Task 38582441
| Name | HIF2A_A41_A19_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND1416_0 |
| Workunit | 31546754 |
| Created | 13 Dec 2025, 4:48:41 UTC |
| Sent | 13 Dec 2025, 4:48:46 UTC |
| Report deadline | 18 Dec 2025, 4:48:46 UTC |
| Received | 14 Dec 2025, 2:32:37 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646094 |
| Run time | 2 hours 58 min 45 sec |
| CPU time | 2 hours 51 min 57 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 20,314.60 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 444.98 MB |
| Peak swap size | 5.00 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:49:47 (31892): wrapper (7.9.26016): starting
05:49:47 (31892): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A19_0.pdb
QB_A41_A19_0.xml
QB_A41_A19_equil.pdb
QB_A41_A19.inpcrd
QB_A41_A19_input.yaml
QB_A41_A19_mdlambda.pdb
QB_A41_A19_min.pdb
QB_A41_A19_npt.pdb
QB_A41_A19.pdb
QB_A41_A19.prmtop
QB_A41_A19_sys.xml
QB_A41_A19_therm.pdb
run.bat
run.sh
05:49:48 (31892): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:49:48 (31892): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835527} normal block at 0x000001EBAB056C20, 8 bytes long.
Data: < > 00 00 03 AB EB 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x000001EBACB1E8E0, 1080 bytes long.
Data: < Z , > D4 5A 00 00 CD CD CD CD 2C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001EBAB0638E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
01:00:00 (1828): wrapper (7.9.26016): starting
01:00:00 (1828): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1868} normal block at 0x0000018D50773380, 8 bytes long.
Data: < rP > 00 00 72 50 8D 01 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000018D507740C0, 1080 bytes long.
Data: <d< \ > 64 3C 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00
Object dump complete.
01:41:58 (18564): wrapper (7.9.26016): starting
01:41:58 (18564): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
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
03:32:19 (18564): C:/Windows/system32/cmd.exe exited; CPU time 6350.562500
03:32:19 (18564): 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: 138873358 bytes.
Dumping objects ->
{1956} normal block at 0x00000186525CDAB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1945} normal block at 0x00000186525CD7A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1934} normal block at 0x00000186525CD650, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1923} normal block at 0x00000186525CD6C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1912} normal block at 0x00000186525CDA40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1881} normal block at 0x00000186525BBCC0, 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) : {1868} normal block at 0x00000186525D2E30, 8 bytes long.
Data: < ZR > 00 00 5A 52 86 01 00 00
{310} normal block at 0x00000186525D31A0, 8 bytes long.
Data: < @]R > C0 40 5D 52 86 01 00 00
{301} normal block at 0x00000186525B60E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x00000186525D2D40, 16 bytes long.
Data: < ?]R > C8 3F 5D 52 86 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000186525D3470, 16 bytes long.
Data: < ?]R > A0 3F 5D 52 86 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000186525CB9F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x00000186525D2C50, 16 bytes long.
Data: <x?]R > 78 3F 5D 52 86 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000186525D3420, 16 bytes long.
Data: <P?]R > 50 3F 5D 52 86 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000186525D2BB0, 16 bytes long.
Data: <(?]R > 28 3F 5D 52 86 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000186525D3380, 16 bytes long.
Data: < ?]R > 00 3F 5D 52 86 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000186525CD960, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x00000186525D2B10, 16 bytes long.
Data: <x`[R > 78 60 5B 52 86 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000186525CC110, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x00000186525D3100, 16 bytes long.
Data: <P`[R > 50 60 5B 52 86 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000186525D2A70, 16 bytes long.
Data: <(`[R > 28 60 5B 52 86 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000186525D3330, 16 bytes long.
Data: < `[R > 00 60 5B 52 86 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000186525D37E0, 16 bytes long.
Data: < _[R > D8 5F 5B 52 86 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000186525D3010, 16 bytes long.
Data: < _[R > B0 5F 5B 52 86 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000186525D2F70, 16 bytes long.
Data: < _[R > 88 5F 5B 52 86 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000186525CB990, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x00000186525D2DE0, 16 bytes long.
Data: <`_[R > 60 5F 5B 52 86 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000186525B5F60, 320 bytes long.
Data: < -]R \R > E0 2D 5D 52 86 01 00 00 90 B9 5C 52 86 01 00 00
{280} normal block at 0x00000186525D29D0, 16 bytes long.
Data: < >]R > E0 3E 5D 52 86 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000186525D2C00, 16 bytes long.
Data: < >]R > B8 3E 5D 52 86 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000186525CC770, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x00000186525D3790, 16 bytes long.
Data: < >]R > 90 3E 5D 52 86 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000186525CC350, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x00000186525D2A20, 16 bytes long.
Data: < =]R > D8 3D 5D 52 86 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000186525D2930, 16 bytes long.
Data: < =]R > B0 3D 5D 52 86 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000186525D2B60, 16 bytes long.
Data: < =]R > 88 3D 5D 52 86 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000186525D3740, 16 bytes long.
Data: <`=]R > 60 3D 5D 52 86 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000186525D30B0, 16 bytes long.
Data: <8=]R > 38 3D 5D 52 86 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000186525D2FC0, 16 bytes long.
Data: < =]R > 10 3D 5D 52 86 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000186525D36F0, 16 bytes long.
Data: <p \R > 70 DC 5C 52 86 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000186525CDC70, 40 bytes long.
Data: < 6]R [R > F0 36 5D 52 86 01 00 00 C0 BC 5B 52 86 01 00 00
{266} normal block at 0x00000186525D33D0, 16 bytes long.
Data: < <]R > F0 3C 5D 52 86 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000186525D3150, 16 bytes long.
Data: < <]R > C8 3C 5D 52 86 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000186525CC1D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x00000186525D3060, 16 bytes long.
Data: < <]R > A0 3C 5D 52 86 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000186525D3CA0, 992 bytes long.
Data: <`0]R \R > 60 30 5D 52 86 01 00 00 D0 C1 5C 52 86 01 00 00
{98} normal block at 0x00000186525CC050, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x00000186525C7050, 16 bytes long.
Data: <P \R > 50 DD 5C 52 86 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x00000186525CDD50, 40 bytes long.
Data: <Pp\R P \R > 50 70 5C 52 86 01 00 00 50 C0 5C 52 86 01 00 00
{75} normal block at 0x00000186525C7000, 16 bytes long.
Data: < E3 > 80 EA 45 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000186525C7A50, 16 bytes long.
Data: <@ E3 > 40 E9 45 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000186525C7730, 16 bytes long.
Data: < WB3 > F8 57 42 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000186525C7460, 16 bytes long.
Data: < WB3 > D8 57 42 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000186525C6E70, 16 bytes long.
Data: <P B3 > 50 04 42 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000186525C7410, 16 bytes long.
Data: <0 B3 > 30 04 42 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000186525C7370, 16 bytes long.
Data: < B3 > E0 02 42 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000186525C7190, 16 bytes long.
Data: < B3 > 10 04 42 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000186525C72D0, 16 bytes long.
Data: <p B3 > 70 04 42 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000186525C7640, 16 bytes long.
Data: < @3 > 18 C0 40 33 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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