Task 38605427
| Name | p38_A08_A31_r0_4-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND9081_6 |
| Workunit | 31553208 |
| Created | 13 Apr 2026, 17:42:57 UTC |
| Sent | 13 Apr 2026, 17:43:03 UTC |
| Report deadline | 18 Apr 2026, 17:43:03 UTC |
| Received | 14 Apr 2026, 10:56:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 624241 |
| Run time | 3 hours 57 min 39 sec |
| CPU time | 3 hours 49 min 14 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 20,321.60 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 650.13 MB |
| Peak swap size | 8.35 GB |
| Peak disk usage | 3.00 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:34:58 (14032): wrapper (7.9.26016): starting
20:34:58 (14032): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A31_0.pdb
QB_A08_A31_0.xml
QB_A08_A31.inpcrd
QB_A08_A31_input.yaml
QB_A08_A31.pdb
QB_A08_A31.prmtop
QB_A08_A31_sys.xml
run.bat
run.sh
20:34:59 (14032): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:34:59 (14032): 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.
08:50:25 (14524): wrapper (7.9.26016): starting
08:50:25 (14524): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
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
12:48:03 (14524): C:/Windows/system32/cmd.exe exited; CPU time 13754.375000
12:48:03 (14524): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 150671066 bytes.
Dumping objects ->
{1572} normal block at 0x00000227891A6EC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1561} normal block at 0x00000227891A7320, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1550} normal block at 0x000002278918C2B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1539} normal block at 0x000002278918DA60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1528} normal block at 0x000002278918C810, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1497} normal block at 0x000002278918FC80, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1486} normal block at 0x000002278918CCB0, 141 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) : {1483} normal block at 0x00000227891A4DE0, 8 bytes long.
Data: < ' > 00 00 12 89 27 02 00 00
{886} normal block at 0x000002278918E6E0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x00000227891A4A20, 8 bytes long.
Data: < ` ' > 20 60 1A 89 27 02 00 00
{295} normal block at 0x0000022789191A30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000227891A48E0, 16 bytes long.
Data: <(_ ' > 28 5F 1A 89 27 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000227891A4BB0, 16 bytes long.
Data: < _ ' > 00 5F 1A 89 27 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000227891A0EC0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000227891A5150, 16 bytes long.
Data: < ^ ' > D8 5E 1A 89 27 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000227891A4930, 16 bytes long.
Data: < ^ ' > B0 5E 1A 89 27 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000227891A4840, 16 bytes long.
Data: < ^ ' > 88 5E 1A 89 27 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000227891A5790, 16 bytes long.
Data: <`^ ' > 60 5E 1A 89 27 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002278918F0B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000227891A5740, 16 bytes long.
Data: <H ' > 48 F0 18 89 27 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000227891A0C80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000227891A56F0, 16 bytes long.
Data: < ' > 20 F0 18 89 27 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000227891A56A0, 16 bytes long.
Data: < ' > F8 EF 18 89 27 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000227891A5510, 16 bytes long.
Data: < ' > D0 EF 18 89 27 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000227891A5470, 16 bytes long.
Data: < ' > A8 EF 18 89 27 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000227891A50B0, 16 bytes long.
Data: < ' > 80 EF 18 89 27 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000227891A5650, 16 bytes long.
Data: <X ' > 58 EF 18 89 27 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000227891A14C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000227891A4D90, 16 bytes long.
Data: <0 ' > 30 EF 18 89 27 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002278918EF30, 320 bytes long.
Data: < M ' ' > 90 4D 1A 89 27 02 00 00 C0 14 1A 89 27 02 00 00
{274} normal block at 0x00000227891A5560, 16 bytes long.
Data: <@^ ' > 40 5E 1A 89 27 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000227891A4E30, 16 bytes long.
Data: < ^ ' > 18 5E 1A 89 27 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000227891A0FE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000227891A4890, 16 bytes long.
Data: < ] ' > F0 5D 1A 89 27 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000227891A0920, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000227891A5060, 16 bytes long.
Data: <8] ' > 38 5D 1A 89 27 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000227891A5240, 16 bytes long.
Data: < ] ' > 10 5D 1A 89 27 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000227891A4CA0, 16 bytes long.
Data: < \ ' > E8 5C 1A 89 27 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000227891A51F0, 16 bytes long.
Data: < \ ' > C0 5C 1A 89 27 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000227891A4AC0, 16 bytes long.
Data: < \ ' > 98 5C 1A 89 27 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000227891A4D40, 16 bytes long.
Data: <p\ ' > 70 5C 1A 89 27 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000227891A5010, 16 bytes long.
Data: < ' > 80 C8 18 89 27 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002278918C880, 40 bytes long.
Data: < P ' ' > 10 50 1A 89 27 02 00 00 80 FC 18 89 27 02 00 00
{260} normal block at 0x00000227891A52E0, 16 bytes long.
Data: <P\ ' > 50 5C 1A 89 27 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000227891A53D0, 16 bytes long.
Data: <(\ ' > 28 5C 1A 89 27 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000227891A1460, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000227891A5420, 16 bytes long.
Data: < \ ' > 00 5C 1A 89 27 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000227891A5C00, 992 bytes long.
Data: < T ' ` ' > 20 54 1A 89 27 02 00 00 60 14 1A 89 27 02 00 00
{92} normal block at 0x00000227891A0C20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000227891A01D0, 16 bytes long.
Data: < ' > F0 D9 18 89 27 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002278918D9F0, 40 bytes long.
Data: < ' ' > D0 01 1A 89 27 02 00 00 20 0C 1A 89 27 02 00 00
{69} normal block at 0x00000227891A0180, 16 bytes long.
Data: < > 80 EA 06 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000227891A03B0, 16 bytes long.
Data: <@ > 40 E9 06 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000227891A07C0, 16 bytes long.
Data: < W > F8 57 03 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002278919F9B0, 16 bytes long.
Data: < W > D8 57 03 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002278919FB40, 16 bytes long.
Data: <P > 50 04 03 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000227891A0270, 16 bytes long.
Data: <0 > 30 04 03 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000227891A0040, 16 bytes long.
Data: < > E0 02 03 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002278919FC30, 16 bytes long.
Data: < > 10 04 03 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000227891A0310, 16 bytes long.
Data: <p > 70 04 03 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002278919FA50, 16 bytes long.
Data: < > 18 C0 01 DB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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