Task 38609333

Name MCL1_A20_A04_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND0760_0
Workunit 31562424
Created 14 Apr 2026, 22:58:10 UTC
Sent 14 Apr 2026, 22:59:37 UTC
Report deadline 19 Apr 2026, 22:59:37 UTC
Received 15 Apr 2026, 2:24:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645105
Run time 1 hours 44 min 15 sec
CPU time 1 hours 44 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,616.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 550.40 MB
Peak swap size 8.20 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:41:32 (23632): wrapper (7.9.26016): starting
09:41:32 (23632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A04_0.pdb
QB_A20_A04_0.xml
QB_A20_A04.inpcrd
QB_A20_A04_input.yaml
QB_A20_A04.pdb
QB_A20_A04.prmtop
QB_A20_A04_sys.xml
run.bat
run.sh
09:41:33 (23632): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:41:33 (23632): 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\0\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\0\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
11:23:20 (23632): C:/Windows/system32/cmd.exe exited; CPU time 6255.671875
11:23:20 (23632): 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: 142681543 bytes.
Dumping objects ->
{3835607} normal block at 0x000002824FA9D060, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835596} normal block at 0x000002824FA9D0D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x000002824FA9C260, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835574} normal block at 0x000002824FA9C960, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x000002824DB44E50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835532} normal block at 0x000002824FAE6B70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835521} normal block at 0x000002824FAFE520, 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) : {3835518} normal block at 0x000002824DB3D9B0, 8 bytes long.
 Data: <  &#177;M    > 00 00 B1 4D 82 02 00 00 
{3834786} normal block at 0x000002824FAFEAA0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834073} normal block at 0x000002824DB3D910, 8 bytes long.
 Data: <&#176;G&#183;O    > B0 47 B7 4F 82 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002824DB31160, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002824DB32180, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000002824DB45CE0, 16 bytes long.
 Data: <Hm&#180;M            > 48 6D B4 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002824DB45D30, 16 bytes long.
 Data: < m&#180;M            > 20 6D B4 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002824DB40200, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000002824DB46410, 16 bytes long.
 Data: < l&#180;M            > F8 6C B4 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002824DB46370, 16 bytes long.
 Data: <&#208;l&#180;M            > D0 6C B4 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002824DB460A0, 16 bytes long.
 Data: <&#168;l&#180;M            > A8 6C B4 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002824DB464B0, 16 bytes long.
 Data: < l&#180;M            > 80 6C B4 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002824DB44C90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000002824DB45C90, 16 bytes long.
 Data: <  &#178;M            > E8 F5 B2 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002824DB3F840, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000002824DB46140, 16 bytes long.
 Data: <&#192; &#178;M            > C0 F5 B2 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002824DB465A0, 16 bytes long.
 Data: <  &#178;M            > 98 F5 B2 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002824DB46870, 16 bytes long.
 Data: <p &#178;M            > 70 F5 B2 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002824DB45C40, 16 bytes long.
 Data: <H &#178;M            > 48 F5 B2 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002824DB465F0, 16 bytes long.
 Data: <  &#178;M            > 20 F5 B2 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002824DB45F10, 16 bytes long.
 Data: <  &#178;M            > F8 F4 B2 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002824DB3FBA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000002824DB45BA0, 16 bytes long.
 Data: <&#208; &#178;M            > D0 F4 B2 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002824DB2F4D0, 320 bytes long.
 Data: < [&#180;M      &#179;M    > A0 5B B4 4D 82 02 00 00 A0 FB B3 4D 82 02 00 00 
{280} normal block at 0x000002824DB460F0, 16 bytes long.
 Data: <`l&#180;M            > 60 6C B4 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002824DB467D0, 16 bytes long.
 Data: <8l&#180;M            > 38 6C B4 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002824DB3FC00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000002824DB46230, 16 bytes long.
 Data: < l&#180;M            > 10 6C B4 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002824DB40440, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000002824DB46820, 16 bytes long.
 Data: <Xk&#180;M            > 58 6B B4 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002824DB45EC0, 16 bytes long.
 Data: <0k&#180;M            > 30 6B B4 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002824DB45B00, 16 bytes long.
 Data: < k&#180;M            > 08 6B B4 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002824DB45E20, 16 bytes long.
 Data: < j&#180;M            > E0 6A B4 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002824DB45DD0, 16 bytes long.
 Data: <&#184;j&#180;M            > B8 6A B4 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002824DB46780, 16 bytes long.
 Data: < j&#180;M            > 90 6A B4 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002824DB46190, 16 bytes long.
 Data: <0O&#180;M            > 30 4F B4 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002824DB44F30, 40 bytes long.
 Data: < a&#180;M    pk&#174;O    > 90 61 B4 4D 82 02 00 00 70 6B AE 4F 82 02 00 00 
{266} normal block at 0x000002824DB45D80, 16 bytes long.
 Data: <pj&#180;M            > 70 6A B4 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002824DB469B0, 16 bytes long.
 Data: <Hj&#180;M            > 48 6A B4 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002824DB405C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000002824DB45BF0, 16 bytes long.
 Data: < j&#180;M            > 20 6A B4 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002824DB46A20, 992 bytes long.
 Data: < [&#180;M    &#192; &#180;M    > F0 5B B4 4D 82 02 00 00 C0 05 B4 4D 82 02 00 00 
{98} normal block at 0x000002824DB40080, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000002824DB3DCD0, 16 bytes long.
 Data: < P&#180;M            > F0 50 B4 4D 82 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002824DB450F0, 40 bytes long.
 Data: <&#208;&#220;&#179;M      &#180;M    > D0 DC B3 4D 82 02 00 00 80 00 B4 4D 82 02 00 00 
{73} normal block at 0x000002824DB3DAA0, 16 bytes long.
 Data: <  &#210;^            > 80 EA D2 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002824DB3DC80, 16 bytes long.
 Data: <@ &#210;^            > 40 E9 D2 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002824DB3E310, 16 bytes long.
 Data: < W&#207;^            > F8 57 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002824DB3D5F0, 16 bytes long.
 Data: <&#216;W&#207;^            > D8 57 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002824DB3D550, 16 bytes long.
 Data: <P &#207;^            > 50 04 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002824DB3E220, 16 bytes long.
 Data: <0 &#207;^            > 30 04 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002824DB3E4A0, 16 bytes long.
 Data: <  &#207;^            > E0 02 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002824DB3D690, 16 bytes long.
 Data: <  &#207;^            > 10 04 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002824DB3DBE0, 16 bytes long.
 Data: <p &#207;^            > 70 04 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002824DB3E1D0, 16 bytes long.
 Data: < &#192;&#205;^            > 18 C0 CD 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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