Task 38583018
| Name | HIF2A_A41_A08_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND2790_0 |
| Workunit | 31547228 |
| Created | 13 Dec 2025, 17:21:02 UTC |
| Sent | 13 Dec 2025, 17:21:07 UTC |
| Report deadline | 18 Dec 2025, 17:21:07 UTC |
| Received | 14 Dec 2025, 5:37:14 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648092 |
| Run time | 2 hours 30 min 29 sec |
| CPU time | 2 hours 21 min 59 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,706.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 481.18 MB |
| Peak swap size | 12.60 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:44:31 (6968): wrapper (7.9.26016): starting
20:44:31 (6968): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A08_0.pdb
QB_A41_A08_0.xml
QB_A41_A08_equil.pdb
QB_A41_A08.inpcrd
QB_A41_A08_input.yaml
QB_A41_A08_mdlambda.pdb
QB_A41_A08_min.pdb
QB_A41_A08_npt.pdb
QB_A41_A08.pdb
QB_A41_A08.prmtop
QB_A41_A08_sys.xml
QB_A41_A08_therm.pdb
run.bat
run.sh
20:44:33 (6968): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:44:33 (6968): 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\3\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\3\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
23:14:11 (6968): C:/Windows/system32/cmd.exe exited; CPU time 8519.859375
23:14:11 (6968): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 152674677 bytes.
Dumping objects ->
{3835566} normal block at 0x000001DCE2265260, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835555} normal block at 0x000001DCE22651F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835544} normal block at 0x000001DCE2264F50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835533} normal block at 0x000001DCE2264BD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835522} normal block at 0x000001DCE2265180, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835491} normal block at 0x000001DCE3EF7B10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835480} normal block at 0x000001DCE3EF0240, 235 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) : {3835477} normal block at 0x000001DCE225E7D0, 8 bytes long.
Data: < }âÜ > 00 00 7D E2 DC 01 00 00
{3834701} normal block at 0x000001DCE3EF03D0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000001DCE225E230, 8 bytes long.
Data: <0IøãÜ > 30 49 F8 E3 DC 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001DCE2251190, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DCE2251F40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001DCE2266360, 16 bytes long.
Data: < j&âÜ > 18 6A 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001DCE22661D0, 16 bytes long.
Data: <ði&âÜ > F0 69 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DCE2261AD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001DCE2265AF0, 16 bytes long.
Data: <Èi&âÜ > C8 69 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001DCE22665E0, 16 bytes long.
Data: < i&âÜ > A0 69 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DCE2265960, 16 bytes long.
Data: <xi&âÜ > 78 69 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DCE2265E60, 16 bytes long.
Data: <Pi&âÜ > 50 69 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DCE224C2A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001DCE2265CD0, 16 bytes long.
Data: <È &âÜ > C8 0E 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DCE2261F50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001DCE2266090, 16 bytes long.
Data: <  &âÜ > A0 0E 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DCE2265E10, 16 bytes long.
Data: <x &âÜ > 78 0E 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DCE2266040, 16 bytes long.
Data: <P &âÜ > 50 0E 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DCE22663B0, 16 bytes long.
Data: <( &âÜ > 28 0E 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DCE2266590, 16 bytes long.
Data: < &âÜ > 00 0E 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001DCE2265A00, 16 bytes long.
Data: <Ø &âÜ > D8 0D 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DCE2261E30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001DCE2266630, 16 bytes long.
Data: <° &âÜ > B0 0D 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DCE2260DB0, 320 bytes long.
Data: <0f&âÜ 0 &âÜ > 30 66 26 E2 DC 01 00 00 30 1E 26 E2 DC 01 00 00
{272} normal block at 0x000001DCE2265910, 16 bytes long.
Data: <0i&âÜ > 30 69 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001DCE2265DC0, 16 bytes long.
Data: < i&âÜ > 08 69 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DCE2261650, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001DCE2266680, 16 bytes long.
Data: <àh&âÜ > E0 68 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DCE2261710, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001DCE2265D20, 16 bytes long.
Data: <(h&âÜ > 28 68 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DCE2265C80, 16 bytes long.
Data: < h&âÜ > 00 68 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DCE2266270, 16 bytes long.
Data: <Øg&âÜ > D8 67 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DCE22658C0, 16 bytes long.
Data: <°g&âÜ > B0 67 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DCE2265D70, 16 bytes long.
Data: < g&âÜ > 88 67 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001DCE2265870, 16 bytes long.
Data: <`g&âÜ > 60 67 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001DCE2266310, 16 bytes long.
Data: < Ã$âÜ > 10 C3 24 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001DCE224C310, 40 bytes long.
Data: < c&âÜ {ïãÜ > 10 63 26 E2 DC 01 00 00 10 7B EF E3 DC 01 00 00
{258} normal block at 0x000001DCE2265FF0, 16 bytes long.
Data: <@g&âÜ > 40 67 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001DCE22659B0, 16 bytes long.
Data: < g&âÜ > 18 67 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001DCE2261D10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001DCE2265BE0, 16 bytes long.
Data: <ðf&âÜ > F0 66 26 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001DCE22666F0, 992 bytes long.
Data: <à[&âÜ &âÜ > E0 5B 26 E2 DC 01 00 00 10 1D 26 E2 DC 01 00 00
{90} normal block at 0x000001DCE2261950, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001DCE225DC90, 16 bytes long.
Data: <`Ø$âÜ > 60 D8 24 E2 DC 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001DCE224D860, 40 bytes long.
Data: < Ü%âÜ P &âÜ > 90 DC 25 E2 DC 01 00 00 50 19 26 E2 DC 01 00 00
{67} normal block at 0x000001DCE225E2D0, 16 bytes long.
Data: < ê}6÷ > 80 EA 7D 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DCE225E460, 16 bytes long.
Data: <@é}6÷ > 40 E9 7D 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DCE225E1E0, 16 bytes long.
Data: <øWz6÷ > F8 57 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DCE225DC40, 16 bytes long.
Data: <ØWz6÷ > D8 57 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DCE225DBF0, 16 bytes long.
Data: <P z6÷ > 50 04 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001DCE225E780, 16 bytes long.
Data: <0 z6÷ > 30 04 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001DCE225DBA0, 16 bytes long.
Data: <à z6÷ > E0 02 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001DCE225DE20, 16 bytes long.
Data: < z6÷ > 10 04 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001DCE225E870, 16 bytes long.
Data: <p z6÷ > 70 04 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001DCE225E000, 16 bytes long.
Data: < Àx6÷ > 18 C0 78 36 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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