70, 1080 bytes long.
Data: < m > 08 6D 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
09:59:15 (24132): wrapper (7.9.26016): starting
09:59:15 (24132): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x00000216F6F65E90, 8 bytes long.
Data: < > 00 00 EF F6 16 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000216F6F66840, 1080 bytes long.
Data: <|a > 7C 61 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
10:17:14 (15900): wrapper (7.9.26016): starting
10:17:14 (15900): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x000001FFE5E46020, 8 bytes long.
Data: < > 00 00 DF E5 FF 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001FFE5E46840, 1080 bytes long.
Data: < _ > C4 5F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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