Task 38607648
| Name | tnks2_A21_A11_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND9480_0 |
| Workunit | 31561105 |
| Created | 14 Apr 2026, 12:25:58 UTC |
| Sent | 14 Apr 2026, 12:26:09 UTC |
| Report deadline | 19 Apr 2026, 12:26:09 UTC |
| Received | 16 Apr 2026, 13:29:39 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643187 |
| Run time | 3 hours 20 min 34 sec |
| CPU time | 3 hours 18 min 12 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,206.13 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 492.75 MB |
| Peak swap size | 6.60 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:31:58 (22012): wrapper (7.9.26016): starting
19:31:58 (22012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A11_0.pdb
QB_A21_A11_0.xml
QB_A21_A11.inpcrd
QB_A21_A11_input.yaml
QB_A21_A11.pdb
QB_A21_A11.prmtop
QB_A21_A11_sys.xml
run.bat
run.sh
19:31:59 (22012): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:31:59 (22012): 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\0\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\0\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) : {3835132} normal block at 0x000002393E19F390, 8 bytes long.
Data: < ]>9 > 00 00 5D 3E 39 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833980} normal block at 0x000002393E18E670, 1080 bytes long.
Data: < Z > A4 5A 00 00 CD CD CD CD 14 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x000002393E192320, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:41:25 (18076): wrapper (7.9.26016): starting
20:41:25 (18076): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1467} normal block at 0x00000233787882E0, 8 bytes long.
Data: < x3 > 00 00 C8 78 33 02 00 00
..\lib\diagnostics_win.cpp(417) : {315} normal block at 0x00000233787888B0, 1080 bytes long.
Data: <\ > 5C 12 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
Object dump complete.
21:21:36 (24628): wrapper (7.9.26016): starting
21:21:36 (24628): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1467} normal block at 0x0000023D29377190, 8 bytes long.
Data: < q)= > 00 00 71 29 3D 02 00 00
..\lib\diagnostics_win.cpp(417) : {315} normal block at 0x0000023D29378110, 1080 bytes long.
Data: < > 08 0C 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
01:03:15 (5608): wrapper (7.9.26016): starting
01:03:15 (5608): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
20:39:00 (13444): wrapper (7.9.26016): starting
20:39:00 (13444): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1468} normal block at 0x000001DCBA2D7BE0, 8 bytes long.
Data: < * > 00 00 2A BA DC 01 00 00
..\lib\diagnostics_win.cpp(417) : {315} normal block at 0x000001DCBA2D8340, 1080 bytes long.
Data: < 6 > AC 36 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
22:59:59 (21684): wrapper (7.9.26016): starting
22:59:59 (21684): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
18:48:43 (13872): wrapper (7.9.26016): starting
18:48:43 (13872): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
20:29:18 (13872): C:/Windows/system32/cmd.exe exited; CPU time 5984.843750
20:29:18 (13872): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 87822722 bytes.
Dumping objects ->
{1556} normal block at 0x0000022AB9C61AC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1545} normal block at 0x0000022AB9C619E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1534} normal block at 0x0000022AB9C61970, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1523} normal block at 0x0000022AB9C61900, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1512} normal block at 0x0000022AB9C61820, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1481} normal block at 0x0000022AB9C51100, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1468} normal block at 0x0000022AB9C67AC0, 8 bytes long.
Data: < * > 00 00 C3 B9 2A 02 00 00
{316} normal block at 0x0000022AB9C67B60, 8 bytes long.
Data: <P * > 50 84 C6 B9 2A 02 00 00
{307} normal block at 0x0000022AB9C4F940, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{306} normal block at 0x0000022AB9C67840, 16 bytes long.
Data: <X * > 58 83 C6 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x0000022AB9C678E0, 16 bytes long.
Data: <0 * > 30 83 C6 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000022AB9C60E20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{303} normal block at 0x0000022AB9C67ED0, 16 bytes long.
Data: < * > 08 83 C6 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000022AB9C677F0, 16 bytes long.
Data: < * > E0 82 C6 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000022AB9C67E30, 16 bytes long.
Data: < * > B8 82 C6 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000022AB9C672A0, 16 bytes long.
Data: < * > 90 82 C6 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000022AB9C61890, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{298} normal block at 0x0000022AB9C673E0, 16 bytes long.
Data: < * > E8 1B C5 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000022AB9C61240, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{296} normal block at 0x0000022AB9C67250, 16 bytes long.
Data: < * > C0 1B C5 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000022AB9C677A0, 16 bytes long.
Data: < * > 98 1B C5 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022AB9C67200, 16 bytes long.
Data: <p * > 70 1B C5 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000022AB9C67D90, 16 bytes long.
Data: <H * > 48 1B C5 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022AB9C67B10, 16 bytes long.
Data: < * > 20 1B C5 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022AB9C67D40, 16 bytes long.
Data: < * > F8 1A C5 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022AB9C60D60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{288} normal block at 0x0000022AB9C67890, 16 bytes long.
Data: < * > D0 1A C5 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022AB9C51AD0, 320 bytes long.
Data: < x * ` * > 90 78 C6 B9 2A 02 00 00 60 0D C6 B9 2A 02 00 00
{286} normal block at 0x0000022AB9C67CF0, 16 bytes long.
Data: <p * > 70 82 C6 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022AB9C67700, 16 bytes long.
Data: <H * > 48 82 C6 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022AB9C611E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{283} normal block at 0x0000022AB9C67C00, 16 bytes long.
Data: < * > 20 82 C6 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022AB9C60940, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{281} normal block at 0x0000022AB9C67FC0, 16 bytes long.
Data: <h * > 68 81 C6 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022AB9C679D0, 16 bytes long.
Data: <@ * > 40 81 C6 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022AB9C67CA0, 16 bytes long.
Data: < * > 18 81 C6 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022AB9C67F70, 16 bytes long.
Data: < * > F0 80 C6 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022AB9C67160, 16 bytes long.
Data: < * > C8 80 C6 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022AB9C67F20, 16 bytes long.
Data: < * > A0 80 C6 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022AB9C67110, 16 bytes long.
Data: < * > 10 1C C6 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022AB9C61C10, 40 bytes long.
Data: < q * * > 10 71 C6 B9 2A 02 00 00 00 11 C5 B9 2A 02 00 00
{272} normal block at 0x0000022AB9C675C0, 16 bytes long.
Data: < * > 80 80 C6 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022AB9C67E80, 16 bytes long.
Data: <X * > 58 80 C6 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022AB9C605E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{269} normal block at 0x0000022AB9C67C50, 16 bytes long.
Data: <0 * > 30 80 C6 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022AB9C68030, 992 bytes long.
Data: <P| * * > 50 7C C6 B9 2A 02 00 00 E0 05 C6 B9 2A 02 00 00
{104} normal block at 0x0000022AB9C60C40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{103} normal block at 0x0000022AB9C5EB10, 16 bytes long.
Data: < * > D0 16 C6 B9 2A 02 00 00 00 00 00 00 00 00 00 00
{102} normal block at 0x0000022AB9C616D0, 40 bytes long.
Data: < * @ * > 10 EB C5 B9 2A 02 00 00 40 0C C6 B9 2A 02 00 00
{81} normal block at 0x0000022AB9C5EF20, 16 bytes long.
Data: < 6 > 80 EA 9B 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x0000022AB9C5EA70, 16 bytes long.
Data: <@ 6 > 40 E9 9B 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x0000022AB9C5F1A0, 16 bytes long.
Data: < W 6 > F8 57 98 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000022AB9C5E700, 16 bytes long.
Data: < W 6 > D8 57 98 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000022AB9C5E480, 16 bytes long.
Data: <P 6 > 50 04 98 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000022AB9C5E340, 16 bytes long.
Data: <0 6 > 30 04 98 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000022AB9C5E570, 16 bytes long.
Data: < 6 > E0 02 98 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000022AB9C5F240, 16 bytes long.
Data: < 6 > 10 04 98 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000022AB9C5EA20, 16 bytes long.
Data: <p 6 > 70 04 98 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000022AB9C5E980, 16 bytes long.
Data: < 6 > 18 C0 96 36 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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