Task 38666224

Name test_765-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND4989_1
Workunit 31608826
Created 25 Oct 2026, 2:21:27 UTC
Sent 25 Oct 2026, 4:30:54 UTC
Report deadline 30 Oct 2026, 4:30:54 UTC
Received 25 Oct 2026, 10:34:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636179
Run time 2 hours 49 min 54 sec
CPU time 2 hours 49 min 54 sec
Validate state Valid
Credit 600,000.00
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 760.66 MB
Peak swap size 10.04 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:45:59 (25452): wrapper (7.9.26016): starting
08:45:59 (25452): 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
08:46:00 (25452): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:46:00 (25452): 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
11:33:49 (25452): C:/Windows/system32/cmd.exe exited; CPU time 10194.781250
11:33:49 (25452): 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: 190074011 bytes.
Dumping objects ->
{3835481} normal block at 0x0000018C18CE4810, 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 0x0000018C16F255A0, 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 0x0000018C16F254C0, 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 0x0000018C16F25300, 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 0x0000018C16F25220, 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 0x0000018C18C59D70, 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 0x0000018C16F7E820, 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 0x0000018C16F21150, 8 bytes long.
 Data: <  &#238; &#140;   > 00 00 EE 16 8C 01 00 00 
{3834669} normal block at 0x0000018C16F7E000, 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 0x0000018C16F21600, 8 bytes long.
 Data: < &#224;&#240; &#140;   > 90 E0 F0 16 8C 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000018C16F16D30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018C16F17D30, 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 0x0000018C16F26100, 16 bytes long.
 Data: < q&#242; &#140;           > 18 71 F2 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018C16F25E30, 16 bytes long.
 Data: <&#240;p&#242; &#140;           > F0 70 F2 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018C16F1ECB0, 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 0x0000018C16F266A0, 16 bytes long.
 Data: <&#200;p&#242; &#140;           > C8 70 F2 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018C16F26C40, 16 bytes long.
 Data: <&#160;p&#242; &#140;           > A0 70 F2 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018C16F26150, 16 bytes long.
 Data: <xp&#242; &#140;           > 78 70 F2 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018C16F26790, 16 bytes long.
 Data: <Pp&#242; &#140;           > 50 70 F2 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018C16F25840, 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 0x0000018C16F263D0, 16 bytes long.
 Data: <  &#241; &#140;           > 08 03 F1 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018C16F1EEF0, 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 0x0000018C16F26380, 16 bytes long.
 Data: <&#224; &#241; &#140;           > E0 02 F1 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018C16F26CE0, 16 bytes long.
 Data: <&#184; &#241; &#140;           > B8 02 F1 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018C16F261F0, 16 bytes long.
 Data: <  &#241; &#140;           > 90 02 F1 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018C16F26560, 16 bytes long.
 Data: <h &#241; &#140;           > 68 02 F1 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018C16F26970, 16 bytes long.
 Data: <@ &#241; &#140;           > 40 02 F1 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018C16F262E0, 16 bytes long.
 Data: <  &#241; &#140;           > 18 02 F1 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018C16F1F670, 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 0x0000018C16F26600, 16 bytes long.
 Data: <&#240; &#241; &#140;           > F0 01 F1 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018C16F101F0, 320 bytes long.
 Data: < f&#242; &#140;   p&#246;&#241; &#140;   > 00 66 F2 16 8C 01 00 00 70 F6 F1 16 8C 01 00 00 
{277} normal block at 0x0000018C16F268D0, 16 bytes long.
 Data: <0p&#242; &#140;           > 30 70 F2 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018C16F261A0, 16 bytes long.
 Data: < p&#242; &#140;           > 08 70 F2 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018C16F1F0D0, 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 0x0000018C16F26650, 16 bytes long.
 Data: <&#224;o&#242; &#140;           > E0 6F F2 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018C16F1EB30, 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 0x0000018C16F26BA0, 16 bytes long.
 Data: <(o&#242; &#140;           > 28 6F F2 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018C16F26880, 16 bytes long.
 Data: < o&#242; &#140;           > 00 6F F2 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018C16F260B0, 16 bytes long.
 Data: <&#216;n&#242; &#140;           > D8 6E F2 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018C16F26920, 16 bytes long.
 Data: <&#176;n&#242; &#140;           > B0 6E F2 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018C16F26510, 16 bytes long.
 Data: < n&#242; &#140;           > 88 6E F2 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018C16F26A10, 16 bytes long.
 Data: <`n&#242; &#140;           > 60 6E F2 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018C16F26D80, 16 bytes long.
 Data: < R&#242; &#140;           > 90 52 F2 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018C16F25290, 40 bytes long.
 Data: < m&#242; &#140;   p &#197; &#140;   > 80 6D F2 16 8C 01 00 00 70 9D C5 18 8C 01 00 00 
{263} normal block at 0x0000018C16F26C90, 16 bytes long.
 Data: <@n&#242; &#140;           > 40 6E F2 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018C16F264C0, 16 bytes long.
 Data: < n&#242; &#140;           > 18 6E F2 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018C16F1ED70, 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 0x0000018C16F26470, 16 bytes long.
 Data: <&#240;m&#242; &#140;           > F0 6D F2 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018C16F26DF0, 992 bytes long.
 Data: <pd&#242; &#140;   p&#237;&#241; &#140;   > 70 64 F2 16 8C 01 00 00 70 ED F1 16 8C 01 00 00 
{95} normal block at 0x0000018C16F1F610, 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 0x0000018C16F21380, 16 bytes long.
 Data: < &#238;&#240; &#140;           > 80 EE F0 16 8C 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000018C16F0EE80, 40 bytes long.
 Data: <  &#242; &#140;    &#246;&#241; &#140;   > 80 13 F2 16 8C 01 00 00 10 F6 F1 16 8C 01 00 00 
{72} normal block at 0x0000018C16F21010, 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 0x0000018C16F20E80, 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 0x0000018C16F21560, 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 0x0000018C16F21420, 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 0x0000018C16F21060, 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 0x0000018C16F20BB0, 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 0x0000018C16F213D0, 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 0x0000018C16F20ED0, 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 0x0000018C16F21510, 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 0x0000018C16F20B10, 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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