Task 38582252
| Name | HIF2A_A21_A06_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND9722_0 |
| Workunit | 31546589 |
| Created | 13 Dec 2025, 0:14:17 UTC |
| Sent | 13 Dec 2025, 0:14:28 UTC |
| Report deadline | 18 Dec 2025, 0:14:28 UTC |
| Received | 13 Dec 2025, 3:41:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 644950 |
| Run time | 3 hours 14 min 15 sec |
| CPU time | 3 hours 14 min 15 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,308.20 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 468.04 MB |
| Peak swap size | 6.48 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:20:05 (40156): wrapper (7.9.26016): starting
18:20:05 (40156): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06_equil.pdb
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06_mdlambda.pdb
QB_A21_A06_min.pdb
QB_A21_A06_npt.pdb
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
QB_A21_A06_therm.pdb
run.bat
run.sh
18:20:06 (40156): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:20:06 (40156): 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\1\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\1\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835126} normal block at 0x00000249FFB3DAE0, 8 bytes long.
Data: < q I > 00 00 71 81 49 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x00000249FFB2DA50, 1080 bytes long.
Data: <H > 48 9B 00 00 CD CD CD CD 04 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000249FFB30BC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:28:46 (35508): wrapper (7.9.26016): starting
21:28:46 (35508): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
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
21:40:45 (35508): C:/Windows/system32/cmd.exe exited; CPU time 668.250000
21:40:45 (35508): 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: 14188560 bytes.
Dumping objects ->
{1556} normal block at 0x0000028C3D241D20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1545} normal block at 0x0000028C3D241EE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1534} normal block at 0x0000028C3D241E70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1523} normal block at 0x0000028C3D241E00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1512} normal block at 0x0000028C3D241AF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1481} normal block at 0x0000028C3D22F5F0, 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) : {1468} normal block at 0x0000028C3D2461C0, 8 bytes long.
Data: < ]= > 00 00 5D 3D 8C 02 00 00
{309} normal block at 0x0000028C3D246DA0, 8 bytes long.
Data: < s$= > 20 73 24 3D 8C 02 00 00
{300} normal block at 0x0000028C3D232A70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x0000028C3D2463A0, 16 bytes long.
Data: <(r$= > 28 72 24 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000028C3D246350, 16 bytes long.
Data: < r$= > 00 72 24 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000028C3D240720, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000028C3D246080, 16 bytes long.
Data: < q$= > D8 71 24 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000028C3D246300, 16 bytes long.
Data: < q$= > B0 71 24 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000028C3D2468A0, 16 bytes long.
Data: < q$= > 88 71 24 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000028C3D246030, 16 bytes long.
Data: <`q$= > 60 71 24 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000028C3D241CB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000028C3D246490, 16 bytes long.
Data: < #= > 88 0A 23 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000028C3D23FA00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000028C3D246B20, 16 bytes long.
Data: <` #= > 60 0A 23 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000028C3D246580, 16 bytes long.
Data: <8 #= > 38 0A 23 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000028C3D246C60, 16 bytes long.
Data: < #= > 10 0A 23 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000028C3D246AD0, 16 bytes long.
Data: < #= > E8 09 23 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000028C3D246C10, 16 bytes long.
Data: < #= > C0 09 23 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000028C3D246CB0, 16 bytes long.
Data: < #= > 98 09 23 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000028C3D23FC40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000028C3D2468F0, 16 bytes long.
Data: <p #= > 70 09 23 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000028C3D230970, 320 bytes long.
Data: < h$= @ #= > F0 68 24 3D 8C 02 00 00 40 FC 23 3D 8C 02 00 00
{279} normal block at 0x0000028C3D246A80, 16 bytes long.
Data: <@q$= > 40 71 24 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000028C3D246BC0, 16 bytes long.
Data: < q$= > 18 71 24 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000028C3D23FF40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000028C3D245F40, 16 bytes long.
Data: < p$= > F0 70 24 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000028C3D23FEE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000028C3D2462B0, 16 bytes long.
Data: <8p$= > 38 70 24 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000028C3D2469E0, 16 bytes long.
Data: < p$= > 10 70 24 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000028C3D245FE0, 16 bytes long.
Data: < o$= > E8 6F 24 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000028C3D245F90, 16 bytes long.
Data: < o$= > C0 6F 24 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000028C3D246D50, 16 bytes long.
Data: < o$= > 98 6F 24 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000028C3D246120, 16 bytes long.
Data: <po$= > 70 6F 24 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000028C3D2460D0, 16 bytes long.
Data: < $= > 80 1A 24 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000028C3D241A80, 40 bytes long.
Data: < `$= "= > D0 60 24 3D 8C 02 00 00 F0 F5 22 3D 8C 02 00 00
{265} normal block at 0x0000028C3D246620, 16 bytes long.
Data: <Po$= > 50 6F 24 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000028C3D246260, 16 bytes long.
Data: <(o$= > 28 6F 24 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000028C3D2402A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000028C3D246D00, 16 bytes long.
Data: < o$= > 00 6F 24 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000028C3D246F00, 992 bytes long.
Data: < m$= $= > 00 6D 24 3D 8C 02 00 00 A0 02 24 3D 8C 02 00 00
{97} normal block at 0x0000028C3D2400C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000028C3D23D5E0, 16 bytes long.
Data: <P $= > 50 1F 24 3D 8C 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000028C3D241F50, 40 bytes long.
Data: < #= $= > E0 D5 23 3D 8C 02 00 00 C0 00 24 3D 8C 02 00 00
{74} normal block at 0x0000028C3D23DBD0, 16 bytes long.
Data: < > 80 EA FE 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000028C3D23DA40, 16 bytes long.
Data: <@ > 40 E9 FE 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000028C3D23E4E0, 16 bytes long.
Data: < W > F8 57 FB 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000028C3D23DDB0, 16 bytes long.
Data: < W > D8 57 FB 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000028C3D23DB30, 16 bytes long.
Data: <P > 50 04 FB 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000028C3D23D770, 16 bytes long.
Data: <0 > 30 04 FB 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000028C3D23DC20, 16 bytes long.
Data: < > E0 02 FB 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000028C3D23DF40, 16 bytes long.
Data: < > 10 04 FB 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000028C3D23E120, 16 bytes long.
Data: <p > 70 04 FB 81 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000028C3D23D590, 16 bytes long.
Data: < > 18 C0 F9 81 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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