Task 38627577
| Name | cdk8_A31_A26_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND6590_1 |
| Workunit | 31577452 |
| Created | 24 Apr 2026, 12:23:09 UTC |
| Sent | 24 Apr 2026, 12:23:23 UTC |
| Report deadline | 29 Apr 2026, 12:23:23 UTC |
| Received | 25 Apr 2026, 11:11:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650752 |
| Run time | 9 hours 6 min 23 sec |
| CPU time | 8 hours 46 min 30 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 | 876.03 MB |
| Peak swap size | 7.28 GB |
| Peak disk usage | 4.13 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:25:08 (17004): wrapper (7.9.26016): starting
14:25:08 (17004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A26_0.pdb
QB_A31_A26_0.xml
QB_A31_A26.inpcrd
QB_A31_A26_input.yaml
QB_A31_A26.pdb
QB_A31_A26.prmtop
QB_A31_A26_sys.xml
run.bat
run.sh
14:25:12 (17004): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:25:12 (17004): 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\16\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\16\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.
08:06:20 (18088): wrapper (7.9.26016): starting
08:06:20 (18088): 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\16\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
13:11:11 (18088): C:/Windows/system32/cmd.exe exited; CPU time 17821.250000
13:11:11 (18088): 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: 273035803 bytes.
Dumping objects ->
{1595} normal block at 0x00000206F4614BC0, 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 0x00000206F4614E60, 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 0x00000206F4615090, 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 0x00000206F4614CA0, 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 0x00000206F4615100, 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 0x00000206F45FFD60, 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 0x00000206F46164C0, 8 bytes long.
Data: < W > 00 00 57 F4 06 02 00 00
{301} normal block at 0x00000206F4616470, 8 bytes long.
Data: < Ca > A0 43 61 F4 06 02 00 00
{292} normal block at 0x00000206F4601C90, 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 0x00000206F4616380, 16 bytes long.
Data: < ha > F8 68 61 F4 06 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000206F4616150, 16 bytes long.
Data: < ha > D0 68 61 F4 06 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000206F4610C10, 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 0x00000206F4616100, 16 bytes long.
Data: < ha > A8 68 61 F4 06 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000206F4616330, 16 bytes long.
Data: < ha > 80 68 61 F4 06 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000206F4615840, 16 bytes long.
Data: <Xha > 58 68 61 F4 06 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000206F46160B0, 16 bytes long.
Data: <0ha > 30 68 61 F4 06 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000206F4614F40, 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 0x00000206F4616510, 16 bytes long.
Data: <X _ > 58 F1 5F F4 06 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000206F46110F0, 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 0x00000206F46157A0, 16 bytes long.
Data: <0 _ > 30 F1 5F F4 06 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000206F46157F0, 16 bytes long.
Data: < _ > 08 F1 5F F4 06 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000206F4615DE0, 16 bytes long.
Data: < _ > E0 F0 5F F4 06 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000206F4615890, 16 bytes long.
Data: < _ > B8 F0 5F F4 06 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000206F4615C00, 16 bytes long.
Data: < _ > 90 F0 5F F4 06 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000206F4615A70, 16 bytes long.
Data: <h _ > 68 F0 5F F4 06 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000206F4610D30, 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 0x00000206F4615CF0, 16 bytes long.
Data: <@ _ > 40 F0 5F F4 06 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000206F45FF040, 320 bytes long.
Data: < \a 0 a > F0 5C 61 F4 06 02 00 00 30 0D 61 F4 06 02 00 00
{271} normal block at 0x00000206F46162E0, 16 bytes long.
Data: < ha > 10 68 61 F4 06 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000206F4616060, 16 bytes long.
Data: < ga > E8 67 61 F4 06 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000206F4610BB0, 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 0x00000206F4615ED0, 16 bytes long.
Data: < ga > C0 67 61 F4 06 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000206F4611390, 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 0x00000206F46156B0, 16 bytes long.
Data: < ga > 08 67 61 F4 06 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000206F4615E80, 16 bytes long.
Data: < fa > E0 66 61 F4 06 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000206F4616290, 16 bytes long.
Data: < fa > B8 66 61 F4 06 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000206F4616560, 16 bytes long.
Data: < fa > 90 66 61 F4 06 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000206F4615700, 16 bytes long.
Data: <hfa > 68 66 61 F4 06 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000206F4615CA0, 16 bytes long.
Data: <@fa > 40 66 61 F4 06 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000206F4615930, 16 bytes long.
Data: < Pa > 20 50 61 F4 06 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000206F4615020, 40 bytes long.
Data: <0Ya ` _ > 30 59 61 F4 06 02 00 00 60 FD 5F F4 06 02 00 00
{257} normal block at 0x00000206F4615750, 16 bytes long.
Data: < fa > 20 66 61 F4 06 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000206F4615610, 16 bytes long.
Data: < ea > F8 65 61 F4 06 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000206F4611330, 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 0x00000206F4616240, 16 bytes long.
Data: < ea > D0 65 61 F4 06 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000206F46165D0, 992 bytes long.
Data: <@ba 0 a > 40 62 61 F4 06 02 00 00 30 13 61 F4 06 02 00 00
{89} normal block at 0x00000206F4610CD0, 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 0x00000206F460D2C0, 16 bytes long.
Data: <@ _ > 40 ED 5F F4 06 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x00000206F45FED40, 40 bytes long.
Data: < ` a > C0 D2 60 F4 06 02 00 00 D0 0C 61 F4 06 02 00 00
{66} normal block at 0x00000206F460D450, 16 bytes long.
Data: < ; > 80 EA 3B D4 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000206F460D6D0, 16 bytes long.
Data: <@ ; > 40 E9 3B D4 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000206F460DC20, 16 bytes long.
Data: < W8 > F8 57 38 D4 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000206F460DCC0, 16 bytes long.
Data: < W8 > D8 57 38 D4 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000206F460D680, 16 bytes long.
Data: <P 8 > 50 04 38 D4 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000206F460D540, 16 bytes long.
Data: <0 8 > 30 04 38 D4 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000206F460D8B0, 16 bytes long.
Data: < 8 > E0 02 38 D4 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000206F460D220, 16 bytes long.
Data: < 8 > 10 04 38 D4 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000206F460D1D0, 16 bytes long.
Data: <p 8 > 70 04 38 D4 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000206F460DEA0, 16 bytes long.
Data: < 6 > 18 C0 36 D4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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