Task 38582094
| Name | HIF2A_A24_A11_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND1271_0 |
| Workunit | 31546461 |
| Created | 12 Dec 2025, 20:54:23 UTC |
| Sent | 12 Dec 2025, 20:54:31 UTC |
| Report deadline | 17 Dec 2025, 20:54:31 UTC |
| Received | 13 Dec 2025, 0:13:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 593616 |
| Run time | 3 hours 9 min 14 sec |
| CPU time | 2 hours 56 min 15 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,505.87 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 466.58 MB |
| Peak swap size | 6.54 GB |
| Peak disk usage | 3.72 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:57:25 (24360): wrapper (7.9.26016): starting
05:57:25 (24360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A11_0.pdb
QB_A24_A11_0.xml
QB_A24_A11_equil.pdb
QB_A24_A11.inpcrd
QB_A24_A11_input.yaml
QB_A24_A11_mdlambda.pdb
QB_A24_A11_min.pdb
QB_A24_A11_npt.pdb
QB_A24_A11.pdb
QB_A24_A11.prmtop
QB_A24_A11_sys.xml
QB_A24_A11_therm.pdb
run.bat
run.sh
05:57:27 (24360): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:57:27 (24360): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
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WARNING: The script pyaml.exe is installed in 'D:\ProgramData\BOINC\slots\15\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 'D:\ProgramData\BOINC\slots\15\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.
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
09:13:09 (24360): C:/Windows/system32/cmd.exe exited; CPU time 10575.312500
09:13:09 (24360): 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: 210360445 bytes.
Dumping objects ->
{3835309} normal block at 0x0000025295540920, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835298} normal block at 0x0000025295541330, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835287} normal block at 0x0000025295540840, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835276} normal block at 0x0000025295540A70, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835265} normal block at 0x00000252955407D0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835234} normal block at 0x0000025295637730, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835221} normal block at 0x000002529376DBC0, 8 bytes long.
Data: < ¨ R > 00 00 A8 93 52 02 00 00
{3834057} normal block at 0x000002529376DE90, 8 bytes long.
Data: <PÛu R > 50 DB 75 93 52 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000252937619A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000025293762630, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000025293776C90, 16 bytes long.
Data: <hqw R > 68 71 77 93 52 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000025293776A60, 16 bytes long.
Data: <@qw R > 40 71 77 93 52 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002529376FB90, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000025293776290, 16 bytes long.
Data: < qw R > 18 71 77 93 52 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000025293776100, 16 bytes long.
Data: < pw R > F0 70 77 93 52 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000025293775F70, 16 bytes long.
Data: <Èpw R > C8 70 77 93 52 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000252937765B0, 16 bytes long.
Data: < pw R > A0 70 77 93 52 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000025293771DC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000025293776A10, 16 bytes long.
Data: < ¹u R > 08 B9 75 93 52 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000025293770790, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000252937767E0, 16 bytes long.
Data: < ¸u R > E0 B8 75 93 52 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000025293775F20, 16 bytes long.
Data: <¸¸u R > B8 B8 75 93 52 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000025293775E80, 16 bytes long.
Data: < ¸u R > 90 B8 75 93 52 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000025293776010, 16 bytes long.
Data: <h¸u R > 68 B8 75 93 52 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000252937760B0, 16 bytes long.
Data: <@¸u R > 40 B8 75 93 52 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000252937761F0, 16 bytes long.
Data: < ¸u R > 18 B8 75 93 52 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000025293770490, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000025293776060, 16 bytes long.
Data: < ·u R > F0 B7 75 93 52 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002529375B7F0, 320 bytes long.
Data: <``w R w R > 60 60 77 93 52 02 00 00 90 04 77 93 52 02 00 00
{276} normal block at 0x0000025293776420, 16 bytes long.
Data: < pw R > 80 70 77 93 52 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000025293776BF0, 16 bytes long.
Data: <Xpw R > 58 70 77 93 52 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002529376FCB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000252937766F0, 16 bytes long.
Data: <0pw R > 30 70 77 93 52 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000025293770010, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000025293776380, 16 bytes long.
Data: <xow R > 78 6F 77 93 52 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000252937763D0, 16 bytes long.
Data: <Pow R > 50 6F 77 93 52 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000025293776240, 16 bytes long.
Data: <(ow R > 28 6F 77 93 52 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000025293776D80, 16 bytes long.
Data: < ow R > 00 6F 77 93 52 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000025293776DD0, 16 bytes long.
Data: <Ønw R > D8 6E 77 93 52 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000025293776790, 16 bytes long.
Data: <°nw R > B0 6E 77 93 52 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000025293776470, 16 bytes long.
Data: <P w R > 50 1D 77 93 52 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000025293771D50, 40 bytes long.
Data: <pdw R 0wc R > 70 64 77 93 52 02 00 00 30 77 63 95 52 02 00 00
{262} normal block at 0x0000025293776D30, 16 bytes long.
Data: < nw R > 90 6E 77 93 52 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000025293776650, 16 bytes long.
Data: <hnw R > 68 6E 77 93 52 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002529376FFB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000025293776560, 16 bytes long.
Data: <@nw R > 40 6E 77 93 52 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000025293776E40, 992 bytes long.
Data: <`ew R ° v R > 60 65 77 93 52 02 00 00 B0 FF 76 93 52 02 00 00
{94} normal block at 0x000002529376FBF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000002529376D800, 16 bytes long.
Data: <p w R > 70 1C 77 93 52 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000025293771C70, 40 bytes long.
Data: < Øv R v R > 00 D8 76 93 52 02 00 00 F0 FB 76 93 52 02 00 00
{69} normal block at 0x000002529376DD50, 16 bytes long.
Data: < u > 80 EA 75 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002529376DB20, 16 bytes long.
Data: <@ u > 40 E9 75 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002529376DA30, 16 bytes long.
Data: < Wr > F8 57 72 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002529376D9E0, 16 bytes long.
Data: <ØWr > D8 57 72 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002529376E250, 16 bytes long.
Data: <P r > 50 04 72 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002529376D850, 16 bytes long.
Data: <0 r > 30 04 72 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002529376E480, 16 bytes long.
Data: < r > E0 02 72 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002529376DD00, 16 bytes long.
Data: < r > 10 04 72 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002529376DB70, 16 bytes long.
Data: <p r > 70 04 72 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002529376E1B0, 16 bytes long.
Data: < Àp > 18 C0 70 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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