Task 38602235

Name MCL1_A08_A10_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND4588_0
Workunit 31556674
Created 9 Apr 2026, 23:08:17 UTC
Sent 9 Apr 2026, 23:08:39 UTC
Report deadline 14 Apr 2026, 23:08:39 UTC
Received 10 Apr 2026, 4:36:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643627
Run time 1 hours 48 min 45 sec
CPU time 1 hours 43 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,076.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 536.93 MB
Peak swap size 12.87 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:41:27 (111588): wrapper (7.9.26016): starting
21:41:27 (111588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
21:41:29 (111588): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:41:29 (111588): 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\24\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\24\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.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
23:29:20 (111588): C:/Windows/system32/cmd.exe exited; CPU time 6227.671875
23:29:20 (111588): 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: 136840073 bytes.
Dumping objects ->
{3835491} normal block at 0x00000218838550C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000021883854FE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x0000021883854F70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835458} normal block at 0x00000218838553D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835447} normal block at 0x0000021883854F00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835416} normal block at 0x00000218854E76B0, 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) : {3835403} normal block at 0x000002188384DE90, 8 bytes long.
 Data: <   &#131;    > 00 00 7F 83 18 02 00 00 
{3833963} normal block at 0x000002188384D990, 8 bytes long.
 Data: < &#234;?&#133;    > 00 EA 3F 85 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000218838421B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002188383F050, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000021883855A40, 16 bytes long.
 Data: <8l&#133;&#131;            > 38 6C 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021883855BD0, 16 bytes long.
 Data: < l&#133;&#131;            > 10 6C 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000218838505D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000021883855E00, 16 bytes long.
 Data: <&#232;k&#133;&#131;            > E8 6B 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000218838559F0, 16 bytes long.
 Data: <&#192;k&#133;&#131;            > C0 6B 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021883855EA0, 16 bytes long.
 Data: < k&#133;&#131;            > 98 6B 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000218838565D0, 16 bytes long.
 Data: <pk&#133;&#131;            > 70 6B 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021883855210, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000021883855EF0, 16 bytes long.
 Data: <&#216;K&#133;&#131;            > D8 4B 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021883850390, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000218838560D0, 16 bytes long.
 Data: <&#176;K&#133;&#131;            > B0 4B 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021883856850, 16 bytes long.
 Data: < K&#133;&#131;            > 88 4B 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000218838564E0, 16 bytes long.
 Data: <`K&#133;&#131;            > 60 4B 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021883856760, 16 bytes long.
 Data: <8K&#133;&#131;            > 38 4B 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021883856080, 16 bytes long.
 Data: < K&#133;&#131;            > 10 4B 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000218838559A0, 16 bytes long.
 Data: <&#232;J&#133;&#131;            > E8 4A 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002188384F970, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000021883856800, 16 bytes long.
 Data: <&#192;J&#133;&#131;            > C0 4A 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021883854AC0, 320 bytes long.
 Data: < h&#133;&#131;    p&#249;&#132;&#131;    > 00 68 85 83 18 02 00 00 70 F9 84 83 18 02 00 00 
{277} normal block at 0x0000021883856530, 16 bytes long.
 Data: <Pk&#133;&#131;            > 50 6B 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021883855B80, 16 bytes long.
 Data: <(k&#133;&#131;            > 28 6B 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021883850030, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000021883856490, 16 bytes long.
 Data: < k&#133;&#131;            > 00 6B 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021883850630, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000021883855DB0, 16 bytes long.
 Data: <Hj&#133;&#131;            > 48 6A 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021883855CC0, 16 bytes long.
 Data: < j&#133;&#131;            > 20 6A 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021883856030, 16 bytes long.
 Data: <&#248;i&#133;&#131;            > F8 69 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021883856670, 16 bytes long.
 Data: <&#208;i&#133;&#131;            > D0 69 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021883855950, 16 bytes long.
 Data: <&#168;i&#133;&#131;            > A8 69 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000218838568A0, 16 bytes long.
 Data: < i&#133;&#131;            > 80 69 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021883856440, 16 bytes long.
 Data: < N&#133;&#131;            > 90 4E 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021883854E90, 40 bytes long.
 Data: <@d&#133;&#131;    &#176;vN&#133;    > 40 64 85 83 18 02 00 00 B0 76 4E 85 18 02 00 00 
{263} normal block at 0x0000021883855F90, 16 bytes long.
 Data: <`i&#133;&#131;            > 60 69 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000218838561C0, 16 bytes long.
 Data: <8i&#133;&#131;            > 38 69 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021883850090, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000021883856300, 16 bytes long.
 Data: < i&#133;&#131;            > 10 69 85 83 18 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021883856910, 992 bytes long.
 Data: < c&#133;&#131;      &#133;&#131;    > 00 63 85 83 18 02 00 00 90 00 85 83 18 02 00 00 
{95} normal block at 0x000002188384FCD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002188384E2F0, 16 bytes long.
 Data: < &#203;&#131;&#131;            > 10 CB 83 83 18 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002188383CB10, 40 bytes long.
 Data: <&#240;&#226;&#132;&#131;    &#208;&#252;&#132;&#131;    > F0 E2 84 83 18 02 00 00 D0 FC 84 83 18 02 00 00 
{72} normal block at 0x000002188384E160, 16 bytes long.
 Data: < &#234;Sn&#246;           > 80 EA 53 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002188384DB20, 16 bytes long.
 Data: <@&#233;Sn&#246;           > 40 E9 53 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002188384D8F0, 16 bytes long.
 Data: <&#248;WPn&#246;           > F8 57 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002188384DC10, 16 bytes long.
 Data: <&#216;WPn&#246;           > D8 57 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002188384E2A0, 16 bytes long.
 Data: <P Pn&#246;           > 50 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002188384D7B0, 16 bytes long.
 Data: <0 Pn&#246;           > 30 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002188384DD50, 16 bytes long.
 Data: <&#224; Pn&#246;           > E0 02 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002188384DBC0, 16 bytes long.
 Data: <  Pn&#246;           > 10 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002188384D8A0, 16 bytes long.
 Data: <p Pn&#246;           > 70 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002188384DAD0, 16 bytes long.
 Data: < &#192;Nn&#246;           > 18 C0 4E 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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