Task 38608590
| Name | JNK1_A19_A14_r0_3-QUICO_ATM_GAFF2_NAGL_JNK1-1-6-RND1467_2 |
| Workunit | 31556248 |
| Created | 14 Apr 2026, 17:06:41 UTC |
| Sent | 14 Apr 2026, 17:06:49 UTC |
| Report deadline | 19 Apr 2026, 17:06:49 UTC |
| Received | 15 Apr 2026, 10:52:38 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 624241 |
| Run time | 4 hours 14 min 20 sec |
| CPU time | 4 hours 6 min 17 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 | 674.33 MB |
| Peak swap size | 8.39 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:58:20 (9704): wrapper (7.9.26016): starting
19:58:20 (9704): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A14_0.pdb
QB_A19_A14_0.xml
QB_A19_A14.inpcrd
QB_A19_A14_input.yaml
QB_A19_A14.pdb
QB_A19_A14.prmtop
QB_A19_A14_sys.xml
run.bat
run.sh
19:58:22 (9704): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:58:22 (9704): 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.
09:32:32 (12384): wrapper (7.9.26016): starting
09:32:32 (12384): 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
12:44:14 (12384): C:/Windows/system32/cmd.exe exited; CPU time 11196.796875
12:44:14 (12384): 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: 125564616 bytes.
Dumping objects ->
{1572} normal block at 0x0000024085646F20, 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 0x0000024085646BA0, 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 0x0000024085646F90, 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 0x000002408562C350, 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 0x0000024085629020, 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 0x000002408562C8A0, 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 0x000002408562E690, 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 0x0000024085644E30, 8 bytes long.
Data: < [ @ > 00 00 5B 85 40 02 00 00
{886} normal block at 0x000002408562DA10, 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 0x0000024085645240, 8 bytes long.
Data: <0_d @ > 30 5F 64 85 40 02 00 00
{295} normal block at 0x0000024085631E30, 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 0x0000024085644D90, 16 bytes long.
Data: <8^d @ > 38 5E 64 85 40 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000024085645650, 16 bytes long.
Data: < ^d @ > 10 5E 64 85 40 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000240856413D0, 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 0x0000024085645290, 16 bytes long.
Data: < ]d @ > E8 5D 64 85 40 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000024085645600, 16 bytes long.
Data: < ]d @ > C0 5D 64 85 40 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000024085645470, 16 bytes long.
Data: < ]d @ > 98 5D 64 85 40 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000024085644C50, 16 bytes long.
Data: <p]d @ > 70 5D 64 85 40 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000024085629090, 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 0x0000024085644A70, 16 bytes long.
Data: < b @ > E8 B6 62 85 40 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024085641190, 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 0x0000024085645150, 16 bytes long.
Data: < b @ > C0 B6 62 85 40 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000240856451A0, 16 bytes long.
Data: < b @ > 98 B6 62 85 40 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000024085645380, 16 bytes long.
Data: <p b @ > 70 B6 62 85 40 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000024085644C00, 16 bytes long.
Data: <H b @ > 48 B6 62 85 40 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024085644F70, 16 bytes long.
Data: < b @ > 20 B6 62 85 40 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024085644D40, 16 bytes long.
Data: < b @ > F8 B5 62 85 40 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024085640D70, 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 0x0000024085644CF0, 16 bytes long.
Data: < b @ > D0 B5 62 85 40 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002408562B5D0, 320 bytes long.
Data: < Ld @ p d @ > F0 4C 64 85 40 02 00 00 70 0D 64 85 40 02 00 00
{274} normal block at 0x0000024085644ED0, 16 bytes long.
Data: <P]d @ > 50 5D 64 85 40 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000240856452E0, 16 bytes long.
Data: <(]d @ > 28 5D 64 85 40 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000024085640B30, 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 0x0000024085644B60, 16 bytes long.
Data: < ]d @ > 00 5D 64 85 40 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024085640890, 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 0x00000240856451F0, 16 bytes long.
Data: <H\d @ > 48 5C 64 85 40 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000240856453D0, 16 bytes long.
Data: < \d @ > 20 5C 64 85 40 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000024085644FC0, 16 bytes long.
Data: < [d @ > F8 5B 64 85 40 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000240856447F0, 16 bytes long.
Data: < [d @ > D0 5B 64 85 40 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000024085644CA0, 16 bytes long.
Data: < [d @ > A8 5B 64 85 40 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000024085644750, 16 bytes long.
Data: < [d @ > 80 5B 64 85 40 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000240856450B0, 16 bytes long.
Data: <0 b @ > 30 C8 62 85 40 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002408562C830, 40 bytes long.
Data: < Pd @ b @ > B0 50 64 85 40 02 00 00 A0 C8 62 85 40 02 00 00
{260} normal block at 0x00000240856447A0, 16 bytes long.
Data: <`[d @ > 60 5B 64 85 40 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000024085644DE0, 16 bytes long.
Data: <8[d @ > 38 5B 64 85 40 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000024085640E30, 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 0x00000240856455B0, 16 bytes long.
Data: < [d @ > 10 5B 64 85 40 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000024085645B10, 992 bytes long.
Data: < Ud @ 0 d @ > B0 55 64 85 40 02 00 00 30 0E 64 85 40 02 00 00
{92} normal block at 0x00000240856415B0, 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 0x0000024085640450, 16 bytes long.
Data: < b @ > A0 D8 62 85 40 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002408562D8A0, 40 bytes long.
Data: <P d @ d @ > 50 04 64 85 40 02 00 00 B0 15 64 85 40 02 00 00
{69} normal block at 0x000002408563F8C0, 16 bytes long.
Data: < ] > 80 EA 9F 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000024085640680, 16 bytes long.
Data: <@ ] > 40 E9 9F 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002408563FA50, 16 bytes long.
Data: < W ] > F8 57 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000240856401D0, 16 bytes long.
Data: < W ] > D8 57 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024085640130, 16 bytes long.
Data: <P ] > 50 04 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024085640310, 16 bytes long.
Data: <0 ] > 30 04 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002408563FBE0, 16 bytes long.
Data: < ] > E0 02 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000024085640220, 16 bytes long.
Data: < ] > 10 04 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002408563F870, 16 bytes long.
Data: <p ] > 70 04 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000024085640770, 16 bytes long.
Data: < ] > 18 C0 9A 5D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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