Task 38610309

Name	MCL1_A06_A04_r0_5-QUICO_ATM_OpenFF_MCL1-5-6-RND7975_0
Workunit	31563235
Created	15 Apr 2026, 8:34:42 UTC
Sent	15 Apr 2026, 8:34:47 UTC
Report deadline	20 Apr 2026, 8:34:47 UTC
Received	16 Apr 2026, 7:49:35 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	651099
Run time	3 hours 1 min 37 sec
CPU time	2 hours 54 min 56 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	29,773.77 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	480.29 MB
Peak swap size	3.62 GB
Peak disk usage	2.91 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:57:33 (13760): wrapper (7.9.26016): starting
19:57:33 (13760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A04_0.pdb
QB_A06_A04_0.xml
QB_A06_A04.inpcrd
QB_A06_A04_input.yaml
QB_A06_A04.pdb
QB_A06_A04.prmtop
QB_A06_A04_sys.xml
run.bat
run.sh
19:57:34 (13760): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:57:34 (13760): 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\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 'C:\ProgramData\BOINC\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) : {3835381} normal block at 0x00000245F4B2DC60, 8 bytes long.
 Data: <  c E   > 00 00 63 F6 45 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x00000245F67A4490, 1080 bytes long.
 Data: <<!              > 3C 21 00 00 CD CD CD CD 8C 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000245F4B21420, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
06:47:29 (17732): wrapper (7.9.26016): starting
06:47:29 (17732): 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\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
09:49:05 (17732): C:/Windows/system32/cmd.exe exited; CPU time 10496.437500
09:49:05 (17732): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 166002934 bytes.
Dumping objects ->
{1813} normal block at 0x000002C60FE155F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1802} normal block at 0x000002C60FE152E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1791} normal block at 0x000002C60FE15270, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1780} normal block at 0x000002C60FE150B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1769} normal block at 0x000002C60FE15510, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1738} normal block at 0x000002C60FDFE890, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1727} normal block at 0x000002C60FE15D60, 102 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) : {1724} normal block at 0x000002C60FE16830, 8 bytes long.
 Data: <        > 00 00 1D 10 C6 02 00 00 
{1003} normal block at 0x000002C60FDFD7D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{308} normal block at 0x000002C60FE16290, 8 bytes long.
 Data: <`r      > 60 72 E1 0F C6 02 00 00 
{299} normal block at 0x000002C60FE02AE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002C60FE16CE0, 16 bytes long.
 Data: <hq              > 68 71 E1 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002C60FE161A0, 16 bytes long.
 Data: <@q              > 40 71 E1 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002C60FE109D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002C60FE16C40, 16 bytes long.
 Data: < q              > 18 71 E1 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C60FE16B00, 16 bytes long.
 Data: < p              > F0 70 E1 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C60FE16060, 16 bytes long.
 Data: < p              > C8 70 E1 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C60FE16AB0, 16 bytes long.
 Data: < p              > A0 70 E1 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C60FE15040, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002C60FE16510, 16 bytes long.
 Data: <                > C8 F7 DF 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C60FE102B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002C60FE167E0, 16 bytes long.
 Data: <                > A0 F7 DF 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C60FE166F0, 16 bytes long.
 Data: <x               > 78 F7 DF 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C60FE16880, 16 bytes long.
 Data: <P               > 50 F7 DF 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C60FE16BF0, 16 bytes long.
 Data: <(               > 28 F7 DF 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C60FE16380, 16 bytes long.
 Data: <                > 00 F7 DF 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C60FE166A0, 16 bytes long.
 Data: <                > D8 F6 DF 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C60FE103D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002C60FE16A60, 16 bytes long.
 Data: <                > B0 F6 DF 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C60FDFF6B0, 320 bytes long.
 Data: <`j              > 60 6A E1 0F C6 02 00 00 D0 03 E1 0F C6 02 00 00 
{278} normal block at 0x000002C60FE16790, 16 bytes long.
 Data: < p              > 80 70 E1 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C60FE15ED0, 16 bytes long.
 Data: <Xp              > 58 70 E1 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C60FE10010, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002C60FE16600, 16 bytes long.
 Data: <0p              > 30 70 E1 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C60FE105B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002C60FE16A10, 16 bytes long.
 Data: <xo              > 78 6F E1 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C60FE160B0, 16 bytes long.
 Data: <Po              > 50 6F E1 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C60FE16330, 16 bytes long.
 Data: <(o              > 28 6F E1 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C60FE16240, 16 bytes long.
 Data: < o              > 00 6F E1 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C60FE161F0, 16 bytes long.
 Data: < n              > D8 6E E1 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C60FE169C0, 16 bytes long.
 Data: < n              > B0 6E E1 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C60FE16C90, 16 bytes long.
 Data: <@W              > 40 57 E1 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C60FE15740, 40 bytes long.
 Data: < l              > 90 6C E1 0F C6 02 00 00 90 E8 DF 0F C6 02 00 00 
{264} normal block at 0x000002C60FE16920, 16 bytes long.
 Data: < n              > 90 6E E1 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C60FE16650, 16 bytes long.
 Data: <hn              > 68 6E E1 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C60FE10370, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002C60FE168D0, 16 bytes long.
 Data: <@n              > 40 6E E1 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C60FE16E40, 992 bytes long.
 Data: < h      p       > D0 68 E1 0F C6 02 00 00 70 03 E1 0F C6 02 00 00 
{96} normal block at 0x000002C60FE0FF50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002C60FE0E1C0, 16 bytes long.
 Data: < R              > 00 52 E1 0F C6 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002C60FE15200, 40 bytes long.
 Data: <        P       > C0 E1 E0 0F C6 02 00 00 50 FF E0 0F C6 02 00 00 
{73} normal block at 0x000002C60FE0DFE0, 16 bytes long.
 Data: <  l6            > 80 EA 6C 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002C60FE0E350, 16 bytes long.
 Data: <@ l6            > 40 E9 6C 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002C60FE0D9A0, 16 bytes long.
 Data: < Wi6            > F8 57 69 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002C60FE0E120, 16 bytes long.
 Data: < Wi6            > D8 57 69 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C60FE0D9F0, 16 bytes long.
 Data: <P i6            > 50 04 69 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C60FE0E530, 16 bytes long.
 Data: <0 i6            > 30 04 69 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C60FE0E300, 16 bytes long.
 Data: <  i6            > E0 02 69 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C60FE0E850, 16 bytes long.
 Data: <  i6            > 10 04 69 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C60FE0D950, 16 bytes long.
 Data: <p i6            > 70 04 69 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C60FE0E4E0, 16 bytes long.
 Data: <  g6            > 18 C0 67 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>