Task 38663555

Name test_1778-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND7741_0
Workunit 31606760
Created 24 Oct 2026, 22:13:49 UTC
Sent 24 Oct 2026, 22:13:57 UTC
Report deadline 29 Oct 2026, 22:13:57 UTC
Received 24 Oct 2026, 22:52:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636179
Run time 18 min 10 sec
CPU time 16 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 50,491.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 761.24 MB
Peak swap size 10.04 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:35:15 (45028): wrapper (7.9.26016): starting
00:35:15 (45028): 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
00:35:16 (45028): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:35:16 (45028): 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\1\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\1\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
00:52:31 (45028): C:/Windows/system32/cmd.exe exited; CPU time 1019.968750
00:52:31 (45028): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 19712291 bytes.
Dumping objects ->
{3835481} normal block at 0x000002576AF13F90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x0000025768FF5270, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x0000025768FF5970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x0000025768FF5900, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x0000025768FF5820, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x000002576AE85420, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835395} normal block at 0x000002576904E6D0, 141 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) : {3835392} normal block at 0x0000025768FF0ED0, 8 bytes long.
 Data: <  KiW   > 00 00 4B 69 57 02 00 00 
{3834669} normal block at 0x000002576904E1F0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000025768FF0D90, 8 bytes long.
 Data: < &#224;&#253;hW   > 90 E0 FD 68 57 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000025768FE7280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025768FE8320, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000025768FF6A10, 16 bytes long.
 Data: <hq&#255;hW           > 68 71 FF 68 57 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025768FF62E0, 16 bytes long.
 Data: <@q&#255;hW           > 40 71 FF 68 57 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025768FEF180, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000025768FF6100, 16 bytes long.
 Data: < q&#255;hW           > 18 71 FF 68 57 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025768FF64C0, 16 bytes long.
 Data: <&#240;p&#255;hW           > F0 70 FF 68 57 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025768FF6BA0, 16 bytes long.
 Data: <&#200;p&#255;hW           > C8 70 FF 68 57 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025768FF6DD0, 16 bytes long.
 Data: <&#160;p&#255;hW           > A0 70 FF 68 57 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025768FF5660, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000025768FF6BF0, 16 bytes long.
 Data: <8 &#254;hW           > 38 03 FE 68 57 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025768FEF720, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000025768FF6510, 16 bytes long.
 Data: <  &#254;hW           > 10 03 FE 68 57 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025768FF6290, 16 bytes long.
 Data: <&#232; &#254;hW           > E8 02 FE 68 57 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025768FF5ED0, 16 bytes long.
 Data: <&#192; &#254;hW           > C0 02 FE 68 57 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025768FF6D30, 16 bytes long.
 Data: <  &#254;hW           > 98 02 FE 68 57 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025768FF6600, 16 bytes long.
 Data: <p &#254;hW           > 70 02 FE 68 57 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025768FF6CE0, 16 bytes long.
 Data: <H &#254;hW           > 48 02 FE 68 57 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025768FEF3C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000025768FF6470, 16 bytes long.
 Data: <  &#254;hW           > 20 02 FE 68 57 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025768FE0220, 320 bytes long.
 Data: <pd&#255;hW   &#192;&#243;&#254;hW   > 70 64 FF 68 57 02 00 00 C0 F3 FE 68 57 02 00 00 
{277} normal block at 0x0000025768FF6B00, 16 bytes long.
 Data: < p&#255;hW           > 80 70 FF 68 57 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025768FF6A60, 16 bytes long.
 Data: <Xp&#255;hW           > 58 70 FF 68 57 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025768FEF780, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000025768FF69C0, 16 bytes long.
 Data: <0p&#255;hW           > 30 70 FF 68 57 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025768FEEC40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000025768FF68D0, 16 bytes long.
 Data: <xo&#255;hW           > 78 6F FF 68 57 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025768FF6240, 16 bytes long.
 Data: <Po&#255;hW           > 50 6F FF 68 57 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025768FF6920, 16 bytes long.
 Data: <(o&#255;hW           > 28 6F FF 68 57 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025768FF60B0, 16 bytes long.
 Data: < o&#255;hW           > 00 6F FF 68 57 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025768FF6650, 16 bytes long.
 Data: <&#216;n&#255;hW           > D8 6E FF 68 57 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025768FF5FC0, 16 bytes long.
 Data: <&#176;n&#255;hW           > B0 6E FF 68 57 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025768FF61A0, 16 bytes long.
 Data: <&#192;S&#255;hW           > C0 53 FF 68 57 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025768FF53C0, 40 bytes long.
 Data: <&#160;a&#255;hW    T&#232;jW   > A0 61 FF 68 57 02 00 00 20 54 E8 6A 57 02 00 00 
{263} normal block at 0x0000025768FF6D80, 16 bytes long.
 Data: < n&#255;hW           > 90 6E FF 68 57 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025768FF5F20, 16 bytes long.
 Data: <hn&#255;hW           > 68 6E FF 68 57 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025768FEEBE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000025768FF6060, 16 bytes long.
 Data: <@n&#255;hW           > 40 6E FF 68 57 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025768FF6E40, 992 bytes long.
 Data: <``&#255;hW   &#224;&#235;&#254;hW   > 60 60 FF 68 57 02 00 00 E0 EB FE 68 57 02 00 00 
{95} normal block at 0x0000025768FEED00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000025768FF1790, 16 bytes long.
 Data: < &#238;&#253;hW           > 80 EE FD 68 57 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000025768FDEE80, 40 bytes long.
 Data: <  &#255;hW    &#237;&#254;hW   > 90 17 FF 68 57 02 00 00 00 ED FE 68 57 02 00 00 
{72} normal block at 0x0000025768FF1060, 16 bytes long.
 Data: < &#234;pR&#246;           > 80 EA 70 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025768FF1510, 16 bytes long.
 Data: <@&#233;pR&#246;           > 40 E9 70 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025768FF0E80, 16 bytes long.
 Data: <&#248;WmR&#246;           > F8 57 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025768FF11A0, 16 bytes long.
 Data: <&#216;WmR&#246;           > D8 57 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025768FF15B0, 16 bytes long.
 Data: <P mR&#246;           > 50 04 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025768FF1380, 16 bytes long.
 Data: <0 mR&#246;           > 30 04 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025768FF1330, 16 bytes long.
 Data: <&#224; mR&#246;           > E0 02 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025768FF0FC0, 16 bytes long.
 Data: <  mR&#246;           > 10 04 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025768FF0D40, 16 bytes long.
 Data: <p mR&#246;           > 70 04 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025768FF1830, 16 bytes long.
 Data: < &#192;kR&#246;           > 18 C0 6B 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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