Task 38620002
| Name | hif2a_2_A11_A37_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND2877_0 |
| Workunit | 31571287 |
| Created | 19 Apr 2026, 4:10:20 UTC |
| Sent | 19 Apr 2026, 4:10:25 UTC |
| Report deadline | 24 Apr 2026, 4:10:25 UTC |
| Received | 19 Apr 2026, 8:51:52 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 625832 |
| Run time | 3 hours 47 min 38 sec |
| CPU time | 3 hours 26 min 32 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,076.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 456.67 MB |
| Peak swap size | 4.93 GB |
| Peak disk usage | 3.73 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:21:17 (10752): wrapper (7.9.26016): starting
06:21:17 (10752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A37_0.pdb
QB_A11_A37_0.xml
QB_A11_A37.inpcrd
QB_A11_A37_input.yaml
QB_A11_A37.pdb
QB_A11_A37.prmtop
QB_A11_A37_sys.xml
run.bat
run.sh
06:21:18 (10752): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:21:18 (10752): 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 'D:\BoincmData\slots\2\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 'D:\BoincmData\slots\2\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) : {3835376} normal block at 0x000001BF7C44E150, 8 bytes long.
Data: < {| > 00 00 7B 7C BF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001BF7C43DAD0, 1080 bytes long.
Data: < N < > C4 4E 00 00 CD CD CD CD 3C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001BF7C441A00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:58:09 (20224): wrapper (7.9.26016): starting
08:58:09 (20224): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "D:\BoincmData\slots\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
10:51:20 (20224): C:/Windows/system32/cmd.exe exited; CPU time 6216.312500
10:51:20 (20224): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 97664749 bytes.
Dumping objects ->
{1809} normal block at 0x0000017F5D404F60, 48 bytes long.
Data: <PATH=D:\BoincmDa> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61
{1798} normal block at 0x0000017F5D3FFAC0, 32 bytes long.
Data: <HOME=D:\BoincmDa> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61
{1787} normal block at 0x0000017F5D4003C0, 32 bytes long.
Data: <TMP=D:\BoincmDat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61 74
{1776} normal block at 0x0000017F5D400720, 32 bytes long.
Data: <TEMP=D:\BoincmDa> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61
{1765} normal block at 0x0000017F5D3FFA60, 32 bytes long.
Data: <TMPDIR=D:\Boincm> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 6D
{1734} normal block at 0x0000017F5D404E80, 48 bytes long.
Data: <PATH=D:\BoincmDa> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61
..\api\boinc_api.cpp(309) : {1721} normal block at 0x0000017F5D405C40, 8 bytes long.
Data: < =] > 00 00 3D 5D 7F 01 00 00
{306} normal block at 0x0000017F5D406500, 8 bytes long.
Data: < l@] > B0 6C 40 5D 7F 01 00 00
{297} normal block at 0x0000017F5D3F1F30, 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 0x0000017F5D405DD0, 16 bytes long.
Data: < k@] > B8 6B 40 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000017F5D405FB0, 16 bytes long.
Data: < k@] > 90 6B 40 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000017F5D400420, 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 0x0000017F5D406780, 16 bytes long.
Data: <hk@] > 68 6B 40 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000017F5D405F60, 16 bytes long.
Data: <@k@] > 40 6B 40 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000017F5D406410, 16 bytes long.
Data: < k@] > 18 6B 40 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000017F5D405920, 16 bytes long.
Data: < j@] > F0 6A 40 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000017F5D405270, 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 0x0000017F5D406050, 16 bytes long.
Data: <h >] > 68 B8 3E 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000017F5D400540, 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 0x0000017F5D4066E0, 16 bytes long.
Data: <@ >] > 40 B8 3E 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000017F5D405F10, 16 bytes long.
Data: < >] > 18 B8 3E 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000017F5D4063C0, 16 bytes long.
Data: < >] > F0 B7 3E 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000017F5D406320, 16 bytes long.
Data: < >] > C8 B7 3E 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000017F5D406370, 16 bytes long.
Data: < >] > A0 B7 3E 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000017F5D405EC0, 16 bytes long.
Data: <x >] > 78 B7 3E 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000017F5D3FFE20, 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 0x0000017F5D4064B0, 16 bytes long.
Data: <P >] > 50 B7 3E 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000017F5D3EB750, 320 bytes long.
Data: < d@] ?] > B0 64 40 5D 7F 01 00 00 20 FE 3F 5D 7F 01 00 00
{276} normal block at 0x0000017F5D406460, 16 bytes long.
Data: < j@] > D0 6A 40 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000017F5D406190, 16 bytes long.
Data: < j@] > A8 6A 40 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000017F5D3FFD00, 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 0x0000017F5D4065A0, 16 bytes long.
Data: < j@] > 80 6A 40 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000017F5D3FFF40, 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 0x0000017F5D405D30, 16 bytes long.
Data: < i@] > C8 69 40 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000017F5D4060A0, 16 bytes long.
Data: < i@] > A0 69 40 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000017F5D405C90, 16 bytes long.
Data: <xi@] > 78 69 40 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000017F5D405BF0, 16 bytes long.
Data: <Pi@] > 50 69 40 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000017F5D406550, 16 bytes long.
Data: <(i@] > 28 69 40 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000017F5D4060F0, 16 bytes long.
Data: < i@] > 00 69 40 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000017F5D405B00, 16 bytes long.
Data: < N@] > F0 4E 40 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000017F5D404EF0, 40 bytes long.
Data: < [@] N@] > 00 5B 40 5D 7F 01 00 00 80 4E 40 5D 7F 01 00 00
{262} normal block at 0x0000017F5D4067D0, 16 bytes long.
Data: < h@] > E0 68 40 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000017F5D406000, 16 bytes long.
Data: < h@] > B8 68 40 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000017F5D400240, 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 0x0000017F5D405D80, 16 bytes long.
Data: < h@] > 90 68 40 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000017F5D406890, 992 bytes long.
Data: < ]@] @ @] > 80 5D 40 5D 7F 01 00 00 40 02 40 5D 7F 01 00 00
{94} normal block at 0x0000017F5D3FFCA0, 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 0x0000017F5D3FE310, 16 bytes long.
Data: <` >] > 60 E7 3E 5D 7F 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000017F5D3EE760, 40 bytes long.
Data: < ?] ?] > 10 E3 3F 5D 7F 01 00 00 A0 FC 3F 5D 7F 01 00 00
{71} normal block at 0x0000017F5D3FE040, 16 bytes long.
Data: < o2 > 80 EA 6F 32 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000017F5D3FDFF0, 16 bytes long.
Data: <@ o2 > 40 E9 6F 32 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000017F5D3FDF00, 16 bytes long.
Data: < Wl2 > F8 57 6C 32 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000017F5D3FD820, 16 bytes long.
Data: < Wl2 > D8 57 6C 32 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000017F5D3FDB40, 16 bytes long.
Data: <P l2 > 50 04 6C 32 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000017F5D3FDA50, 16 bytes long.
Data: <0 l2 > 30 04 6C 32 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000017F5D3FE270, 16 bytes long.
Data: < l2 > E0 02 6C 32 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000017F5D3FE220, 16 bytes long.
Data: < l2 > 10 04 6C 32 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000017F5D3FDF50, 16 bytes long.
Data: <p l2 > 70 04 6C 32 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000017F5D3FE450, 16 bytes long.
Data: < j2 > 18 C0 6A 32 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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