Task 38694731

Name test_46-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND8551_0
Workunit 31635465
Created 31 Oct 2026, 1:41:06 UTC
Sent 31 Oct 2026, 1:41:09 UTC
Report deadline 5 Nov 2026, 1:41:09 UTC
Received 31 Oct 2026, 12:45:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 523907
Run time 4 hours 42 min 30 sec
CPU time 4 hours 35 min 58 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 1,865.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 638.43 MB
Peak swap size 2.93 GB
Peak disk usage 4.44 GB

Stderr output

<core_client_version>7.16.11</core_client_version>
<![CDATA[
<stderr_txt>
07:15:26 (17100): wrapper (7.9.26016): starting
07:15:26 (17100): 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
07:15:28 (17100): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:15:28 (17100): 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\5\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\5\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) : {3835186} normal block at 0x0000019F8C08B5D0, 8 bytes long.
 Data: <        > 00 00 F6 8B 9F 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000019F8C0E29A0, 1080 bytes long.
 Data: < _      d       > 08 5F 00 00 CD CD CD CD 64 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000019F8C080FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
10:03:21 (27204): wrapper (7.9.26016): starting
10:03:21 (27204): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\5\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849869} normal block at 0x000002208460B670, 8 bytes long.
 Data: <  J     > 00 00 4A 84 20 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848647} normal block at 0x00000220846ECEB0, 1080 bytes long.
 Data: <$J              > 24 4A 00 00 CD CD CD CD 84 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000220846013A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:55:03 (22168): wrapper (7.9.26016): starting
11:55:03 (22168): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\5\tmp gi&#133; esistente.
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
12:57:39 (22168): C:/Windows/system32/cmd.exe exited; CPU time 3721.312500
12:57:39 (22168): 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: 58401634 bytes.
Dumping objects ->
{3849957} normal block at 0x000001F114B4DEB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849946} normal block at 0x000001F114B4DB30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849935} normal block at 0x000001F112865DB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849924} normal block at 0x000001F112865BF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849913} normal block at 0x000001F112865B80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849882} normal block at 0x000001F114B99500, 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) : {3849869} normal block at 0x000001F11285BF30, 8 bytes long.
 Data: <  d &#241;   > 00 00 64 12 F1 01 00 00 
{3848648} normal block at 0x000001F11285B710, 8 bytes long.
 Data: <&#176;l&#191; &#241;   > B0 6C BF 14 F1 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001F112850FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F112861920, 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 0x000001F1128665C0, 16 bytes long.
 Data: < r&#134; &#241;           > 18 72 86 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F112866610, 16 bytes long.
 Data: <&#240;q&#134; &#241;           > F0 71 86 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F11285FF50, 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 0x000001F112866070, 16 bytes long.
 Data: <&#200;q&#134; &#241;           > C8 71 86 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F112866570, 16 bytes long.
 Data: <&#160;q&#134; &#241;           > A0 71 86 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F112866CF0, 16 bytes long.
 Data: <xq&#134; &#241;           > 78 71 86 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F112866CA0, 16 bytes long.
 Data: <Pq&#134; &#241;           > 50 71 86 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F112865E20, 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 0x000001F112866840, 16 bytes long.
 Data: <( &#133; &#241;           > 28 00 85 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F11285FA70, 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 0x000001F112866200, 16 bytes long.
 Data: <  &#133; &#241;           > 00 00 85 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F112866020, 16 bytes long.
 Data: <&#216;&#255;&#132; &#241;           > D8 FF 84 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F112865F80, 16 bytes long.
 Data: <&#176;&#255;&#132; &#241;           > B0 FF 84 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F112866160, 16 bytes long.
 Data: < &#255;&#132; &#241;           > 88 FF 84 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F112866480, 16 bytes long.
 Data: <`&#255;&#132; &#241;           > 60 FF 84 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F112866250, 16 bytes long.
 Data: <8&#255;&#132; &#241;           > 38 FF 84 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F11285FBF0, 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 0x000001F112866430, 16 bytes long.
 Data: < &#255;&#132; &#241;           > 10 FF 84 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F11284FF10, 320 bytes long.
 Data: <0d&#134; &#241;   &#240;&#251;&#133; &#241;   > 30 64 86 12 F1 01 00 00 F0 FB 85 12 F1 01 00 00 
{278} normal block at 0x000001F112866C50, 16 bytes long.
 Data: <0q&#134; &#241;           > 30 71 86 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F112866C00, 16 bytes long.
 Data: < q&#134; &#241;           > 08 71 86 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F11285F9B0, 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 0x000001F112866700, 16 bytes long.
 Data: <&#224;p&#134; &#241;           > E0 70 86 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F11285FAD0, 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 0x000001F112866340, 16 bytes long.
 Data: <(p&#134; &#241;           > 28 70 86 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F1128661B0, 16 bytes long.
 Data: < p&#134; &#241;           > 00 70 86 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F112866E80, 16 bytes long.
 Data: <&#216;o&#134; &#241;           > D8 6F 86 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F112866E30, 16 bytes long.
 Data: <&#176;o&#134; &#241;           > B0 6F 86 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F1128666B0, 16 bytes long.
 Data: < o&#134; &#241;           > 88 6F 86 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F112866A70, 16 bytes long.
 Data: <`o&#134; &#241;           > 60 6F 86 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F112866D90, 16 bytes long.
 Data: < X&#134; &#241;           > 00 58 86 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F112865800, 40 bytes long.
 Data: < m&#134; &#241;    &#149;&#185; &#241;   > 90 6D 86 12 F1 01 00 00 00 95 B9 14 F1 01 00 00 
{264} normal block at 0x000001F112866BB0, 16 bytes long.
 Data: <@o&#134; &#241;           > 40 6F 86 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F112865FD0, 16 bytes long.
 Data: < o&#134; &#241;           > 18 6F 86 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F11285F170, 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 0x000001F112866D40, 16 bytes long.
 Data: <&#240;n&#134; &#241;           > F0 6E 86 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F112866EF0, 992 bytes long.
 Data: <@m&#134; &#241;   p&#241;&#133; &#241;   > 40 6D 86 12 F1 01 00 00 70 F1 85 12 F1 01 00 00 
{96} normal block at 0x000001F11285FD10, 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 0x000001F11285B170, 16 bytes long.
 Data: <&#160;&#254;&#132; &#241;           > A0 FE 84 12 F1 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001F11284FEA0, 40 bytes long.
 Data: <p&#177;&#133; &#241;    &#253;&#133; &#241;   > 70 B1 85 12 F1 01 00 00 10 FD 85 12 F1 01 00 00 
{73} normal block at 0x000001F11285B3A0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 08 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F11285B850, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 08 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F11285BC10, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 05 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F11285B120, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 05 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F11285B0D0, 16 bytes long.
 Data: <P   &#246;           > 50 04 05 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F11285B6C0, 16 bytes long.
 Data: <0   &#246;           > 30 04 05 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F11285B030, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 05 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F11285BA30, 16 bytes long.
 Data: <    &#246;           > 10 04 05 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F11285B5D0, 16 bytes long.
 Data: <p   &#246;           > 70 04 05 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F11285B4E0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 03 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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