Task 38598560

Name MCL1_A06_A34_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND6331_5
Workunit 31553689
Created 8 Apr 2026, 10:21:47 UTC
Sent 8 Apr 2026, 10:21:48 UTC
Report deadline 13 Apr 2026, 10:21:48 UTC
Received 8 Apr 2026, 20:18:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613742
Run time 2 hours 14 min 47 sec
CPU time 2 hours 13 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,171.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 470.61 MB
Peak swap size 5.11 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:01:25 (10292): wrapper (7.9.26016): starting
21:01:25 (10292): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A34_0.pdb
QB_A06_A34_0.xml
QB_A06_A34.inpcrd
QB_A06_A34_input.yaml
QB_A06_A34.pdb
QB_A06_A34.prmtop
QB_A06_A34_sys.xml
run.bat
run.sh
21:01:26 (10292): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:01:26 (10292): 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
23:17:54 (10292): C:/Windows/system32/cmd.exe exited; CPU time 8024.781250
23:17:54 (10292): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 108276339 bytes.
Dumping objects ->
{3835232} normal block at 0x000002E623B80F30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000002E623B81080, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000002E623B81B70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x000002E623B818D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x000002E623B812B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x000002E623D6B570, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x000002E6222744E0, 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) : {3835143} normal block at 0x000002E62221C130, 8 bytes long.
 Data: <   "&#230;   > 00 00 1C 22 E6 02 00 00 
{3834542} normal block at 0x000002E622274D00, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002E62221BC80, 8 bytes long.
 Data: <@L "&#230;   > 40 4C 20 22 E6 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002E6222043E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002E6222040B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002E62221BD20, 16 bytes long.
 Data: <&#200;&#201;!"&#230;           > C8 C9 21 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002E62221B9B0, 16 bytes long.
 Data: <&#160;&#201;!"&#230;           > A0 C9 21 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002E622217320, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002E62221C220, 16 bytes long.
 Data: <x&#201;!"&#230;           > 78 C9 21 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002E62221C4A0, 16 bytes long.
 Data: <P&#201;!"&#230;           > 50 C9 21 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002E62221C180, 16 bytes long.
 Data: <(&#201;!"&#230;           > 28 C9 21 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002E62221C090, 16 bytes long.
 Data: < &#201;!"&#230;           > 00 C9 21 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002E622215970, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002E62221C270, 16 bytes long.
 Data: <&#200;\ "&#230;           > C8 5C 20 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002E622217020, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002E62221B960, 16 bytes long.
 Data: <&#160;\ "&#230;           > A0 5C 20 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002E62221BC30, 16 bytes long.
 Data: <x\ "&#230;           > 78 5C 20 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002E62221C040, 16 bytes long.
 Data: <P\ "&#230;           > 50 5C 20 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002E62221BEB0, 16 bytes long.
 Data: <(\ "&#230;           > 28 5C 20 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002E62221B8C0, 16 bytes long.
 Data: < \ "&#230;           > 00 5C 20 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002E62221BA50, 16 bytes long.
 Data: <&#216;[ "&#230;           > D8 5B 20 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002E6222173E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002E62221BE60, 16 bytes long.
 Data: <&#176;[ "&#230;           > B0 5B 20 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002E622205BB0, 320 bytes long.
 Data: <`&#190;!"&#230;   &#224;s!"&#230;   > 60 BE 21 22 E6 02 00 00 E0 73 21 22 E6 02 00 00 
{274} normal block at 0x000002E62221C590, 16 bytes long.
 Data: <&#224;&#200;!"&#230;           > E0 C8 21 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002E62221BBE0, 16 bytes long.
 Data: <&#184;&#200;!"&#230;           > B8 C8 21 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002E622217440, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002E62221C1D0, 16 bytes long.
 Data: < &#200;!"&#230;           > 90 C8 21 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002E6222170E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002E62221B910, 16 bytes long.
 Data: <&#216;&#199;!"&#230;           > D8 C7 21 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002E62221C450, 16 bytes long.
 Data: <&#176;&#199;!"&#230;           > B0 C7 21 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002E62221BB90, 16 bytes long.
 Data: < &#199;!"&#230;           > 88 C7 21 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002E62221B820, 16 bytes long.
 Data: <`&#199;!"&#230;           > 60 C7 21 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002E62221B7D0, 16 bytes long.
 Data: <8&#199;!"&#230;           > 38 C7 21 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002E62221B6E0, 16 bytes long.
 Data: < &#199;!"&#230;           > 10 C7 21 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002E62221BB40, 16 bytes long.
 Data: <&#160;[!"&#230;           > A0 5B 21 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002E622215BA0, 40 bytes long.
 Data: <@&#187;!"&#230;   p&#181;&#214;#&#230;   > 40 BB 21 22 E6 02 00 00 70 B5 D6 23 E6 02 00 00 
{260} normal block at 0x000002E62221C0E0, 16 bytes long.
 Data: <&#240;&#198;!"&#230;           > F0 C6 21 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002E62221C400, 16 bytes long.
 Data: <&#200;&#198;!"&#230;           > C8 C6 21 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002E622216F00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002E62221C5E0, 16 bytes long.
 Data: <&#160;&#198;!"&#230;           > A0 C6 21 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002E62221C6A0, 992 bytes long.
 Data: <&#224;&#197;!"&#230;    o!"&#230;   > E0 C5 21 22 E6 02 00 00 00 6F 21 22 E6 02 00 00 
{92} normal block at 0x000002E622217740, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002E62220FC50, 16 bytes long.
 Data: < X!"&#230;           > 20 58 21 22 E6 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002E622215820, 40 bytes long.
 Data: <P&#252; "&#230;   @w!"&#230;   > 50 FC 20 22 E6 02 00 00 40 77 21 22 E6 02 00 00 
{69} normal block at 0x000002E62220FFC0, 16 bytes long.
 Data: < &#234; &#193;&#247;           > 80 EA 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002E62220F4D0, 16 bytes long.
 Data: <@&#233; &#193;&#247;           > 40 E9 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002E62220F7A0, 16 bytes long.
 Data: <&#248;W &#193;&#247;           > F8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002E62220F8E0, 16 bytes long.
 Data: <&#216;W &#193;&#247;           > D8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002E62220FF70, 16 bytes long.
 Data: <P  &#193;&#247;           > 50 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002E62220F340, 16 bytes long.
 Data: <0  &#193;&#247;           > 30 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002E622210010, 16 bytes long.
 Data: <&#224;  &#193;&#247;           > E0 02 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002E62220FF20, 16 bytes long.
 Data: <   &#193;&#247;           > 10 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002E62220F610, 16 bytes long.
 Data: <p  &#193;&#247;           > 70 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002E62220F250, 16 bytes long.
 Data: < &#192; &#193;&#247;           > 18 C0 12 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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