Task 38605871

Name	tnks2_A15_A17_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND9585_0
Workunit	31559688
Created	14 Apr 2026, 5:54:42 UTC
Sent	14 Apr 2026, 5:54:43 UTC
Report deadline	19 Apr 2026, 5:54:43 UTC
Received	15 Apr 2026, 7:50:37 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	651975
Run time	3 hours 50 min 1 sec
CPU time	3 hours 36 min 19 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	29,685.94 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	588.64 MB
Peak swap size	12.82 GB
Peak disk usage	2.97 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:12:29 (22236): wrapper (7.9.26016): starting
20:12:29 (22236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A17_0.pdb
QB_A15_A17_0.xml
QB_A15_A17.inpcrd
QB_A15_A17_input.yaml
QB_A15_A17.pdb
QB_A15_A17.prmtop
QB_A15_A17_sys.xml
run.bat
run.sh
20:12:30 (22236): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:12:30 (22236): 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:\Boinc\004\slots\1\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:\Boinc\004\slots\1\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) : {3835452} normal block at 0x000001DADF09D0B0, 8 bytes long.
 Data: <  T     > 00 00 54 DF DA 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x000001DADF0FDC50, 1080 bytes long.
 Data: <0               > 30 20 00 00 CD CD CD CD A0 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001DADF091530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:40:47 (21968): wrapper (7.9.26016): starting
08:40:47 (21968): 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:\Boinc\004\slots\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
09:43:33 (21968): C:/Windows/system32/cmd.exe exited; CPU time 3403.828125
09:43:34 (21968): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 44712 bytes.
Total allocations: 120687228 bytes.
Dumping objects ->
{1898} normal block at 0x000001C5D90276B0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{1887} normal block at 0x000001C5D90215F0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{1876} normal block at 0x000001C5D9020B10, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{1865} normal block at 0x000001C5D9021950, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{1854} normal block at 0x000001C5D90212F0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{1823} normal block at 0x000001C5D90275D0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{1812} normal block at 0x000001C5D900E4E0, 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) : {1809} normal block at 0x000001C5D9027880, 8 bytes long.
 Data: <        > 00 00 FA D8 C5 01 00 00 
{1034} normal block at 0x000001C5D900E410, 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 0x000001C5D9027BA0, 8 bytes long.
 Data: <        > F0 87 02 D9 C5 01 00 00 
{297} normal block at 0x000001C5D90119F0, 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 0x000001C5D9027A10, 16 bytes long.
 Data: <x               > 78 05 02 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C5D9027EC0, 16 bytes long.
 Data: <P               > 50 05 02 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C5D9021890, 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 0x000001C5D9027CE0, 16 bytes long.
 Data: <(               > 28 05 02 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C5D9028500, 16 bytes long.
 Data: <                > 00 05 02 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C5D9027E20, 16 bytes long.
 Data: <                > D8 04 02 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C5D9027AB0, 16 bytes long.
 Data: <                > B0 04 02 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C5D90272C0, 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 0x000001C5D90279C0, 16 bytes long.
 Data: <h               > 68 EE 00 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C5D90216B0, 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 0x000001C5D9027920, 16 bytes long.
 Data: <@               > 40 EE 00 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C5D9028280, 16 bytes long.
 Data: <                > 18 EE 00 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C5D9028140, 16 bytes long.
 Data: <                > F0 ED 00 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C5D9028050, 16 bytes long.
 Data: <                > C8 ED 00 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C5D9027A60, 16 bytes long.
 Data: <                > A0 ED 00 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C5D90281E0, 16 bytes long.
 Data: <x               > 78 ED 00 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C5D9020F90, 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 0x000001C5D9028780, 16 bytes long.
 Data: <P               > 50 ED 00 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C5D900ED50, 320 bytes long.
 Data: <                > 80 87 02 D9 C5 01 00 00 90 0F 02 D9 C5 01 00 00 
{276} normal block at 0x000001C5D90278D0, 16 bytes long.
 Data: <                > 90 04 02 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C5D9028410, 16 bytes long.
 Data: <h               > 68 04 02 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C5D9020C90, 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 0x000001C5D9028460, 16 bytes long.
 Data: <@               > 40 04 02 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C5D9020E70, 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 0x000001C5D9028730, 16 bytes long.
 Data: <                > 88 03 02 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C5D9028370, 16 bytes long.
 Data: <`               > 60 03 02 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C5D9027B50, 16 bytes long.
 Data: <8               > 38 03 02 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C5D90286E0, 16 bytes long.
 Data: <                > 10 03 02 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C5D90285F0, 16 bytes long.
 Data: <                > E8 02 02 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C5D9027B00, 16 bytes long.
 Data: <                > C0 02 02 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C5D9028640, 16 bytes long.
 Data: < p              > 20 70 02 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C5D9027020, 40 bytes long.
 Data: <@        u      > 40 86 02 D9 C5 01 00 00 D0 75 02 D9 C5 01 00 00 
{262} normal block at 0x000001C5D9027BF0, 16 bytes long.
 Data: <                > A0 02 02 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C5D9028690, 16 bytes long.
 Data: <x               > 78 02 02 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C5D9020C30, 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 0x000001C5D9027830, 16 bytes long.
 Data: <P               > 50 02 02 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C5D9020250, 992 bytes long.
 Data: <0x      0       > 30 78 02 D9 C5 01 00 00 30 0C 02 D9 C5 01 00 00 
{94} normal block at 0x000001C5D90217D0, 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 0x000001C5D901DB60, 16 bytes long.
 Data: <p               > 70 03 01 D9 C5 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001C5D9010370, 40 bytes long.
 Data: <`               > 60 DB 01 D9 C5 01 00 00 D0 17 02 D9 C5 01 00 00 
{71} normal block at 0x000001C5D901DAC0, 16 bytes long.
 Data: <                > 80 EA EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C5D901D110, 16 bytes long.
 Data: <@               > 40 E9 EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C5D901D700, 16 bytes long.
 Data: < W              > F8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C5D901D610, 16 bytes long.
 Data: < W              > D8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C5D901D3E0, 16 bytes long.
 Data: <P               > 50 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C5D901D840, 16 bytes long.
 Data: <0               > 30 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C5D901D2F0, 16 bytes long.
 Data: <                > E0 02 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C5D901DD40, 16 bytes long.
 Data: <                > 10 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C5D901D4D0, 16 bytes long.
 Data: <p               > 70 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C5D901D6B0, 16 bytes long.
 Data: <                > 18 C0 E7 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>