Task 38662083

Name test_1919-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND0567_1
Workunit 31603642
Created 24 Oct 2026, 17:28:47 UTC
Sent 24 Oct 2026, 17:33:50 UTC
Report deadline 29 Oct 2026, 17:33:50 UTC
Received 24 Oct 2026, 18:19:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556534
Run time 39 min 57 sec
CPU time 35 min 23 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 692.52 MB
Peak swap size 5.35 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:40:18 (32556): wrapper (7.9.26016): starting
19:40:18 (32556): 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
19:40:24 (32556): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:40:24 (32556): 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.
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
20:18:22 (32556): C:/Windows/system32/cmd.exe exited; CPU time 2123.890625
20:18:22 (32556): 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: 52171376 bytes.
Dumping objects ->
{3835369} normal block at 0x000001CF52191090, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835358} normal block at 0x000001CF52191100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835347} normal block at 0x000001CF52190A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835336} normal block at 0x000001CF521907D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x000001CF52190CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835294} normal block at 0x000001CF52288BC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835283} normal block at 0x000001CF522A0500, 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) : {3835280} normal block at 0x000001CF506B9B40, 8 bytes long.
 Data: <  &#252;Q&#207;   > 00 00 FC 51 CF 01 00 00 
{3834623} normal block at 0x000001CF522A0C80, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833989} normal block at 0x000001CF506B9460, 8 bytes long.
 Data: <&#176;u1R&#207;   > B0 75 31 52 CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000001CF506C4F10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001CF506C8230, 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 0x000001CF506C6040, 16 bytes long.
 Data: <&#232;wlP&#207;           > E8 77 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001CF506C6BD0, 16 bytes long.
 Data: <&#192;wlP&#207;           > C0 77 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001CF506BE7B0, 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 0x000001CF506C5FF0, 16 bytes long.
 Data: < wlP&#207;           > 98 77 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001CF506C6EA0, 16 bytes long.
 Data: <pwlP&#207;           > 70 77 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001CF506C6360, 16 bytes long.
 Data: <HwlP&#207;           > 48 77 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001CF506C6900, 16 bytes long.
 Data: < wlP&#207;           > 20 77 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001CF506BF640, 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 0x000001CF506C6680, 16 bytes long.
 Data: <&#232;]lP&#207;           > E8 5D 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001CF506BE990, 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 0x000001CF506C6E50, 16 bytes long.
 Data: <&#192;]lP&#207;           > C0 5D 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CF506C6270, 16 bytes long.
 Data: < ]lP&#207;           > 98 5D 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CF506C61D0, 16 bytes long.
 Data: <p]lP&#207;           > 70 5D 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CF506C6CC0, 16 bytes long.
 Data: <H]lP&#207;           > 48 5D 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CF506C6DB0, 16 bytes long.
 Data: < ]lP&#207;           > 20 5D 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CF506C6450, 16 bytes long.
 Data: <&#248;\lP&#207;           > F8 5C 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CF506BE330, 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 0x000001CF506C65E0, 16 bytes long.
 Data: <&#208;\lP&#207;           > D0 5C 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CF506C5CD0, 320 bytes long.
 Data: <&#224;elP&#207;   0&#227;kP&#207;   > E0 65 6C 50 CF 01 00 00 30 E3 6B 50 CF 01 00 00 
{290} normal block at 0x000001CF506C60E0, 16 bytes long.
 Data: < wlP&#207;           > 00 77 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CF506C5F50, 16 bytes long.
 Data: <&#216;vlP&#207;           > D8 76 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CF506BE750, 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 0x000001CF506C6400, 16 bytes long.
 Data: <&#176;vlP&#207;           > B0 76 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CF506BEAB0, 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 0x000001CF506C6C70, 16 bytes long.
 Data: <&#248;ulP&#207;           > F8 75 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CF506C6810, 16 bytes long.
 Data: <&#208;ulP&#207;           > D0 75 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CF506C6B80, 16 bytes long.
 Data: <&#168;ulP&#207;           > A8 75 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CF506C6A90, 16 bytes long.
 Data: < ulP&#207;           > 80 75 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CF506C68B0, 16 bytes long.
 Data: <XulP&#207;           > 58 75 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CF506C5FA0, 16 bytes long.
 Data: <0ulP&#207;           > 30 75 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CF506C6A40, 16 bytes long.
 Data: < &#247;kP&#207;           > 90 F7 6B 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CF506BF790, 40 bytes long.
 Data: <@jlP&#207;   &#192;&#139;(R&#207;   > 40 6A 6C 50 CF 01 00 00 C0 8B 28 52 CF 01 00 00 
{276} normal block at 0x000001CF506C6D60, 16 bytes long.
 Data: < ulP&#207;           > 10 75 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CF506C6310, 16 bytes long.
 Data: <&#232;tlP&#207;           > E8 74 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CF506BEF90, 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 0x000001CF506C67C0, 16 bytes long.
 Data: <&#192;tlP&#207;           > C0 74 6C 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CF506C74C0, 992 bytes long.
 Data: <&#192;glP&#207;    &#239;kP&#207;   > C0 67 6C 50 CF 01 00 00 90 EF 6B 50 CF 01 00 00 
{108} normal block at 0x000001CF506BE210, 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 0x000001CF506B9AF0, 16 bytes long.
 Data: <&#208;&#245;kP&#207;           > D0 F5 6B 50 CF 01 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x000001CF506BF5D0, 40 bytes long.
 Data: <&#240;&#154;kP&#207;    &#226;kP&#207;   > F0 9A 6B 50 CF 01 00 00 10 E2 6B 50 CF 01 00 00 
{85} normal block at 0x000001CF506BA270, 16 bytes long.
 Data: < &#234;i &#246;           > 80 EA 69 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001CF506B9A00, 16 bytes long.
 Data: <@&#233;i &#246;           > 40 E9 69 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001CF506B9690, 16 bytes long.
 Data: <&#248;Wf &#246;           > F8 57 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001CF506B9910, 16 bytes long.
 Data: <&#216;Wf &#246;           > D8 57 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001CF506B99B0, 16 bytes long.
 Data: <P f &#246;           > 50 04 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001CF506B9870, 16 bytes long.
 Data: <0 f &#246;           > 30 04 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001CF506B98C0, 16 bytes long.
 Data: <&#224; f &#246;           > E0 02 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001CF506B9EB0, 16 bytes long.
 Data: <  f &#246;           > 10 04 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001CF506B9640, 16 bytes long.
 Data: <p f &#246;           > 70 04 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001CF506B9F50, 16 bytes long.
 Data: < &#192;d &#246;           > 18 C0 64 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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