Task 38599439

Name MCL1_A38_A29_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND6861_1
Workunit 31554349
Created 8 Apr 2026, 17:52:30 UTC
Sent 8 Apr 2026, 17:52:43 UTC
Report deadline 13 Apr 2026, 17:52:43 UTC
Received 11 Apr 2026, 21:53:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648995
Run time 1 hours 38 min 12 sec
CPU time 1 hours 38 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 48,744.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 495.75 MB
Peak swap size 9.67 GB
Peak disk usage 4.33 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
14:12:09 (630016): wrapper (7.9.26016): starting
14:12:09 (630016): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A29_0.pdb
QB_A38_A29_0.xml
QB_A38_A29.inpcrd
QB_A38_A29_input.yaml
QB_A38_A29.pdb
QB_A38_A29.prmtop
QB_A38_A29_sys.xml
run.bat
run.sh
14:12:10 (630016): Library/usr/bin/tar.exe exited; CPU time 0.203125
14:12:10 (630016): 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\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:\ProgramData\BOINC\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) : {3835571} normal block at 0x0000027DF1B1DF80, 8 bytes long.
 Data: <    }   > 00 00 AF F1 7D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x0000027DF1BFEA70, 1080 bytes long.
 Data: <        X       > A8 8F 09 00 CD CD CD CD 58 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000027DF1B16220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:32:46 (650000): wrapper (7.9.26016): starting
16:32:46 (650000): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
17:07:12 (583116): wrapper (7.9.26016): starting
17:07:12 (583116): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
17:50:19 (59776): wrapper (7.9.26016): starting
17:50:19 (59776): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
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
17:52:13 (59776): C:/Windows/system32/cmd.exe exited; CPU time 76.140625
17:52:13 (59776): 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: 2756528 bytes.
Dumping objects ->
{3850337} normal block at 0x000002127DED72A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850326} normal block at 0x000002127DED71C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850315} normal block at 0x000002127DED7150, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850304} normal block at 0x000002127DED75B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850293} normal block at 0x000002127DED70E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850262} normal block at 0x000002127FCFB710, 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) : {3850249} normal block at 0x000002127DECFF30, 8 bytes long.
 Data: <  &#231;}    > 00 00 E7 7D 12 02 00 00 
{3848647} normal block at 0x000002127DECFA80, 8 bytes long.
 Data: <Pw&#216;     > 50 77 D8 7F 12 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002127DEC2780, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002127DEC4220, 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 0x000002127DED85F0, 16 bytes long.
 Data: <h&#139;&#237;}            > 68 8B ED 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002127DED7BF0, 16 bytes long.
 Data: <@&#139;&#237;}            > 40 8B ED 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002127DED16B0, 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 0x000002127DED7A60, 16 bytes long.
 Data: < &#139;&#237;}            > 18 8B ED 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002127DED85A0, 16 bytes long.
 Data: <&#240;&#138;&#237;}            > F0 8A ED 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002127DED8550, 16 bytes long.
 Data: <&#200;&#138;&#237;}            > C8 8A ED 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002127DED83C0, 16 bytes long.
 Data: <&#160;&#138;&#237;}            > A0 8A ED 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002127DED7690, 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 0x000002127DED8000, 16 bytes long.
 Data: <&#232; &#236;}            > E8 0B EC 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002127DED1E90, 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 0x000002127DED82D0, 16 bytes long.
 Data: <&#192; &#236;}            > C0 0B EC 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002127DED8320, 16 bytes long.
 Data: <  &#236;}            > 98 0B EC 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002127DED8190, 16 bytes long.
 Data: <p &#236;}            > 70 0B EC 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002127DED79C0, 16 bytes long.
 Data: <H &#236;}            > 48 0B EC 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002127DED7FB0, 16 bytes long.
 Data: <  &#236;}            > 20 0B EC 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002127DED7F60, 16 bytes long.
 Data: <&#248; &#236;}            > F8 0A EC 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002127DED18F0, 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 0x000002127DED7B00, 16 bytes long.
 Data: <&#208; &#236;}            > D0 0A EC 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002127DEC0AD0, 320 bytes long.
 Data: < {&#237;}    &#240; &#237;}    > 00 7B ED 7D 12 02 00 00 F0 18 ED 7D 12 02 00 00 
{278} normal block at 0x000002127DED7AB0, 16 bytes long.
 Data: < &#138;&#237;}            > 80 8A ED 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002127DED84B0, 16 bytes long.
 Data: <X&#138;&#237;}            > 58 8A ED 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002127DED1890, 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 0x000002127DED8140, 16 bytes long.
 Data: <0&#138;&#237;}            > 30 8A ED 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002127DED1FB0, 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 0x000002127DED81E0, 16 bytes long.
 Data: <x&#137;&#237;}            > 78 89 ED 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002127DED86E0, 16 bytes long.
 Data: <P&#137;&#237;}            > 50 89 ED 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002127DED7F10, 16 bytes long.
 Data: <(&#137;&#237;}            > 28 89 ED 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002127DED8460, 16 bytes long.
 Data: < &#137;&#237;}            > 00 89 ED 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002127DED7920, 16 bytes long.
 Data: <&#216; &#237;}            > D8 88 ED 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002127DED8500, 16 bytes long.
 Data: <&#176; &#237;}            > B0 88 ED 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002127DED8280, 16 bytes long.
 Data: <&#208;t&#237;}            > D0 74 ED 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002127DED74D0, 40 bytes long.
 Data: < &#130;&#237;}     &#183;&#207;     > 80 82 ED 7D 12 02 00 00 10 B7 CF 7F 12 02 00 00 
{264} normal block at 0x000002127DED8780, 16 bytes long.
 Data: <  &#237;}            > 90 88 ED 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002127DED7EC0, 16 bytes long.
 Data: <h &#237;}            > 68 88 ED 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002127DED1830, 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 0x000002127DED8690, 16 bytes long.
 Data: <@ &#237;}            > 40 88 ED 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002127DED8840, 992 bytes long.
 Data: < &#134;&#237;}    0 &#237;}    > 90 86 ED 7D 12 02 00 00 30 18 ED 7D 12 02 00 00 
{96} normal block at 0x000002127DED21F0, 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 0x000002127DECFC10, 16 bytes long.
 Data: <p!&#236;}            > 70 21 EC 7D 12 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002127DEC2170, 40 bytes long.
 Data: < &#252;&#236;}    &#240;!&#237;}    > 10 FC EC 7D 12 02 00 00 F0 21 ED 7D 12 02 00 00 
{73} normal block at 0x000002127DECF120, 16 bytes long.
 Data: < &#234;A &#246;           > 80 EA 41 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002127DECF440, 16 bytes long.
 Data: <@&#233;A &#246;           > 40 E9 41 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002127DECFE90, 16 bytes long.
 Data: <&#248;W> &#246;           > F8 57 3E 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002127DECF710, 16 bytes long.
 Data: <&#216;W> &#246;           > D8 57 3E 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002127DED0070, 16 bytes long.
 Data: <P > &#246;           > 50 04 3E 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002127DECFAD0, 16 bytes long.
 Data: <0 > &#246;           > 30 04 3E 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002127DECF800, 16 bytes long.
 Data: <&#224; > &#246;           > E0 02 3E 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002127DECFE40, 16 bytes long.
 Data: <  > &#246;           > 10 04 3E 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002127DECF620, 16 bytes long.
 Data: <p > &#246;           > 70 04 3E 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002127DECF170, 16 bytes long.
 Data: < &#192;< &#246;           > 18 C0 3C 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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