Task 38640333
| Name | JNK1_RE_A14_A05_r0_3-QUICO_ATM_GAFF2_NAGL_JNK1_RE-4-6-RND0658_0 |
| Workunit | 31587718 |
| Created | 1 May 2026, 12:08:07 UTC |
| Sent | 1 May 2026, 12:08:11 UTC |
| Report deadline | 6 May 2026, 12:08:11 UTC |
| Received | 8 May 2026, 7:46:37 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650291 |
| Run time | 3 hours 23 min 36 sec |
| CPU time | 3 hours 13 min 23 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 42,170.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 748.29 MB |
| Peak swap size | 13.00 GB |
| Peak disk usage | 4.16 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:10:52 (9572): wrapper (7.9.26016): starting
14:10:52 (9572): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
14:10:53 (9572): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:10:53 (9572): 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) : {3835332} normal block at 0x0000018FD694D520, 8 bytes long.
Data: < > 00 00 91 D6 8F 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x0000018FD693D6F0, 1080 bytes long.
Data: <\ > 5C 0F 00 00 CD CD CD CD A4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000018FD6940FE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:09:38 (7388): wrapper (7.9.26016): starting
17:09:38 (7388): 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 "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
17:59:20 (7388): C:/Windows/system32/cmd.exe exited; CPU time 2828.109375
17:59:20 (7388): 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: 40648070 bytes.
Dumping objects ->
{1767} normal block at 0x000001B5BE474CE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1756} normal block at 0x000001B5BE4747A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1745} normal block at 0x000001B5BE474C70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1734} normal block at 0x000001B5BE474EA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1723} normal block at 0x000001B5BE474880, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1692} normal block at 0x000001B5BE45F270, 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) : {1679} normal block at 0x000001B5BE475C70, 8 bytes long.
Data: < D > 00 00 44 BE B5 01 00 00
{302} normal block at 0x000001B5BE475A40, 8 bytes long.
Data: < gG > 90 67 47 BE B5 01 00 00
{293} normal block at 0x000001B5BE4618F0, 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 0x000001B5BE475C20, 16 bytes long.
Data: < fG > 98 66 47 BE B5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B5BE476210, 16 bytes long.
Data: <pfG > 70 66 47 BE B5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B5BE4715A0, 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 0x000001B5BE4761C0, 16 bytes long.
Data: <HfG > 48 66 47 BE B5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B5BE476170, 16 bytes long.
Data: < fG > 20 66 47 BE B5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B5BE475810, 16 bytes long.
Data: < eG > F8 65 47 BE B5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B5BE475BD0, 16 bytes long.
Data: < eG > D0 65 47 BE B5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B5BE474C00, 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 0x000001B5BE475720, 16 bytes long.
Data: < F > 18 07 46 BE B5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B5BE470B80, 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 0x000001B5BE475E50, 16 bytes long.
Data: < F > F0 06 46 BE B5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B5BE476260, 16 bytes long.
Data: < F > C8 06 46 BE B5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B5BE4759F0, 16 bytes long.
Data: < F > A0 06 46 BE B5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B5BE475AE0, 16 bytes long.
Data: <x F > 78 06 46 BE B5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B5BE475B80, 16 bytes long.
Data: <P F > 50 06 46 BE B5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B5BE475F90, 16 bytes long.
Data: <( F > 28 06 46 BE B5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B5BE470C40, 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 0x000001B5BE476120, 16 bytes long.
Data: < F > 00 06 46 BE B5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B5BE460600, 320 bytes long.
Data: < aG @ G > 20 61 47 BE B5 01 00 00 40 0C 47 BE B5 01 00 00
{272} normal block at 0x000001B5BE476080, 16 bytes long.
Data: < eG > B0 65 47 BE B5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B5BE4754F0, 16 bytes long.
Data: < eG > 88 65 47 BE B5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B5BE4712A0, 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 0x000001B5BE4754A0, 16 bytes long.
Data: <`eG > 60 65 47 BE B5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B5BE470F40, 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 0x000001B5BE475F40, 16 bytes long.
Data: < dG > A8 64 47 BE B5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B5BE4756D0, 16 bytes long.
Data: < dG > 80 64 47 BE B5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B5BE4760D0, 16 bytes long.
Data: <XdG > 58 64 47 BE B5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B5BE475D60, 16 bytes long.
Data: <0dG > 30 64 47 BE B5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B5BE475900, 16 bytes long.
Data: < dG > 08 64 47 BE B5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B5BE475EA0, 16 bytes long.
Data: < cG > E0 63 47 BE B5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B5BE476030, 16 bytes long.
Data: < KG > 90 4B 47 BE B5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B5BE474B90, 40 bytes long.
Data: <0`G p E > 30 60 47 BE B5 01 00 00 70 F2 45 BE B5 01 00 00
{258} normal block at 0x000001B5BE475860, 16 bytes long.
Data: < cG > C0 63 47 BE B5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B5BE475EF0, 16 bytes long.
Data: < cG > 98 63 47 BE B5 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001B5BE470D60, 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 0x000001B5BE4757C0, 16 bytes long.
Data: <pcG > 70 63 47 BE B5 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001B5BE476370, 992 bytes long.
Data: < WG ` G > C0 57 47 BE B5 01 00 00 60 0D 47 BE B5 01 00 00
{90} normal block at 0x000001B5BE471600, 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 0x000001B5BE46D4D0, 16 bytes long.
Data: < G > 80 07 47 BE B5 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001B5BE470780, 40 bytes long.
Data: < F G > D0 D4 46 BE B5 01 00 00 00 16 47 BE B5 01 00 00
{67} normal block at 0x000001B5BE46D750, 16 bytes long.
Data: < s > 80 EA 73 DE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B5BE46D840, 16 bytes long.
Data: <@ s > 40 E9 73 DE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B5BE46D340, 16 bytes long.
Data: < Wp > F8 57 70 DE F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B5BE46D3E0, 16 bytes long.
Data: < Wp > D8 57 70 DE F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B5BE46DAC0, 16 bytes long.
Data: <P p > 50 04 70 DE F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B5BE46D890, 16 bytes long.
Data: <0 p > 30 04 70 DE F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B5BE46DED0, 16 bytes long.
Data: < p > E0 02 70 DE F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B5BE46DA70, 16 bytes long.
Data: < p > 10 04 70 DE F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B5BE46DCF0, 16 bytes long.
Data: <p p > 70 04 70 DE F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001B5BE46DD90, 16 bytes long.
Data: < n > 18 C0 6E DE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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