Task 38672867

Name test_996-GPUGRID_TEST_ATM_40STEP_20261023-6-40-RND4488_0
Workunit 31614982
Created 26 Oct 2026, 0:44:22 UTC
Sent 26 Oct 2026, 0:44:29 UTC
Report deadline 31 Oct 2026, 0:44:29 UTC
Received 26 Oct 2026, 3:01:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654663
Run time 45 min 27 sec
CPU time 40 min 27 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 82,578.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.27 MB
Peak swap size 8.62 GB
Peak disk usage 3.32 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
03:17:17 (39812): wrapper (7.9.26016): starting
03:17:17 (39812): 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
03:17:19 (39812): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:17:19 (39812): 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\0\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\0\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
04:01:04 (39812): C:/Windows/system32/cmd.exe exited; CPU time 2427.015625
04:01:04 (39812): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 58685263 bytes.
Dumping objects ->
{3835219} normal block at 0x000001E56E8EDD50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001E56E8ED9D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001E56E8EDB20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001E56E8EDEA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001E56CCB5600, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000001E56E939A80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000001E56E94F700, 102 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) : {3835130} normal block at 0x000001E56CCAD760, 8 bytes long.
 Data: <  fn&#229;   > 00 00 66 6E E5 01 00 00 
{3834536} normal block at 0x000001E56E94F9C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001E56CCADB70, 8 bytes long.
 Data: <0I&#203;l&#229;   > 30 49 CB 6C E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E56CCB1F10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E56CCA6760, 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 0x000001E56CCB68C0, 16 bytes long.
 Data: < p&#203;l&#229;           > 18 70 CB 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E56CCB65A0, 16 bytes long.
 Data: <&#240;o&#203;l&#229;           > F0 6F CB 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E56CCAFB20, 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 0x000001E56CCB6960, 16 bytes long.
 Data: <&#200;o&#203;l&#229;           > C8 6F CB 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E56CCB6500, 16 bytes long.
 Data: <&#160;o&#203;l&#229;           > A0 6F CB 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E56CCB5DD0, 16 bytes long.
 Data: <xo&#203;l&#229;           > 78 6F CB 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E56CCB6870, 16 bytes long.
 Data: <Po&#203;l&#229;           > 50 6F CB 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E56CCB4F70, 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 0x000001E56CCB64B0, 16 bytes long.
 Data: <&#248; &#202;l&#229;           > F8 8D CA 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E56CCAFE20, 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 0x000001E56CCB6820, 16 bytes long.
 Data: <&#208; &#202;l&#229;           > D0 8D CA 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E56CCB6370, 16 bytes long.
 Data: <&#168; &#202;l&#229;           > A8 8D CA 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E56CCB60F0, 16 bytes long.
 Data: <  &#202;l&#229;           > 80 8D CA 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E56CCB6230, 16 bytes long.
 Data: <X &#202;l&#229;           > 58 8D CA 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E56CCB67D0, 16 bytes long.
 Data: <0 &#202;l&#229;           > 30 8D CA 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E56CCB6780, 16 bytes long.
 Data: <  &#202;l&#229;           > 08 8D CA 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E56CCB0000, 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 0x000001E56CCB6410, 16 bytes long.
 Data: <&#224;&#140;&#202;l&#229;           > E0 8C CA 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E56CCA8CE0, 320 bytes long.
 Data: < d&#203;l&#229;     &#203;l&#229;   > 10 64 CB 6C E5 01 00 00 00 00 CB 6C E5 01 00 00 
{276} normal block at 0x000001E56CCB6730, 16 bytes long.
 Data: <0o&#203;l&#229;           > 30 6F CB 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E56CCB6AA0, 16 bytes long.
 Data: < o&#203;l&#229;           > 08 6F CB 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E56CCAFAC0, 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 0x000001E56CCB6A00, 16 bytes long.
 Data: <&#224;n&#203;l&#229;           > E0 6E CB 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E56CCB0300, 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 0x000001E56CCB6640, 16 bytes long.
 Data: <(n&#203;l&#229;           > 28 6E CB 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E56CCB6690, 16 bytes long.
 Data: < n&#203;l&#229;           > 00 6E CB 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E56CCB65F0, 16 bytes long.
 Data: <&#216;m&#203;l&#229;           > D8 6D CB 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E56CCB6910, 16 bytes long.
 Data: <&#176;m&#203;l&#229;           > B0 6D CB 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E56CCB66E0, 16 bytes long.
 Data: < m&#203;l&#229;           > 88 6D CB 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E56CCB6320, 16 bytes long.
 Data: <`m&#203;l&#229;           > 60 6D CB 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E56CCB6A50, 16 bytes long.
 Data: <&#224;O&#203;l&#229;           > E0 4F CB 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E56CCB4FE0, 40 bytes long.
 Data: <Pj&#203;l&#229;    &#154;&#147;n&#229;   > 50 6A CB 6C E5 01 00 00 80 9A 93 6E E5 01 00 00 
{262} normal block at 0x000001E56CCB62D0, 16 bytes long.
 Data: <@m&#203;l&#229;           > 40 6D CB 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E56CCB6280, 16 bytes long.
 Data: < m&#203;l&#229;           > 18 6D CB 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E56CCB0720, 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 0x000001E56CCB63C0, 16 bytes long.
 Data: <&#240;l&#203;l&#229;           > F0 6C CB 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E56CCB6CF0, 992 bytes long.
 Data: <&#192;c&#203;l&#229;     &#203;l&#229;   > C0 63 CB 6C E5 01 00 00 20 07 CB 6C E5 01 00 00 
{94} normal block at 0x000001E56CCAF940, 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 0x000001E56CCAE570, 16 bytes long.
 Data: < U&#203;l&#229;           > 20 55 CB 6C E5 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E56CCB5520, 40 bytes long.
 Data: <p&#229;&#202;l&#229;   @&#249;&#202;l&#229;   > 70 E5 CA 6C E5 01 00 00 40 F9 CA 6C E5 01 00 00 
{71} normal block at 0x000001E56CCAD800, 16 bytes long.
 Data: < &#234;&#232;&#246;&#247;           > 80 EA E8 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E56CCAE610, 16 bytes long.
 Data: <@&#233;&#232;&#246;&#247;           > 40 E9 E8 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E56CCAD850, 16 bytes long.
 Data: <&#248;W&#229;&#246;&#247;           > F8 57 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E56CCAE430, 16 bytes long.
 Data: <&#216;W&#229;&#246;&#247;           > D8 57 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E56CCAE2A0, 16 bytes long.
 Data: <P &#229;&#246;&#247;           > 50 04 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E56CCAD8F0, 16 bytes long.
 Data: <0 &#229;&#246;&#247;           > 30 04 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E56CCAE160, 16 bytes long.
 Data: <&#224; &#229;&#246;&#247;           > E0 02 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E56CCAE660, 16 bytes long.
 Data: <  &#229;&#246;&#247;           > 10 04 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E56CCAD9E0, 16 bytes long.
 Data: <p &#229;&#246;&#247;           > 70 04 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E56CCAE110, 16 bytes long.
 Data: < &#192;&#227;&#246;&#247;           > 18 C0 E3 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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