Task 38584238
| Name | HIF2A_A02_A11_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND4398_1 |
| Workunit | 31546619 |
| Created | 16 Dec 2025, 16:51:29 UTC |
| Sent | 16 Dec 2025, 16:51:37 UTC |
| Report deadline | 21 Dec 2025, 16:51:37 UTC |
| Received | 17 Dec 2025, 19:10:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 647912 |
| Run time | 11 hours 0 min 33 sec |
| CPU time | 10 hours 40 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 1,916.14 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 432.10 MB |
| Peak swap size | 3.38 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:54:07 (2980): wrapper (7.9.26016): starting
08:54:07 (2980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A11_0.pdb
QB_A02_A11_0.xml
QB_A02_A11_equil.pdb
QB_A02_A11.inpcrd
QB_A02_A11_input.yaml
QB_A02_A11_mdlambda.pdb
QB_A02_A11_min.pdb
QB_A02_A11_npt.pdb
QB_A02_A11.pdb
QB_A02_A11.prmtop
QB_A02_A11_sys.xml
QB_A02_A11_therm.pdb
run.bat
run.sh
08:54:08 (2980): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:54:08 (2980): 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\8\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\8\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) : {3835091} normal block at 0x000001C3020E6E30, 8 bytes long.
Data: < > 00 00 0C 02 C3 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000001C303BF0BF0, 1080 bytes long.
Data: < 4 > F4 34 00 00 CD CD CD CD D0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001C3020F00D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:00:01 (568): wrapper (7.9.26016): starting
20:00:01 (568): 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\8\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
22:59:03 (568): C:/Windows/system32/cmd.exe exited; CPU time 10437.234375
22:59:03 (568): 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: 159283080 bytes.
Dumping objects ->
{1532} normal block at 0x0000017727D1B9E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1521} normal block at 0x0000017727D1BDD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1510} normal block at 0x0000017727D1BE40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1499} normal block at 0x0000017727D1BD60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1488} normal block at 0x0000017727D1BA50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1457} normal block at 0x0000017727D061C0, 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) : {1444} normal block at 0x0000017727D21AD0, 8 bytes long.
Data: < 'w > 00 00 CE 27 77 01 00 00
{298} normal block at 0x0000017727D219E0, 8 bytes long.
Data: < - 'w > C0 2D D2 27 77 01 00 00
{289} normal block at 0x0000017727D05BD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x0000017727D21BC0, 16 bytes long.
Data: < , 'w > C8 2C D2 27 77 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000017727D21B70, 16 bytes long.
Data: < , 'w > A0 2C D2 27 77 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000017727D1D8C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x0000017727D21B20, 16 bytes long.
Data: <x, 'w > 78 2C D2 27 77 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000017727D21A30, 16 bytes long.
Data: <P, 'w > 50 2C D2 27 77 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000017727D22930, 16 bytes long.
Data: <(, 'w > 28 2C D2 27 77 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000017727D22890, 16 bytes long.
Data: < , 'w > 00 2C D2 27 77 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000017727D1BEB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x0000017727D227F0, 16 bytes long.
Data: <h 'w > 68 C9 D1 27 77 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000017727D1D860, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x0000017727D227A0, 16 bytes long.
Data: <@ 'w > 40 C9 D1 27 77 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000017727D22750, 16 bytes long.
Data: < 'w > 18 C9 D1 27 77 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000017727D22700, 16 bytes long.
Data: < 'w > F0 C8 D1 27 77 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000017727D22660, 16 bytes long.
Data: < 'w > C8 C8 D1 27 77 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000017727D22610, 16 bytes long.
Data: < 'w > A0 C8 D1 27 77 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000017727D225C0, 16 bytes long.
Data: <x 'w > 78 C8 D1 27 77 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000017727D1D680, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x0000017727D22840, 16 bytes long.
Data: <P 'w > 50 C8 D1 27 77 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000017727D1C850, 320 bytes long.
Data: <@( 'w 'w > 40 28 D2 27 77 01 00 00 80 D6 D1 27 77 01 00 00
{268} normal block at 0x0000017727D22570, 16 bytes long.
Data: < + 'w > E0 2B D2 27 77 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000017727D224D0, 16 bytes long.
Data: < + 'w > B8 2B D2 27 77 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000017727D1CE40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x0000017727D22110, 16 bytes long.
Data: < + 'w > 90 2B D2 27 77 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000017727D1CB40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x0000017727D22480, 16 bytes long.
Data: < * 'w > D8 2A D2 27 77 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000017727D228E0, 16 bytes long.
Data: < * 'w > B0 2A D2 27 77 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000017727D22340, 16 bytes long.
Data: < * 'w > 88 2A D2 27 77 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000017727D226B0, 16 bytes long.
Data: <`* 'w > 60 2A D2 27 77 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000017727D22020, 16 bytes long.
Data: <8* 'w > 38 2A D2 27 77 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000017727D21F80, 16 bytes long.
Data: < * 'w > 10 2A D2 27 77 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000017727D21A80, 16 bytes long.
Data: <0 'w > 30 BB D1 27 77 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000017727D1BB30, 40 bytes long.
Data: < 'w a 'w > 80 1A D2 27 77 01 00 00 C0 61 D0 27 77 01 00 00
{254} normal block at 0x0000017727D223E0, 16 bytes long.
Data: < ) 'w > F0 29 D2 27 77 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000017727D22520, 16 bytes long.
Data: < ) 'w > C8 29 D2 27 77 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000017727D1D320, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x0000017727D220C0, 16 bytes long.
Data: < ) 'w > A0 29 D2 27 77 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000017727D229A0, 992 bytes long.
Data: < 'w 'w > C0 20 D2 27 77 01 00 00 20 D3 D1 27 77 01 00 00
{86} normal block at 0x0000017727D1D4A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x0000017727D170E0, 16 bytes long.
Data: < 'w > F0 BC D1 27 77 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000017727D1BCF0, 40 bytes long.
Data: < p 'w 'w > E0 70 D1 27 77 01 00 00 A0 D4 D1 27 77 01 00 00
{63} normal block at 0x0000017727D16AF0, 16 bytes long.
Data: < > 80 EA CE F0 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000017727D16D20, 16 bytes long.
Data: <@ > 40 E9 CE F0 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000017727D17720, 16 bytes long.
Data: < W > F8 57 CB F0 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000017727D16C30, 16 bytes long.
Data: < W > D8 57 CB F0 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000017727D17220, 16 bytes long.
Data: <P > 50 04 CB F0 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000017727D16AA0, 16 bytes long.
Data: <0 > 30 04 CB F0 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000017727D177C0, 16 bytes long.
Data: < > E0 02 CB F0 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000017727D16CD0, 16 bytes long.
Data: < > 10 04 CB F0 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000017727D172C0, 16 bytes long.
Data: <p > 70 04 CB F0 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000017727D174F0, 16 bytes long.
Data: < > 18 C0 C9 F0 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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