Task 38605488

Name MCL1_A35_A29_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND3622_0
Workunit 31559366
Created 13 Apr 2026, 19:18:52 UTC
Sent 13 Apr 2026, 19:18:56 UTC
Report deadline 18 Apr 2026, 19:18:56 UTC
Received 13 Apr 2026, 22:37:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 620393
Run time 2 hours 31 min 49 sec
CPU time 2 hours 20 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 41,942.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 485.29 MB
Peak swap size 8.12 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:05:53 (25868): wrapper (7.9.26016): starting
22:05:53 (25868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A29_0.pdb
QB_A35_A29_0.xml
QB_A35_A29.inpcrd
QB_A35_A29_input.yaml
QB_A35_A29.pdb
QB_A35_A29.prmtop
QB_A35_A29_sys.xml
run.bat
run.sh
22:05:54 (25868): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:05:54 (25868): 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\7\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\7\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
00:36:20 (25868): C:/Windows/system32/cmd.exe exited; CPU time 8449.937500
00:36:20 (25868): 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: 170783043 bytes.
Dumping objects ->
{3835208} normal block at 0x000001D11E529010, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001D11E528EC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001D11E528C90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835175} normal block at 0x000001D11E528FA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x000001D11E529160, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835133} normal block at 0x000001D1201DF790, 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) : {3835120} normal block at 0x000001D11E51DFC0, 8 bytes long.
 Data: <  &#158; &#209;   > 00 00 9E 1E D1 01 00 00 
{3833961} normal block at 0x000001D11E51EA60, 8 bytes long.
 Data: <p&#216;P &#209;   > 70 D8 50 1E D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D11E512C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D11E50FDE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001D11E528950, 16 bytes long.
 Data: <x&#151;R &#209;           > 78 97 52 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D11E5285E0, 16 bytes long.
 Data: <P&#151;R &#209;           > 50 97 52 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D11E522630, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001D11E528900, 16 bytes long.
 Data: <(&#151;R &#209;           > 28 97 52 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D11E528400, 16 bytes long.
 Data: < &#151;R &#209;           > 00 97 52 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D11E5282C0, 16 bytes long.
 Data: <&#216;&#150;R &#209;           > D8 96 52 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D11E528270, 16 bytes long.
 Data: <&#176;&#150;R &#209;           > B0 96 52 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D11E528D00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001D11E528590, 16 bytes long.
 Data: <&#232; Q &#209;           > E8 11 51 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D11E522570, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001D11E5288B0, 16 bytes long.
 Data: <&#192; Q &#209;           > C0 11 51 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D11E528810, 16 bytes long.
 Data: <  Q &#209;           > 98 11 51 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D11E528B80, 16 bytes long.
 Data: <p Q &#209;           > 70 11 51 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D11E5280E0, 16 bytes long.
 Data: <H Q &#209;           > 48 11 51 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D11E528770, 16 bytes long.
 Data: <  Q &#209;           > 20 11 51 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D11E528090, 16 bytes long.
 Data: <&#248; Q &#209;           > F8 10 51 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D11E521F70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001D11E528860, 16 bytes long.
 Data: <&#208; Q &#209;           > D0 10 51 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D11E5110D0, 320 bytes long.
 Data: <` R &#209;   p R &#209;   > 60 88 52 1E D1 01 00 00 70 1F 52 1E D1 01 00 00 
{276} normal block at 0x000001D11E5283B0, 16 bytes long.
 Data: < &#150;R &#209;           > 90 96 52 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D11E528BD0, 16 bytes long.
 Data: <h&#150;R &#209;           > 68 96 52 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D11E5222D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001D11E528220, 16 bytes long.
 Data: <@&#150;R &#209;           > 40 96 52 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D11E521EB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001D11E528720, 16 bytes long.
 Data: < &#149;R &#209;           > 88 95 52 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D11E528A90, 16 bytes long.
 Data: <`&#149;R &#209;           > 60 95 52 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D11E527E60, 16 bytes long.
 Data: <8&#149;R &#209;           > 38 95 52 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D11E5286D0, 16 bytes long.
 Data: < &#149;R &#209;           > 10 95 52 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D11E528A40, 16 bytes long.
 Data: <&#232;&#148;R &#209;           > E8 94 52 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D11E527F50, 16 bytes long.
 Data: <&#192;&#148;R &#209;           > C0 94 52 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D11E5281D0, 16 bytes long.
 Data: <P&#142;R &#209;           > 50 8E 52 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D11E528E50, 40 bytes long.
 Data: <&#208; R &#209;    &#247;  &#209;   > D0 81 52 1E D1 01 00 00 90 F7 1D 20 D1 01 00 00 
{262} normal block at 0x000001D11E528360, 16 bytes long.
 Data: <&#160;&#148;R &#209;           > A0 94 52 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D11E5287C0, 16 bytes long.
 Data: <x&#148;R &#209;           > 78 94 52 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D11E522450, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001D11E528540, 16 bytes long.
 Data: <P&#148;R &#209;           > 50 94 52 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D11E529450, 992 bytes long.
 Data: <@&#133;R &#209;   P$R &#209;   > 40 85 52 1E D1 01 00 00 50 24 52 1E D1 01 00 00 
{94} normal block at 0x000001D11E521E50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001D11E51ED80, 16 bytes long.
 Data: <&#192; Q &#209;           > C0 03 51 1E D1 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001D11E5103C0, 40 bytes long.
 Data: < &#237;Q &#209;   P R &#209;   > 80 ED 51 1E D1 01 00 00 50 1E 52 1E D1 01 00 00 
{71} normal block at 0x000001D11E51EC40, 16 bytes long.
 Data: < &#234;&#146;2&#247;           > 80 EA 92 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D11E51E920, 16 bytes long.
 Data: <@&#233;&#146;2&#247;           > 40 E9 92 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D11E51EBA0, 16 bytes long.
 Data: <&#248;W 2&#247;           > F8 57 8F 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D11E51ED30, 16 bytes long.
 Data: <&#216;W 2&#247;           > D8 57 8F 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D11E51E1F0, 16 bytes long.
 Data: <P  2&#247;           > 50 04 8F 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D11E51E8D0, 16 bytes long.
 Data: <0  2&#247;           > 30 04 8F 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D11E51E510, 16 bytes long.
 Data: <&#224;  2&#247;           > E0 02 8F 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D11E51E880, 16 bytes long.
 Data: <   2&#247;           > 10 04 8F 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D11E51E2E0, 16 bytes long.
 Data: <p  2&#247;           > 70 04 8F 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D11E51E740, 16 bytes long.
 Data: < &#192; 2&#247;           > 18 C0 8D 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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