Task 38622979
| Name | hif2a_2_A39_A14_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND7765_0 |
| Workunit | 31573662 |
| Created | 21 Apr 2026, 3:14:19 UTC |
| Sent | 21 Apr 2026, 3:14:23 UTC |
| Report deadline | 26 Apr 2026, 3:14:23 UTC |
| Received | 21 Apr 2026, 9:13:10 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 644444 |
| Run time | 4 hours 14 min 52 sec |
| CPU time | 4 hours 8 min 45 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,854.18 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 447.71 MB |
| Peak swap size | 4.95 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:15:56 (24424): wrapper (7.9.26016): starting
05:15:56 (24424): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A14_0.pdb
QB_A39_A14_0.xml
QB_A39_A14.inpcrd
QB_A39_A14_input.yaml
QB_A39_A14.pdb
QB_A39_A14.prmtop
QB_A39_A14_sys.xml
run.bat
run.sh
05:15:59 (24424): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:15:59 (24424): 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\6\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\6\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) : {3835208} normal block at 0x000002A7226D0C50, 8 bytes long.
Data: < " > 00 00 AC 22 A7 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833965} normal block at 0x000002A724362E50, 1080 bytes long.
Data: < ^ > B4 5E 00 00 CD CD CD CD C8 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002A7226BE890, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:03:17 (20848): wrapper (7.9.26016): starting
08:03:17 (20848): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1548} normal block at 0x0000020826800FC0, 8 bytes long.
Data: < {& > 00 00 7B 26 08 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000020826801A40, 1080 bytes long.
Data: < j > 88 6A 00 00 CD CD CD CD C4 01 00 00 00 00 00 00
Object dump complete.
08:20:06 (30584): wrapper (7.9.26016): starting
08:20:06 (30584): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
11:12:50 (30584): C:/Windows/system32/cmd.exe exited; CPU time 10220.750000
11:12:50 (30584): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 214094904 bytes.
Dumping objects ->
{1637} normal block at 0x00000242E9F938B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1626} normal block at 0x00000242E9F93A00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1615} normal block at 0x00000242E9F8A130, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1604} normal block at 0x00000242E9F8A750, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1593} normal block at 0x00000242E9F8A280, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1562} normal block at 0x00000242E9F7A830, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1551} normal block at 0x00000242E9F8FC10, 140 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) : {1548} normal block at 0x00000242E9F91A50, 8 bytes long.
Data: < B > 00 00 F2 E9 42 02 00 00
{921} normal block at 0x00000242E9F8F0B0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{306} normal block at 0x00000242E9F911E0, 8 bytes long.
Data: < B > 20 1F F9 E9 42 02 00 00
{297} normal block at 0x00000242E9F79170, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000242E9F91190, 16 bytes long.
Data: <8 B > 38 C8 F8 E9 42 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000242E9F91D70, 16 bytes long.
Data: < B > 10 C8 F8 E9 42 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000242E9F8CD40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x00000242E9F91460, 16 bytes long.
Data: < B > E8 C7 F8 E9 42 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000242E9F91280, 16 bytes long.
Data: < B > C0 C7 F8 E9 42 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000242E9F91140, 16 bytes long.
Data: < B > 98 C7 F8 E9 42 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000242E9F91D20, 16 bytes long.
Data: <p B > 70 C7 F8 E9 42 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000242E9F8A6E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000242E9F91CD0, 16 bytes long.
Data: < B > C8 A7 F7 E9 42 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000242E9F8CCE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000242E9F91000, 16 bytes long.
Data: < B > A0 A7 F7 E9 42 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000242E9F915F0, 16 bytes long.
Data: <x B > 78 A7 F7 E9 42 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000242E9F91230, 16 bytes long.
Data: <P B > 50 A7 F7 E9 42 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000242E9F91C80, 16 bytes long.
Data: <( B > 28 A7 F7 E9 42 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000242E9F90FB0, 16 bytes long.
Data: < B > 00 A7 F7 E9 42 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000242E9F918C0, 16 bytes long.
Data: < B > D8 A6 F7 E9 42 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000242E9F8D3A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000242E9F91410, 16 bytes long.
Data: < B > B0 A6 F7 E9 42 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000242E9F7A6B0, 320 bytes long.
Data: < B B > 10 14 F9 E9 42 02 00 00 A0 D3 F8 E9 42 02 00 00
{276} normal block at 0x00000242E9F917D0, 16 bytes long.
Data: <P B > 50 C7 F8 E9 42 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000242E9F91780, 16 bytes long.
Data: <( B > 28 C7 F8 E9 42 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000242E9F8D6A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000242E9F91E60, 16 bytes long.
Data: < B > 00 C7 F8 E9 42 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000242E9F8D2E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000242E9F916E0, 16 bytes long.
Data: <H B > 48 C6 F8 E9 42 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000242E9F91870, 16 bytes long.
Data: < B > 20 C6 F8 E9 42 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000242E9F919B0, 16 bytes long.
Data: < B > F8 C5 F8 E9 42 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000242E9F91A00, 16 bytes long.
Data: < B > D0 C5 F8 E9 42 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000242E9F91BE0, 16 bytes long.
Data: < B > A8 C5 F8 E9 42 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000242E9F91730, 16 bytes long.
Data: < B > 80 C5 F8 E9 42 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000242E9F91960, 16 bytes long.
Data: < B > 90 A5 F8 E9 42 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000242E9F8A590, 40 bytes long.
Data: <` B 0 B > 60 19 F9 E9 42 02 00 00 30 A8 F7 E9 42 02 00 00
{262} normal block at 0x00000242E9F913C0, 16 bytes long.
Data: <` B > 60 C5 F8 E9 42 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000242E9F91EB0, 16 bytes long.
Data: <8 B > 38 C5 F8 E9 42 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000242E9F8CE60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000242E9F910A0, 16 bytes long.
Data: < B > 10 C5 F8 E9 42 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000242E9F8C510, 992 bytes long.
Data: < B ` B > A0 10 F9 E9 42 02 00 00 60 CE F8 E9 42 02 00 00
{94} normal block at 0x00000242E9F8D7C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000242E9F7D0C0, 16 bytes long.
Data: < B > 20 A5 F8 E9 42 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000242E9F8A520, 40 bytes long.
Data: < B B > C0 D0 F7 E9 42 02 00 00 C0 D7 F8 E9 42 02 00 00
{71} normal block at 0x00000242E9F7D020, 16 bytes long.
Data: < A| > 80 EA 41 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000242E9F7C670, 16 bytes long.
Data: <@ A| > 40 E9 41 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000242E9F7CFD0, 16 bytes long.
Data: < W>| > F8 57 3E 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000242E9F7CD00, 16 bytes long.
Data: < W>| > D8 57 3E 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000242E9F7CCB0, 16 bytes long.
Data: <P >| > 50 04 3E 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000242E9F7CB70, 16 bytes long.
Data: <0 >| > 30 04 3E 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000242E9F7C490, 16 bytes long.
Data: < >| > E0 02 3E 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000242E9F7CB20, 16 bytes long.
Data: < >| > 10 04 3E 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000242E9F7CAD0, 16 bytes long.
Data: <p >| > 70 04 3E 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000242E9F7CA30, 16 bytes long.
Data: < <| > 18 C0 3C 7C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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