Task 38604644
| Name | JNK1_A17_A21_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1-4-6-RND7500_0 |
| Workunit | 31558740 |
| Created | 12 Apr 2026, 13:33:44 UTC |
| Sent | 12 Apr 2026, 13:33:49 UTC |
| Report deadline | 17 Apr 2026, 13:33:49 UTC |
| Received | 12 Apr 2026, 18:59:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 623100 |
| Run time | 3 hours 40 min 58 sec |
| CPU time | 3 hours 32 min 20 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 45,119.70 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 682.67 MB |
| Peak swap size | 10.01 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:34:45 (1928): wrapper (7.9.26016): starting
16:34:45 (1928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A21_0.pdb
QB_A17_A21_0.xml
QB_A17_A21.inpcrd
QB_A17_A21_input.yaml
QB_A17_A21.pdb
QB_A17_A21.prmtop
QB_A17_A21_sys.xml
run.bat
run.sh
16:34:46 (1928): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:34:46 (1928): 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\14\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\14\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) : {3835480} normal block at 0x00000176F3CCF730, 8 bytes long.
Data: < v > 00 00 C9 F3 76 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x00000176F3CB8010, 1080 bytes long.
Data: <D\ > 44 5C 00 00 CD CD CD CD 20 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000176F3CBDE90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:18:47 (20300): wrapper (7.9.26016): starting
18:18:47 (20300): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
21:58:48 (20300): C:/Windows/system32/cmd.exe exited; CPU time 12740.328125
21:58:48 (20300): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 226843043 bytes.
Dumping objects ->
{1908} normal block at 0x0000021B22A19B30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1897} normal block at 0x0000021B22A19970, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1886} normal block at 0x0000021B22A19900, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1875} normal block at 0x0000021B22A199E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1864} normal block at 0x0000021B22A19D60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1833} normal block at 0x0000021B22A0BC40, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1822} normal block at 0x0000021B22A0E9D0, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1819} normal block at 0x0000021B22A1F960, 8 bytes long.
Data: < F$ > 00 00 46 24 1B 02 00 00
{1066} normal block at 0x0000021B22A0E390, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{312} normal block at 0x0000021B22A1F780, 8 bytes long.
Data: < " > F0 07 A2 22 1B 02 00 00
{303} normal block at 0x0000021B22A09760, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x0000021B22A20090, 16 bytes long.
Data: < " > F8 06 A2 22 1B 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000021B22A1FB90, 16 bytes long.
Data: < " > D0 06 A2 22 1B 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000021B22A1C390, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x0000021B22A20180, 16 bytes long.
Data: < " > A8 06 A2 22 1B 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000021B22A1F640, 16 bytes long.
Data: < " > 80 06 A2 22 1B 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000021B22A1F7D0, 16 bytes long.
Data: <X " > 58 06 A2 22 1B 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000021B22A20270, 16 bytes long.
Data: <0 " > 30 06 A2 22 1B 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000021B22A19740, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x0000021B22A1FC30, 16 bytes long.
Data: < " > 98 A2 A0 22 1B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021B22A1BC10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x0000021B22A1FF00, 16 bytes long.
Data: <p " > 70 A2 A0 22 1B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021B22A20360, 16 bytes long.
Data: <H " > 48 A2 A0 22 1B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000021B22A1FD70, 16 bytes long.
Data: < " > 20 A2 A0 22 1B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000021B22A20130, 16 bytes long.
Data: < " > F8 A1 A0 22 1B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021B22A1FC80, 16 bytes long.
Data: < " > D0 A1 A0 22 1B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021B22A1FE60, 16 bytes long.
Data: < " > A8 A1 A0 22 1B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021B22A1BD90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x0000021B22A1FB40, 16 bytes long.
Data: < " > 80 A1 A0 22 1B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021B22A0A180, 320 bytes long.
Data: <@ " " > 40 FB A1 22 1B 02 00 00 90 BD A1 22 1B 02 00 00
{282} normal block at 0x0000021B22A1FDC0, 16 bytes long.
Data: < " > 10 06 A2 22 1B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021B22A1FAF0, 16 bytes long.
Data: < " > E8 05 A2 22 1B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021B22A1C2D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x0000021B22A1FA00, 16 bytes long.
Data: < " > C0 05 A2 22 1B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021B22A1BBB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x0000021B22A1F5F0, 16 bytes long.
Data: < " > 08 05 A2 22 1B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021B22A202C0, 16 bytes long.
Data: < " > E0 04 A2 22 1B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021B22A1F9B0, 16 bytes long.
Data: < " > B8 04 A2 22 1B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021B22A1F730, 16 bytes long.
Data: < " > 90 04 A2 22 1B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021B22A1FBE0, 16 bytes long.
Data: <h " > 68 04 A2 22 1B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021B22A1F910, 16 bytes long.
Data: <@ " > 40 04 A2 22 1B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021B22A1F8C0, 16 bytes long.
Data: < " > 20 98 A1 22 1B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021B22A19820, 40 bytes long.
Data: < " @ " > C0 F8 A1 22 1B 02 00 00 40 BC A0 22 1B 02 00 00
{268} normal block at 0x0000021B22A1F5A0, 16 bytes long.
Data: < " > 20 04 A2 22 1B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021B22A20040, 16 bytes long.
Data: < " > F8 03 A2 22 1B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021B22A1C7B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x0000021B22A1FEB0, 16 bytes long.
Data: < " > D0 03 A2 22 1B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021B22A203D0, 992 bytes long.
Data: < " " > B0 FE A1 22 1B 02 00 00 B0 C7 A1 22 1B 02 00 00
{100} normal block at 0x0000021B22A1BEB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x0000021B22A0CBC0, 16 bytes long.
Data: <P " > 50 9A A1 22 1B 02 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000021B22A19A50, 40 bytes long.
Data: < " " > C0 CB A0 22 1B 02 00 00 B0 BE A1 22 1B 02 00 00
{77} normal block at 0x0000021B22A0CD50, 16 bytes long.
Data: < > 80 EA 1D A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000021B22A0CAD0, 16 bytes long.
Data: <@ > 40 E9 1D A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000021B22A0C8A0, 16 bytes long.
Data: < W > F8 57 1A A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000021B22A0C7B0, 16 bytes long.
Data: < W > D8 57 1A A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000021B22A0C440, 16 bytes long.
Data: <P > 50 04 1A A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000021B22A0CA80, 16 bytes long.
Data: <0 > 30 04 1A A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000021B22A0C6C0, 16 bytes long.
Data: < > E0 02 1A A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000021B22A0C580, 16 bytes long.
Data: < > 10 04 1A A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000021B22A0C620, 16 bytes long.
Data: <p > 70 04 1A A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021B22A0C3F0, 16 bytes long.
Data: < > 18 C0 18 A9 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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