Task 38601487
| Name | PTP1B_A23_A17_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND7597_1 |
| Workunit | 31556026 |
| Created | 9 Apr 2026, 14:08:59 UTC |
| Sent | 9 Apr 2026, 14:09:04 UTC |
| Report deadline | 14 Apr 2026, 14:09:04 UTC |
| Received | 9 Apr 2026, 23:14:22 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627914 |
| Run time | 2 hours 20 min |
| CPU time | 2 hours 20 min |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 84,059.67 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 598.49 MB |
| Peak swap size | 13.00 GB |
| Peak disk usage | 2.99 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:11:44 (6708): wrapper (7.9.26016): starting
15:11:44 (6708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A17_0.pdb
QB_A23_A17_0.xml
QB_A23_A17.inpcrd
QB_A23_A17_input.yaml
QB_A23_A17.pdb
QB_A23_A17.prmtop
QB_A23_A17_sys.xml
run.bat
run.sh
15:11:45 (6708): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:11:45 (6708): 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) : {3835528} normal block at 0x0000017F21F4D6E0, 8 bytes long.
Data: < ! > 00 00 EE 21 7F 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000017F21F3D8D0, 1080 bytes long.
Data: <H > 48 1C 00 00 CD CD CD CD 10 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000017F21F40F50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:32:19 (51192): wrapper (7.9.26016): starting
17:32:19 (51192): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
19:13:52 (51192): C:/Windows/system32/cmd.exe exited; CPU time 6365.625000
19:13:52 (51192): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 139706556 bytes.
Dumping objects ->
{1960} normal block at 0x000001FBBE277570, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1949} normal block at 0x000001FBBE277490, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1938} normal block at 0x000001FBBE2770A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1927} normal block at 0x000001FBBE277110, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1916} normal block at 0x000001FBBE277180, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1885} normal block at 0x000001FBBE25F4D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1874} normal block at 0x000001FBBE25E2A0, 102 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) : {1871} normal block at 0x000001FBBE277F50, 8 bytes long.
Data: < ! > 00 00 21 BE FB 01 00 00
{1066} normal block at 0x000001FBBE260850, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{308} normal block at 0x000001FBBE2782C0, 8 bytes long.
Data: < ' > B0 8B 27 BE FB 01 00 00
{299} normal block at 0x000001FBBE262050, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001FBBE277BE0, 16 bytes long.
Data: < ' > B8 8A 27 BE FB 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001FBBE2780E0, 16 bytes long.
Data: < ' > 90 8A 27 BE FB 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001FBBE26F920, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001FBBE278130, 16 bytes long.
Data: <h ' > 68 8A 27 BE FB 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001FBBE277FF0, 16 bytes long.
Data: <@ ' > 40 8A 27 BE FB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001FBBE277820, 16 bytes long.
Data: < ' > 18 8A 27 BE FB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001FBBE278270, 16 bytes long.
Data: < ' > F0 89 27 BE FB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001FBBE277420, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001FBBE2784A0, 16 bytes long.
Data: < +& > 88 2B 26 BE FB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FBBE270280, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001FBBE2786D0, 16 bytes long.
Data: <`+& > 60 2B 26 BE FB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001FBBE278680, 16 bytes long.
Data: <8+& > 38 2B 26 BE FB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FBBE278040, 16 bytes long.
Data: < +& > 10 2B 26 BE FB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001FBBE277A50, 16 bytes long.
Data: < *& > E8 2A 26 BE FB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FBBE278590, 16 bytes long.
Data: < *& > C0 2A 26 BE FB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FBBE277F00, 16 bytes long.
Data: < *& > 98 2A 26 BE FB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FBBE270220, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001FBBE278090, 16 bytes long.
Data: <p*& > 70 2A 26 BE FB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FBBE262A70, 320 bytes long.
Data: < ' ' > 90 80 27 BE FB 01 00 00 20 02 27 BE FB 01 00 00
{278} normal block at 0x000001FBBE2778C0, 16 bytes long.
Data: < ' > D0 89 27 BE FB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FBBE277A00, 16 bytes long.
Data: < ' > A8 89 27 BE FB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FBBE26F740, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001FBBE277E60, 16 bytes long.
Data: < ' > 80 89 27 BE FB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FBBE26FE60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001FBBE278220, 16 bytes long.
Data: < ' > C8 88 27 BE FB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FBBE278400, 16 bytes long.
Data: < ' > A0 88 27 BE FB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FBBE2779B0, 16 bytes long.
Data: <x ' > 78 88 27 BE FB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FBBE277D20, 16 bytes long.
Data: <P ' > 50 88 27 BE FB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FBBE278450, 16 bytes long.
Data: <( ' > 28 88 27 BE FB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FBBE277CD0, 16 bytes long.
Data: < ' > 00 88 27 BE FB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FBBE277DC0, 16 bytes long.
Data: < u' > 00 75 27 BE FB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FBBE277500, 40 bytes long.
Data: < }' % > C0 7D 27 BE FB 01 00 00 D0 F4 25 BE FB 01 00 00
{264} normal block at 0x000001FBBE277E10, 16 bytes long.
Data: < ' > E0 87 27 BE FB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001FBBE278540, 16 bytes long.
Data: < ' > B8 87 27 BE FB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FBBE26F9E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001FBBE277FA0, 16 bytes long.
Data: < ' > 90 87 27 BE FB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001FBBE278790, 992 bytes long.
Data: < ' & > A0 7F 27 BE FB 01 00 00 E0 F9 26 BE FB 01 00 00
{96} normal block at 0x000001FBBE270160, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001FBBE26E020, 16 bytes long.
Data: < % > F0 D4 25 BE FB 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001FBBE25D4F0, 40 bytes long.
Data: < & ` ' > 20 E0 26 BE FB 01 00 00 60 01 27 BE FB 01 00 00
{73} normal block at 0x000001FBBE26D670, 16 bytes long.
Data: < : > 80 EA 00 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001FBBE26E110, 16 bytes long.
Data: <@ : > 40 E9 00 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001FBBE26D440, 16 bytes long.
Data: < W 9 > F8 57 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001FBBE26D6C0, 16 bytes long.
Data: < W 9 > D8 57 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001FBBE26D4E0, 16 bytes long.
Data: <P 9 > 50 04 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FBBE26E0C0, 16 bytes long.
Data: <0 9 > 30 04 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FBBE26DC10, 16 bytes long.
Data: < 9 > E0 02 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FBBE26DB20, 16 bytes long.
Data: < 9 > 10 04 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FBBE26E200, 16 bytes long.
Data: <p 9 > 70 04 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FBBE26DDF0, 16 bytes long.
Data: < 9 > 18 C0 FB 39 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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