Task 38611213
| Name | tnks2_A27_A01_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND0137_0 |
| Workunit | 31563984 |
| Created | 15 Apr 2026, 17:15:14 UTC |
| Sent | 15 Apr 2026, 17:15:19 UTC |
| Report deadline | 20 Apr 2026, 17:15:19 UTC |
| Received | 16 Apr 2026, 7:52:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 624241 |
| Run time | 2 hours 46 min 22 sec |
| CPU time | 2 hours 36 min 39 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 | 515.68 MB |
| Peak swap size | 8.16 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:06:51 (11788): wrapper (7.9.26016): starting
21:06:51 (11788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A01_0.pdb
QB_A27_A01_0.xml
QB_A27_A01.inpcrd
QB_A27_A01_input.yaml
QB_A27_A01.pdb
QB_A27_A01.prmtop
QB_A27_A01_sys.xml
run.bat
run.sh
21:06:52 (11788): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:06:52 (11788): 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.
07:38:38 (7864): wrapper (7.9.26016): starting
07:38:38 (7864): 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
09:43:48 (7864): C:/Windows/system32/cmd.exe exited; CPU time 7107.125000
09:43:48 (7864): 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: 77225094 bytes.
Dumping objects ->
{1572} normal block at 0x0000022A1A1674B0, 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 0x0000022A1A167520, 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 0x0000022A1A167360, 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 0x0000022A1A14EAC0, 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 0x0000022A1A14BE80, 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 0x0000022A1A149090, 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 0x0000022A1A15F800, 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 0x0000022A1A164C50, 8 bytes long.
Data: < * > 00 00 11 1A 2A 02 00 00
{886} normal block at 0x0000022A1A14DA10, 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 0x0000022A1A1656A0, 8 bytes long.
Data: < b * > 20 62 16 1A 2A 02 00 00
{295} normal block at 0x0000022A1A151B10, 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 0x0000022A1A165420, 16 bytes long.
Data: <(a * > 28 61 16 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022A1A164A70, 16 bytes long.
Data: < a * > 00 61 16 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000022A1A1610F0, 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 0x0000022A1A1655B0, 16 bytes long.
Data: < ` * > D8 60 16 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022A1A165380, 16 bytes long.
Data: < ` * > B0 60 16 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022A1A165330, 16 bytes long.
Data: < ` * > 88 60 16 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022A1A164C00, 16 bytes long.
Data: <`` * > 60 60 16 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022A1A14BEF0, 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 0x0000022A1A1653D0, 16 bytes long.
Data: < * > E8 B6 14 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022A1A1617B0, 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 0x0000022A1A164E80, 16 bytes long.
Data: < * > C0 B6 14 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022A1A1657E0, 16 bytes long.
Data: < * > 98 B6 14 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022A1A165240, 16 bytes long.
Data: <p * > 70 B6 14 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022A1A164E30, 16 bytes long.
Data: <H * > 48 B6 14 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022A1A1650B0, 16 bytes long.
Data: < * > 20 B6 14 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022A1A165010, 16 bytes long.
Data: < * > F8 B5 14 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022A1A1615D0, 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 0x0000022A1A1654C0, 16 bytes long.
Data: < * > D0 B5 14 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022A1A14B5D0, 320 bytes long.
Data: < T * * > C0 54 16 1A 2A 02 00 00 D0 15 16 1A 2A 02 00 00
{274} normal block at 0x0000022A1A1651F0, 16 bytes long.
Data: <@` * > 40 60 16 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022A1A1651A0, 16 bytes long.
Data: < ` * > 18 60 16 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022A1A1612D0, 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 0x0000022A1A165150, 16 bytes long.
Data: < _ * > F0 5F 16 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022A1A160D90, 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 0x0000022A1A165100, 16 bytes long.
Data: <8_ * > 38 5F 16 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022A1A165650, 16 bytes long.
Data: < _ * > 10 5F 16 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022A1A165790, 16 bytes long.
Data: < ^ * > E8 5E 16 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022A1A165290, 16 bytes long.
Data: < ^ * > C0 5E 16 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022A1A164980, 16 bytes long.
Data: < ^ * > 98 5E 16 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022A1A164A20, 16 bytes long.
Data: <p^ * > 70 5E 16 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022A1A164CA0, 16 bytes long.
Data: < * > 20 90 14 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022A1A149020, 40 bytes long.
Data: < L * * > A0 4C 16 1A 2A 02 00 00 90 90 14 1A 2A 02 00 00
{260} normal block at 0x0000022A1A165600, 16 bytes long.
Data: <P^ * > 50 5E 16 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022A1A164B60, 16 bytes long.
Data: <(^ * > 28 5E 16 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022A1A160E50, 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 0x0000022A1A164890, 16 bytes long.
Data: < ^ * > 00 5E 16 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000022A1A165E00, 992 bytes long.
Data: < H * P * > 90 48 16 1A 2A 02 00 00 50 0E 16 1A 2A 02 00 00
{92} normal block at 0x0000022A1A1616F0, 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 0x0000022A1A15FC30, 16 bytes long.
Data: <0 * > 30 E3 14 1A 2A 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000022A1A14E330, 40 bytes long.
Data: <0 * * > 30 FC 15 1A 2A 02 00 00 F0 16 16 1A 2A 02 00 00
{69} normal block at 0x0000022A1A160270, 16 bytes long.
Data: < > 80 EA 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022A1A160810, 16 bytes long.
Data: <@ > 40 E9 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022A1A160860, 16 bytes long.
Data: < W} > F8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022A1A160720, 16 bytes long.
Data: < W} > D8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022A1A160040, 16 bytes long.
Data: <P } > 50 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022A1A15FDC0, 16 bytes long.
Data: <0 } > 30 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022A1A1605E0, 16 bytes long.
Data: < } > E0 02 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022A1A160680, 16 bytes long.
Data: < } > 10 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022A1A15F960, 16 bytes long.
Data: <p } > 70 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022A1A160400, 16 bytes long.
Data: < { > 18 C0 7B E1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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