Task 38607775

Name MCL1_A11_A07_r0_3-QUICO_ATM_OpenFF_MCL1-1-6-RND0023_0
Workunit 31561216
Created 14 Apr 2026, 13:43:32 UTC
Sent 14 Apr 2026, 13:43:34 UTC
Report deadline 19 Apr 2026, 13:43:34 UTC
Received 15 Apr 2026, 8:01:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605003
Run time 3 hours 11 min 43 sec
CPU time 3 hours 9 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 498.25 MB
Peak swap size 12.69 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:02:41 (44944): wrapper (7.9.26016): starting
02:02:41 (44944): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A07_0.pdb
QB_A11_A07_0.xml
QB_A11_A07.inpcrd
QB_A11_A07_input.yaml
QB_A11_A07.pdb
QB_A11_A07.prmtop
QB_A11_A07_sys.xml
run.bat
run.sh
02:02:42 (44944): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:02:42 (44944): 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\005\slots\3\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\005\slots\3\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) : {3835558} normal block at 0x000001B4EEE9D390, 8 bytes long.
 Data: <        > 00 00 92 F0 B4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001B4EEE8D8B0, 1080 bytes long.
 Data: <p/              > 70 2F 00 00 CD CD CD CD D4 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001B4EEE90B60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:50:57 (18452): wrapper (7.9.26016): starting
08:50:57 (18452): 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\005\slots\3\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
09:50:18 (18452): C:/Windows/system32/cmd.exe exited; CPU time 2875.546875
09:50:18 (18452): 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: 0 bytes.
Total allocations: 110791450 bytes.
Dumping objects ->
{3850330} normal block at 0x0000025F4EDA45E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3850319} normal block at 0x0000025F50B254C0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3850308} normal block at 0x0000025F50B24B60, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3850297} normal block at 0x0000025F50B25580, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3850286} normal block at 0x0000025F50B24EC0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3850255} normal block at 0x0000025F4EDA4110, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3850244} normal block at 0x0000025F4EDFDB00, 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) : {3850241} normal block at 0x0000025F4ED9CC30, 8 bytes long.
 Data: <  &#215;N_   > 00 00 D7 4E 5F 02 00 00 
{3849414} normal block at 0x0000025F4EDFD960, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848650} normal block at 0x0000025F4ED9D2C0, 8 bytes long.
 Data: <0P&#182;P_   > 30 50 B6 50 5F 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000025F4ED916E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000025F4ED8CBC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000025F4EDA5310, 16 bytes long.
 Data: < `&#218;N_           > 08 60 DA 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025F4EDA52C0, 16 bytes long.
 Data: <&#224;_&#218;N_           > E0 5F DA 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025F4EDA0850, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000025F4EDA5270, 16 bytes long.
 Data: <&#184;_&#218;N_           > B8 5F DA 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025F4EDA5220, 16 bytes long.
 Data: < _&#218;N_           > 90 5F DA 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025F4EDA51D0, 16 bytes long.
 Data: <h_&#218;N_           > 68 5F DA 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025F4EDA4F00, 16 bytes long.
 Data: <@_&#218;N_           > 40 5F DA 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025F4EDA4730, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000025F4EDA5180, 16 bytes long.
 Data: <x&#253;&#216;N_           > 78 FD D8 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025F4EDA0FD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000025F4EDA5040, 16 bytes long.
 Data: <P&#253;&#216;N_           > 50 FD D8 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025F4EDA4EB0, 16 bytes long.
 Data: <(&#253;&#216;N_           > 28 FD D8 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025F4EDA4FA0, 16 bytes long.
 Data: < &#253;&#216;N_           > 00 FD D8 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025F4EDA5C20, 16 bytes long.
 Data: <&#216;&#252;&#216;N_           > D8 FC D8 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025F4EDA4D70, 16 bytes long.
 Data: <&#176;&#252;&#216;N_           > B0 FC D8 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025F4EDA4E60, 16 bytes long.
 Data: < &#252;&#216;N_           > 88 FC D8 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025F4EDA0670, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000025F4EDA5450, 16 bytes long.
 Data: <`&#252;&#216;N_           > 60 FC D8 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025F4ED8FC60, 320 bytes long.
 Data: <PT&#218;N_   p &#218;N_   > 50 54 DA 4E 5F 02 00 00 70 06 DA 4E 5F 02 00 00 
{279} normal block at 0x0000025F4EDA5BD0, 16 bytes long.
 Data: < _&#218;N_           > 20 5F DA 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025F4EDA4E10, 16 bytes long.
 Data: <&#248;^&#218;N_           > F8 5E DA 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025F4EDA07F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000025F4EDA5720, 16 bytes long.
 Data: <&#208;^&#218;N_           > D0 5E DA 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025F4EDA0CD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000025F4EDA58B0, 16 bytes long.
 Data: < ^&#218;N_           > 18 5E DA 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025F4EDA5C70, 16 bytes long.
 Data: <&#240;]&#218;N_           > F0 5D DA 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025F4EDA5090, 16 bytes long.
 Data: <&#200;]&#218;N_           > C8 5D DA 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025F4EDA4DC0, 16 bytes long.
 Data: <&#160;]&#218;N_           > A0 5D DA 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025F4EDA56D0, 16 bytes long.
 Data: <x]&#218;N_           > 78 5D DA 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025F4EDA54A0, 16 bytes long.
 Data: <P]&#218;N_           > 50 5D DA 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025F4EDA5A40, 16 bytes long.
 Data: <&#192;F&#218;N_           > C0 46 DA 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025F4EDA46C0, 40 bytes long.
 Data: <@Z&#218;N_    A&#218;N_   > 40 5A DA 4E 5F 02 00 00 10 41 DA 4E 5F 02 00 00 
{265} normal block at 0x0000025F4EDA4FF0, 16 bytes long.
 Data: <0]&#218;N_           > 30 5D DA 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025F4EDA5B80, 16 bytes long.
 Data: < ]&#218;N_           > 08 5D DA 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025F4EDA0C70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000025F4EDA5130, 16 bytes long.
 Data: <&#224;\&#218;N_           > E0 5C DA 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025F4EDA5CE0, 992 bytes long.
 Data: <0Q&#218;N_   p &#218;N_   > 30 51 DA 4E 5F 02 00 00 70 0C DA 4E 5F 02 00 00 
{97} normal block at 0x0000025F4EDA0AF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000025F4ED9D680, 16 bytes long.
 Data: <  &#217;N_           > 90 0D D9 4E 5F 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000025F4ED90D90, 40 bytes long.
 Data: < &#214;&#217;N_   &#240; &#218;N_   > 80 D6 D9 4E 5F 02 00 00 F0 0A DA 4E 5F 02 00 00 
{74} normal block at 0x0000025F4ED9D630, 16 bytes long.
 Data: < &#234;&#172;A&#247;           > 80 EA AC 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000025F4ED9D4F0, 16 bytes long.
 Data: <@&#233;&#172;A&#247;           > 40 E9 AC 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000025F4ED9CD20, 16 bytes long.
 Data: <&#248;W&#169;A&#247;           > F8 57 A9 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025F4ED9CAA0, 16 bytes long.
 Data: <&#216;W&#169;A&#247;           > D8 57 A9 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025F4ED9CA50, 16 bytes long.
 Data: <P &#169;A&#247;           > 50 04 A9 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025F4ED9C9B0, 16 bytes long.
 Data: <0 &#169;A&#247;           > 30 04 A9 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025F4ED9D3B0, 16 bytes long.
 Data: <&#224; &#169;A&#247;           > E0 02 A9 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025F4ED9D590, 16 bytes long.
 Data: <  &#169;A&#247;           > 10 04 A9 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025F4ED9CB40, 16 bytes long.
 Data: <p &#169;A&#247;           > 70 04 A9 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025F4ED9D4A0, 16 bytes long.
 Data: < &#192;&#167;A&#247;           > 18 C0 A7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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