Task 38581777
| Name | HIF2A_A17_A24_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND9971_0 |
| Workunit | 31546206 |
| Created | 12 Dec 2025, 14:54:15 UTC |
| Sent | 12 Dec 2025, 14:54:18 UTC |
| Report deadline | 17 Dec 2025, 14:54:18 UTC |
| Received | 12 Dec 2025, 18:17:58 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627914 |
| Run time | 2 hours 11 min 55 sec |
| CPU time | 2 hours 11 min 55 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 84,059.60 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 494.08 MB |
| Peak swap size | 12.80 GB |
| Peak disk usage | 3.73 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:17:26 (60736): wrapper (7.9.26016): starting
10:17:26 (60736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A24_0.pdb
QB_A17_A24_0.xml
QB_A17_A24_equil.pdb
QB_A17_A24.inpcrd
QB_A17_A24_input.yaml
QB_A17_A24_mdlambda.pdb
QB_A17_A24_min.pdb
QB_A17_A24_npt.pdb
QB_A17_A24.pdb
QB_A17_A24.prmtop
QB_A17_A24_sys.xml
QB_A17_A24_therm.pdb
run.bat
run.sh
10:17:27 (60736): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:17:27 (60736): 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) : {3835508} normal block at 0x0000014672D2D760, 8 bytes long.
Data: < sF > 00 00 20 73 46 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x0000014672D1D9A0, 1080 bytes long.
Data: < > E8 08 01 00 CD CD CD CD C4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000014672D21010, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:03:15 (25048): wrapper (7.9.26016): starting
12:03:15 (25048): 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\0\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
13:17:12 (25048): C:/Windows/system32/cmd.exe exited; CPU time 4447.000000
13:17:12 (25048): 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: 122884452 bytes.
Dumping objects ->
{1932} normal block at 0x000001B9A1257140, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1921} normal block at 0x000001B9A12570D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1910} normal block at 0x000001B9A1256D50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1899} normal block at 0x000001B9A1257220, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1888} normal block at 0x000001B9A1256F10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1857} normal block at 0x000001B9A12410E0, 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) : {1844} normal block at 0x000001B9A12577C0, 8 bytes long.
Data: < " > 00 00 22 A1 B9 01 00 00
{307} normal block at 0x000001B9A1258030, 8 bytes long.
Data: < % > D0 88 25 A1 B9 01 00 00
{298} normal block at 0x000001B9A1243A20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001B9A1258300, 16 bytes long.
Data: < % > D8 87 25 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B9A1258260, 16 bytes long.
Data: < % > B0 87 25 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B9A12533A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001B9A1258210, 16 bytes long.
Data: < % > 88 87 25 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B9A12576D0, 16 bytes long.
Data: <` % > 60 87 25 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B9A12581C0, 16 bytes long.
Data: <8 % > 38 87 25 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B9A1257680, 16 bytes long.
Data: < % > 10 87 25 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B9A1256DC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001B9A1257810, 16 bytes long.
Data: <x%$ > 78 25 24 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B9A12532E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001B9A1258170, 16 bytes long.
Data: <P%$ > 50 25 24 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B9A12575E0, 16 bytes long.
Data: <(%$ > 28 25 24 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B9A1258120, 16 bytes long.
Data: < %$ > 00 25 24 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B9A1258080, 16 bytes long.
Data: < $$ > D8 24 24 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B9A1257F40, 16 bytes long.
Data: < $$ > B0 24 24 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B9A1257EF0, 16 bytes long.
Data: < $$ > 88 24 24 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B9A1252D40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001B9A1257630, 16 bytes long.
Data: <`$$ > 60 24 24 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B9A1242460, 320 bytes long.
Data: <0v% @-% > 30 76 25 A1 B9 01 00 00 40 2D 25 A1 B9 01 00 00
{277} normal block at 0x000001B9A12582B0, 16 bytes long.
Data: < % > F0 86 25 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B9A1257590, 16 bytes long.
Data: < % > C8 86 25 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B9A1253880, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001B9A1258350, 16 bytes long.
Data: < % > A0 86 25 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B9A12530A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001B9A1257EA0, 16 bytes long.
Data: < % > E8 85 25 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B9A1257E00, 16 bytes long.
Data: < % > C0 85 25 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B9A1257540, 16 bytes long.
Data: < % > 98 85 25 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B9A12574F0, 16 bytes long.
Data: <p % > 70 85 25 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B9A1257DB0, 16 bytes long.
Data: <H % > 48 85 25 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B9A1257C70, 16 bytes long.
Data: < % > 20 85 25 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B9A1257F90, 16 bytes long.
Data: < l% > E0 6C 25 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B9A1256CE0, 40 bytes long.
Data: < % $ > 90 7F 25 A1 B9 01 00 00 E0 10 24 A1 B9 01 00 00
{263} normal block at 0x000001B9A1257B30, 16 bytes long.
Data: < % > 00 85 25 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B9A1257FE0, 16 bytes long.
Data: < % > D8 84 25 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B9A1253B20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001B9A12578B0, 16 bytes long.
Data: < % > B0 84 25 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B9A12584B0, 992 bytes long.
Data: < x% ;% > B0 78 25 A1 B9 01 00 00 20 3B 25 A1 B9 01 00 00
{95} normal block at 0x000001B9A1253BE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001B9A124FBB0, 16 bytes long.
Data: <0 $ > 30 03 24 A1 B9 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001B9A1240330, 40 bytes long.
Data: < $ ;% > B0 FB 24 A1 B9 01 00 00 E0 3B 25 A1 B9 01 00 00
{72} normal block at 0x000001B9A124F890, 16 bytes long.
Data: < l > 80 EA D2 6C F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B9A124F7F0, 16 bytes long.
Data: <@ l > 40 E9 D2 6C F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B9A124FDE0, 16 bytes long.
Data: < W l > F8 57 CF 6C F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B9A124F020, 16 bytes long.
Data: < W l > D8 57 CF 6C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B9A124FC50, 16 bytes long.
Data: <P l > 50 04 CF 6C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B9A124FD90, 16 bytes long.
Data: <0 l > 30 04 CF 6C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B9A124FB10, 16 bytes long.
Data: < l > E0 02 CF 6C F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B9A124FD40, 16 bytes long.
Data: < l > 10 04 CF 6C F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B9A124F2F0, 16 bytes long.
Data: <p l > 70 04 CF 6C F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B9A124F840, 16 bytes long.
Data: < l > 18 C0 CD 6C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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