Task 38666447

Name test_943-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND4540_0
Workunit 31609354
Created 25 Oct 2026, 3:17:46 UTC
Sent 25 Oct 2026, 3:23:53 UTC
Report deadline 30 Oct 2026, 3:23:53 UTC
Received 25 Oct 2026, 11:08:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556534
Run time 52 min 3 sec
CPU time 42 min 9 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.00 MB
Peak swap size 5.35 GB
Peak disk usage 4.44 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:22:04 (7336): wrapper (7.9.26016): starting
06:22:04 (7336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
06:22:06 (7336): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:22:06 (7336): 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\4\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\4\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) : {3835280} normal block at 0x00000249F1DF9BF0, 8 bytes long.
 Data: <    I   > 00 00 DB F1 49 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833988} normal block at 0x00000249F3B975B0, 1080 bytes long.
 Data: <@               > 40 90 00 00 CD CD CD CD E4 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x00000249F1E04F20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:13:43 (24876): wrapper (7.9.26016): starting
11:13:43 (24876): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\4\tmp existe d&#130;j&#133;.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849963} normal block at 0x000001D2EB7D9AB0, 8 bytes long.
 Data: <  {     > 00 00 7B EB D2 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848671} normal block at 0x000001D2ED408730, 1080 bytes long.
 Data: <T               > 54 CC 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000001D2EB7E4DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:41:54 (46460): wrapper (7.9.26016): starting
11:41:54 (46460): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849962} normal block at 0x000002773E2196F0, 8 bytes long.
 Data: <   >w   > 00 00 16 3E 77 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848670} normal block at 0x000002773FE67DA0, 1080 bytes long.
 Data: <        8       > AC BD 00 00 CD CD CD CD 38 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000002773E224F20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:43:55 (31656): wrapper (7.9.26016): starting
11:43:55 (31656): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849963} normal block at 0x0000016E543B9A60, 8 bytes long.
 Data: <  5Tn   > 00 00 35 54 6E 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848671} normal block at 0x0000016E55F574E0, 1080 bytes long.
 Data: <Xg              > 58 67 00 00 CD CD CD CD 1C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x0000016E543C4F20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:48:00 (10208): wrapper (7.9.26016): starting
11:48:00 (10208): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\4\tmp existe d&#130;j&#133;.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849963} normal block at 0x000002C57D26A470, 8 bytes long.
 Data: <   ~    > 00 00 D0 7E C5 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848671} normal block at 0x000002C57EEB9110, 1080 bytes long.
 Data: <                > E8 83 00 00 CD CD CD CD B0 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000002C57D2782F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:51:43 (39352): wrapper (7.9.26016): starting
11:51:43 (39352): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\4\tmp existe d&#130;j&#133;.
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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
12:07:45 (39352): C:/Windows/system32/cmd.exe exited; CPU time 880.625000
12:07:45 (39352): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 21108639 bytes.
Dumping objects ->
{3850052} normal block at 0x0000023B576508B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850041} normal block at 0x0000023B576515D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850030} normal block at 0x0000023B576514F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850019} normal block at 0x0000023B57650D80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850008} normal block at 0x0000023B57650A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849977} normal block at 0x0000023B57749240, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849966} normal block at 0x0000023B5775FE20, 85 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) : {3849963} normal block at 0x0000023B55B19C80, 8 bytes long.
 Data: <  &#174;U;   > 00 00 AE 55 3B 02 00 00 
{3849306} normal block at 0x0000023B5775F880, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848672} normal block at 0x0000023B55B19E10, 8 bytes long.
 Data: <  vW;   > 00 12 76 57 3B 02 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x0000023B55B24F10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000023B55B28080, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x0000023B55B26130, 16 bytes long.
 Data: <&#232;w&#178;U;           > E8 77 B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000023B55B260E0, 16 bytes long.
 Data: <&#192;w&#178;U;           > C0 77 B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000023B55B1E9F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x0000023B55B268B0, 16 bytes long.
 Data: < w&#178;U;           > 98 77 B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000023B55B26810, 16 bytes long.
 Data: <pw&#178;U;           > 70 77 B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000023B55B26090, 16 bytes long.
 Data: <Hw&#178;U;           > 48 77 B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000023B55B25FF0, 16 bytes long.
 Data: < w&#178;U;           > 20 77 B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000023B55B1F800, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x0000023B55B263B0, 16 bytes long.
 Data: <&#232;]&#178;U;           > E8 5D B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000023B55B1EFF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x0000023B55B261D0, 16 bytes long.
 Data: <&#192;]&#178;U;           > C0 5D B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023B55B26180, 16 bytes long.
 Data: < ]&#178;U;           > 98 5D B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023B55B25FA0, 16 bytes long.
 Data: <p]&#178;U;           > 70 5D B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023B55B26D10, 16 bytes long.
 Data: <H]&#178;U;           > 48 5D B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023B55B26860, 16 bytes long.
 Data: < ]&#178;U;           > 20 5D B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023B55B26C20, 16 bytes long.
 Data: <&#248;\&#178;U;           > F8 5C B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023B55B1EF90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x0000023B55B267C0, 16 bytes long.
 Data: <&#208;\&#178;U;           > D0 5C B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023B55B25CD0, 320 bytes long.
 Data: <&#192;g&#178;U;    &#239;&#177;U;   > C0 67 B2 55 3B 02 00 00 90 EF B1 55 3B 02 00 00 
{290} normal block at 0x0000023B55B25F50, 16 bytes long.
 Data: < w&#178;U;           > 00 77 B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023B55B26270, 16 bytes long.
 Data: <&#216;v&#178;U;           > D8 76 B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023B55B1E2D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x0000023B55B26BD0, 16 bytes long.
 Data: <&#176;v&#178;U;           > B0 76 B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023B55B1E330, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x0000023B55B26A40, 16 bytes long.
 Data: <&#248;u&#178;U;           > F8 75 B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023B55B26E50, 16 bytes long.
 Data: <&#208;u&#178;U;           > D0 75 B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023B55B26B80, 16 bytes long.
 Data: <&#168;u&#178;U;           > A8 75 B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023B55B26950, 16 bytes long.
 Data: < u&#178;U;           > 80 75 B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023B55B269A0, 16 bytes long.
 Data: <Xu&#178;U;           > 58 75 B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023B55B26900, 16 bytes long.
 Data: <0u&#178;U;           > 30 75 B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023B55B26360, 16 bytes long.
 Data: <&#160;&#243;&#177;U;           > A0 F3 B1 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023B55B1F3A0, 40 bytes long.
 Data: <`c&#178;U;   @&#146;tW;   > 60 63 B2 55 3B 02 00 00 40 92 74 57 3B 02 00 00 
{276} normal block at 0x0000023B55B26220, 16 bytes long.
 Data: < u&#178;U;           > 10 75 B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023B55B26DB0, 16 bytes long.
 Data: <&#232;t&#178;U;           > E8 74 B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023B55B1E990, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x0000023B55B26680, 16 bytes long.
 Data: <&#192;t&#178;U;           > C0 74 B2 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023B55B274C0, 992 bytes long.
 Data: < f&#178;U;    &#233;&#177;U;   > 80 66 B2 55 3B 02 00 00 90 E9 B1 55 3B 02 00 00 
{108} normal block at 0x0000023B55B1E570, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x0000023B55B19C30, 16 bytes long.
 Data: <P&#242;&#177;U;           > 50 F2 B1 55 3B 02 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x0000023B55B1F250, 40 bytes long.
 Data: <0&#156;&#177;U;   p&#229;&#177;U;   > 30 9C B1 55 3B 02 00 00 70 E5 B1 55 3B 02 00 00 
{85} normal block at 0x0000023B55B1A090, 16 bytes long.
 Data: < &#234;"$&#247;           > 80 EA 22 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000023B55B19AA0, 16 bytes long.
 Data: <@&#233;"$&#247;           > 40 E9 22 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000023B55B19BE0, 16 bytes long.
 Data: <&#248;W $&#247;           > F8 57 1F 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000023B55B19870, 16 bytes long.
 Data: <&#216;W $&#247;           > D8 57 1F 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000023B55B19500, 16 bytes long.
 Data: <P  $&#247;           > 50 04 1F 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000023B55B19780, 16 bytes long.
 Data: <0  $&#247;           > 30 04 1F 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000023B55B1A2C0, 16 bytes long.
 Data: <&#224;  $&#247;           > E0 02 1F 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000023B55B19B90, 16 bytes long.
 Data: <   $&#247;           > 10 04 1F 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000023B55B194B0, 16 bytes long.
 Data: <p  $&#247;           > 70 04 1F 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000023B55B19820, 16 bytes long.
 Data: < &#192; $&#247;           > 18 C0 1D 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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