Task 38622215
| Name | CDK2_A16_A10_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-4-6-RND2362_0 |
| Workunit | 31573013 |
| Created | 20 Apr 2026, 15:17:36 UTC |
| Sent | 20 Apr 2026, 15:17:46 UTC |
| Report deadline | 25 Apr 2026, 15:17:46 UTC |
| Received | 21 Apr 2026, 15:45:05 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650752 |
| Run time | 5 hours 43 min 25 sec |
| CPU time | 5 hours 43 min 25 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 20,320.37 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 721.59 MB |
| Peak swap size | 7.02 GB |
| Peak disk usage | 3.15 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:19:18 (2308): wrapper (7.9.26016): starting
17:19:18 (2308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A10_0.pdb
QB_A16_A10_0.xml
QB_A16_A10.inpcrd
QB_A16_A10_input.yaml
QB_A16_A10.pdb
QB_A16_A10.prmtop
QB_A16_A10_sys.xml
run.bat
run.sh
17:19:21 (2308): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:19:21 (2308): 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.
12:13:17 (22008): wrapper (7.9.26016): starting
12:13:17 (22008): 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
17:44:33 (22008): C:/Windows/system32/cmd.exe exited; CPU time 20605.625000
17:44:33 (22008): 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: 286103464 bytes.
Dumping objects ->
{1595} normal block at 0x00000239CD214CD0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1584} normal block at 0x00000239CD214FE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1573} normal block at 0x00000239CD215130, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1562} normal block at 0x00000239CD214D40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1551} normal block at 0x00000239CD214DB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1520} normal block at 0x00000239CD1FFD70, 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) : {1507} normal block at 0x00000239CD215690, 8 bytes long.
Data: < l 9 > 00 00 6C CD 39 02 00 00
{301} normal block at 0x00000239CD215B90, 8 bytes long.
Data: < C! 9 > D0 43 21 CD 39 02 00 00
{292} normal block at 0x00000239CD201A60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x00000239CD2160E0, 16 bytes long.
Data: <(i! 9 > 28 69 21 CD 39 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000239CD216400, 16 bytes long.
Data: < i! 9 > 00 69 21 CD 39 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000239CD210A00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x00000239CD215640, 16 bytes long.
Data: < h! 9 > D8 68 21 CD 39 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000239CD216590, 16 bytes long.
Data: < h! 9 > B0 68 21 CD 39 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000239CD216090, 16 bytes long.
Data: < h! 9 > 88 68 21 CD 39 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000239CD2157D0, 16 bytes long.
Data: <`h! 9 > 60 68 21 CD 39 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000239CD214F70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x00000239CD215F00, 16 bytes long.
Data: <h 9 > 68 F1 1F CD 39 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000239CD211600, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x00000239CD215B40, 16 bytes long.
Data: <@ 9 > 40 F1 1F CD 39 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000239CD215870, 16 bytes long.
Data: < 9 > 18 F1 1F CD 39 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000239CD216540, 16 bytes long.
Data: < 9 > F0 F0 1F CD 39 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000239CD215A00, 16 bytes long.
Data: < 9 > C8 F0 1F CD 39 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000239CD2164F0, 16 bytes long.
Data: < 9 > A0 F0 1F CD 39 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000239CD215EB0, 16 bytes long.
Data: <x 9 > 78 F0 1F CD 39 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000239CD210C40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x00000239CD215A50, 16 bytes long.
Data: <P 9 > 50 F0 1F CD 39 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000239CD1FF050, 320 bytes long.
Data: <PZ! 9 @ ! 9 > 50 5A 21 CD 39 02 00 00 40 0C 21 CD 39 02 00 00
{271} normal block at 0x00000239CD2156E0, 16 bytes long.
Data: <@h! 9 > 40 68 21 CD 39 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000239CD215BE0, 16 bytes long.
Data: < h! 9 > 18 68 21 CD 39 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000239CD2115A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x00000239CD216040, 16 bytes long.
Data: < g! 9 > F0 67 21 CD 39 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000239CD2117E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x00000239CD215AA0, 16 bytes long.
Data: <8g! 9 > 38 67 21 CD 39 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000239CD215FA0, 16 bytes long.
Data: < g! 9 > 10 67 21 CD 39 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000239CD215D20, 16 bytes long.
Data: < f! 9 > E8 66 21 CD 39 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000239CD2163B0, 16 bytes long.
Data: < f! 9 > C0 66 21 CD 39 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000239CD215E60, 16 bytes long.
Data: < f! 9 > 98 66 21 CD 39 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000239CD215CD0, 16 bytes long.
Data: <pf! 9 > 70 66 21 CD 39 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000239CD215730, 16 bytes long.
Data: < K! 9 > 10 4B 21 CD 39 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000239CD214B10, 40 bytes long.
Data: <0W! 9 p 9 > 30 57 21 CD 39 02 00 00 70 FD 1F CD 39 02 00 00
{257} normal block at 0x00000239CD2162C0, 16 bytes long.
Data: <Pf! 9 > 50 66 21 CD 39 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000239CD215E10, 16 bytes long.
Data: <(f! 9 > 28 66 21 CD 39 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000239CD210B80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x00000239CD215AF0, 16 bytes long.
Data: < f! 9 > 00 66 21 CD 39 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000239CD216600, 992 bytes long.
Data: < Z! 9 ! 9 > F0 5A 21 CD 39 02 00 00 80 0B 21 CD 39 02 00 00
{89} normal block at 0x00000239CD211780, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x00000239CD20D5A0, 16 bytes long.
Data: <P 9 > 50 ED 1F CD 39 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x00000239CD1FED50, 40 bytes long.
Data: < 9 ! 9 > A0 D5 20 CD 39 02 00 00 80 17 21 CD 39 02 00 00
{66} normal block at 0x00000239CD20D550, 16 bytes long.
Data: < h > 80 EA E0 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000239CD20D7D0, 16 bytes long.
Data: <@ h > 40 E9 E0 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000239CD20DA50, 16 bytes long.
Data: < W h > F8 57 DD 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000239CD20D410, 16 bytes long.
Data: < W h > D8 57 DD 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000239CD20DE60, 16 bytes long.
Data: <P h > 50 04 DD 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000239CD20DE10, 16 bytes long.
Data: <0 h > 30 04 DD 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000239CD20DD20, 16 bytes long.
Data: < h > E0 02 DD 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000239CD20D820, 16 bytes long.
Data: < h > 10 04 DD 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000239CD20D190, 16 bytes long.
Data: <p h > 70 04 DD 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000239CD20D230, 16 bytes long.
Data: < h > 18 C0 DB 68 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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