Task 38581680
| Name | HIF2A_A01_A39_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND4458_0 |
| Workunit | 31546133 |
| Created | 12 Dec 2025, 12:51:21 UTC |
| Sent | 12 Dec 2025, 12:51:28 UTC |
| Report deadline | 17 Dec 2025, 12:51:28 UTC |
| Received | 12 Dec 2025, 16:38:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638103 |
| Run time | 2 hours 55 min 15 sec |
| CPU time | 2 hours 55 min 5 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,246.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 475.41 MB |
| Peak swap size | 6.61 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:52:36 (3892): wrapper (7.9.26016): starting
13:52:36 (3892): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A39_0.pdb
QB_A01_A39_0.xml
QB_A01_A39_equil.pdb
QB_A01_A39.inpcrd
QB_A01_A39_input.yaml
QB_A01_A39_mdlambda.pdb
QB_A01_A39_min.pdb
QB_A01_A39_npt.pdb
QB_A01_A39.pdb
QB_A01_A39.prmtop
QB_A01_A39_sys.xml
QB_A01_A39_therm.pdb
run.bat
run.sh
13:52:37 (3892): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:52:37 (3892): 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.
16:44:25 (16076): wrapper (7.9.26016): starting
16:44:25 (16076): 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
17:38:21 (16076): C:/Windows/system32/cmd.exe exited; CPU time 3267.218750
17:38:21 (16076): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 44051584 bytes.
Dumping objects ->
{1582} normal block at 0x00000147DB344D50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1571} normal block at 0x00000147DB344880, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1560} normal block at 0x00000147DB344A40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1549} normal block at 0x00000147DB344810, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1538} normal block at 0x00000147DB344C70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1507} normal block at 0x00000147DB331330, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1496} normal block at 0x00000147DB32DFD0, 102 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) : {1493} normal block at 0x00000147DB3461F0, 8 bytes long.
Data: < v G > 00 00 76 DB 47 01 00 00
{889} normal block at 0x00000147DB331280, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{305} normal block at 0x00000147DB346420, 8 bytes long.
Data: <Pi4 G > 50 69 34 DB 47 01 00 00
{296} normal block at 0x00000147DB330B40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000147DB345890, 16 bytes long.
Data: <Xh4 G > 58 68 34 DB 47 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000147DB345BB0, 16 bytes long.
Data: <0h4 G > 30 68 34 DB 47 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000147DB33FBF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x00000147DB345AC0, 16 bytes long.
Data: < h4 G > 08 68 34 DB 47 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000147DB3464C0, 16 bytes long.
Data: < g4 G > E0 67 34 DB 47 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000147DB346470, 16 bytes long.
Data: < g4 G > B8 67 34 DB 47 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000147DB345DE0, 16 bytes long.
Data: < g4 G > 90 67 34 DB 47 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000147DB344C00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000147DB3455C0, 16 bytes long.
Data: < 3 G > 08 16 33 DB 47 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000147DB33FB90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000147DB346380, 16 bytes long.
Data: < 3 G > E0 15 33 DB 47 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000147DB345700, 16 bytes long.
Data: < 3 G > B8 15 33 DB 47 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000147DB3462E0, 16 bytes long.
Data: < 3 G > 90 15 33 DB 47 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000147DB3461A0, 16 bytes long.
Data: <h 3 G > 68 15 33 DB 47 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000147DB346150, 16 bytes long.
Data: <@ 3 G > 40 15 33 DB 47 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000147DB345ED0, 16 bytes long.
Data: < 3 G > 18 15 33 DB 47 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000147DB33F470, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000147DB345D90, 16 bytes long.
Data: < 3 G > F0 14 33 DB 47 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000147DB3314F0, 320 bytes long.
Data: < ]4 G p 3 G > 90 5D 34 DB 47 01 00 00 70 F4 33 DB 47 01 00 00
{275} normal block at 0x00000147DB346330, 16 bytes long.
Data: <pg4 G > 70 67 34 DB 47 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000147DB346290, 16 bytes long.
Data: <Hg4 G > 48 67 34 DB 47 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000147DB33FD10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000147DB346100, 16 bytes long.
Data: < g4 G > 20 67 34 DB 47 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000147DB33FAD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x00000147DB3456B0, 16 bytes long.
Data: <hf4 G > 68 66 34 DB 47 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000147DB346010, 16 bytes long.
Data: <@f4 G > 40 66 34 DB 47 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000147DB3460B0, 16 bytes long.
Data: < f4 G > 18 66 34 DB 47 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000147DB3459D0, 16 bytes long.
Data: < e4 G > F0 65 34 DB 47 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000147DB345CF0, 16 bytes long.
Data: < e4 G > C8 65 34 DB 47 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000147DB345A20, 16 bytes long.
Data: < e4 G > A0 65 34 DB 47 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000147DB345C50, 16 bytes long.
Data: < J4 G > B0 4A 34 DB 47 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000147DB344AB0, 40 bytes long.
Data: <P\4 G 0 3 G > 50 5C 34 DB 47 01 00 00 30 13 33 DB 47 01 00 00
{261} normal block at 0x00000147DB345F70, 16 bytes long.
Data: < e4 G > 80 65 34 DB 47 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000147DB3463D0, 16 bytes long.
Data: <Xe4 G > 58 65 34 DB 47 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000147DB33FA70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000147DB345FC0, 16 bytes long.
Data: <0e4 G > 30 65 34 DB 47 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000147DB346530, 992 bytes long.
Data: < _4 G p 3 G > C0 5F 34 DB 47 01 00 00 70 FA 33 DB 47 01 00 00
{93} normal block at 0x00000147DB33FF50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000147DB33D650, 16 bytes long.
Data: <`I4 G > 60 49 34 DB 47 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000147DB344960, 40 bytes long.
Data: <P 3 G P 3 G > 50 D6 33 DB 47 01 00 00 50 FF 33 DB 47 01 00 00
{70} normal block at 0x00000147DB33DA10, 16 bytes long.
Data: < j > 80 EA 6A 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000147DB33DD80, 16 bytes long.
Data: <@ j > 40 E9 6A 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000147DB33D6F0, 16 bytes long.
Data: < Wg > F8 57 67 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000147DB33DC90, 16 bytes long.
Data: < Wg > D8 57 67 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000147DB33D740, 16 bytes long.
Data: <P g > 50 04 67 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000147DB33DBA0, 16 bytes long.
Data: <0 g > 30 04 67 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000147DB33D0B0, 16 bytes long.
Data: < g > E0 02 67 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000147DB33DB50, 16 bytes long.
Data: < g > 10 04 67 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000147DB33DEC0, 16 bytes long.
Data: <p g > 70 04 67 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000147DB33D560, 16 bytes long.
Data: < e > 18 C0 65 8F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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