Task 38681569

Name test_618-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND7050_0
Workunit 31623230
Created 27 Oct 2026, 4:28:38 UTC
Sent 27 Oct 2026, 4:28:44 UTC
Report deadline 1 Nov 2026, 4:28:44 UTC
Received 27 Oct 2026, 5:56:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627736
Run time 1 hours 24 min 35 sec
CPU time 1 hours 22 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,258.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 682.80 MB
Peak swap size 9.71 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:31:43 (22732): wrapper (7.9.26016): starting
23:31:43 (22732): 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
23:31:45 (22732): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:31:45 (22732): 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
00:55:16 (22732): C:/Windows/system32/cmd.exe exited; CPU time 4963.968750
00:55:16 (22732): 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: 94652397 bytes.
Dumping objects ->
{3835186} normal block at 0x00000246E5CCC9D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x00000246E3E24600, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x00000246E3E24440, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835153} normal block at 0x00000246E3E24B40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x00000246E3E24590, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835111} normal block at 0x00000246E5D16D40, 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) : {3835098} normal block at 0x00000246E3E1ED20, 8 bytes long.
 Data: <  >&#228;F   > 00 00 3E E4 46 02 00 00 
{3833959} normal block at 0x00000246E3E1E5A0, 8 bytes long.
 Data: <&#160;I&#218;&#229;F   > A0 49 DA E5 46 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000246E3E212E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000246E3E168D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000246E3E25550, 16 bytes long.
 Data: <8c&#226;&#227;F           > 38 63 E2 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000246E3E25BE0, 16 bytes long.
 Data: < c&#226;&#227;F           > 10 63 E2 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000246E3E200B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000246E3E25500, 16 bytes long.
 Data: <&#232;b&#226;&#227;F           > E8 62 E2 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000246E3E25460, 16 bytes long.
 Data: <&#192;b&#226;&#227;F           > C0 62 E2 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000246E3E25A50, 16 bytes long.
 Data: < b&#226;&#227;F           > 98 62 E2 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000246E3E25410, 16 bytes long.
 Data: <pb&#226;&#227;F           > 70 62 E2 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000246E3E24830, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000246E3E25370, 16 bytes long.
 Data: <  &#225;&#227;F           > 88 8D E1 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000246E3E20170, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000246E3E258C0, 16 bytes long.
 Data: <` &#225;&#227;F           > 60 8D E1 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000246E3E254B0, 16 bytes long.
 Data: <8 &#225;&#227;F           > 38 8D E1 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000246E3E25870, 16 bytes long.
 Data: <  &#225;&#227;F           > 10 8D E1 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000246E3E25320, 16 bytes long.
 Data: <&#232;&#140;&#225;&#227;F           > E8 8C E1 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000246E3E25B40, 16 bytes long.
 Data: <&#192;&#140;&#225;&#227;F           > C0 8C E1 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000246E3E25820, 16 bytes long.
 Data: < &#140;&#225;&#227;F           > 98 8C E1 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000246E3E1F9F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000246E3E25910, 16 bytes long.
 Data: <p&#140;&#225;&#227;F           > 70 8C E1 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000246E3E18C70, 320 bytes long.
 Data: < Y&#226;&#227;F   &#240;&#249;&#225;&#227;F   > 10 59 E2 E3 46 02 00 00 F0 F9 E1 E3 46 02 00 00 
{275} normal block at 0x00000246E3E25AA0, 16 bytes long.
 Data: <Pb&#226;&#227;F           > 50 62 E2 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000246E3E25E60, 16 bytes long.
 Data: <(b&#226;&#227;F           > 28 62 E2 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000246E3E1F5D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000246E3E25690, 16 bytes long.
 Data: < b&#226;&#227;F           > 00 62 E2 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000246E3E20050, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000246E3E257D0, 16 bytes long.
 Data: <Ha&#226;&#227;F           > 48 61 E2 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000246E3E25730, 16 bytes long.
 Data: < a&#226;&#227;F           > 20 61 E2 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000246E3E250F0, 16 bytes long.
 Data: <&#248;`&#226;&#227;F           > F8 60 E2 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000246E3E25780, 16 bytes long.
 Data: <&#208;`&#226;&#227;F           > D0 60 E2 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000246E3E25640, 16 bytes long.
 Data: <&#168;`&#226;&#227;F           > A8 60 E2 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000246E3E253C0, 16 bytes long.
 Data: < `&#226;&#227;F           > 80 60 E2 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000246E3E25E10, 16 bytes long.
 Data: <pF&#226;&#227;F           > 70 46 E2 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000246E3E24670, 40 bytes long.
 Data: < ^&#226;&#227;F   @m&#209;&#229;F   > 10 5E E2 E3 46 02 00 00 40 6D D1 E5 46 02 00 00 
{261} normal block at 0x00000246E3E255A0, 16 bytes long.
 Data: <``&#226;&#227;F           > 60 60 E2 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000246E3E255F0, 16 bytes long.
 Data: <8`&#226;&#227;F           > 38 60 E2 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000246E3E1FF90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000246E3E252D0, 16 bytes long.
 Data: < `&#226;&#227;F           > 10 60 E2 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000246E3E26010, 992 bytes long.
 Data: <&#208;R&#226;&#227;F    &#255;&#225;&#227;F   > D0 52 E2 E3 46 02 00 00 90 FF E1 E3 46 02 00 00 
{93} normal block at 0x00000246E3E1F690, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000246E3E1EAF0, 16 bytes long.
 Data: < &#237;&#224;&#227;F           > 80 ED E0 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000246E3E0ED80, 40 bytes long.
 Data: <&#240;&#234;&#225;&#227;F    &#246;&#225;&#227;F   > F0 EA E1 E3 46 02 00 00 90 F6 E1 E3 46 02 00 00 
{70} normal block at 0x00000246E3E1F040, 16 bytes long.
 Data: < &#234;&#236;&#151;&#246;           > 80 EA EC 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000246E3E1E780, 16 bytes long.
 Data: <@&#233;&#236;&#151;&#246;           > 40 E9 EC 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000246E3E1EA00, 16 bytes long.
 Data: <&#248;W&#233;&#151;&#246;           > F8 57 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000246E3E1E550, 16 bytes long.
 Data: <&#216;W&#233;&#151;&#246;           > D8 57 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000246E3E1EAA0, 16 bytes long.
 Data: <P &#233;&#151;&#246;           > 50 04 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000246E3E1F180, 16 bytes long.
 Data: <0 &#233;&#151;&#246;           > 30 04 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000246E3E1EE60, 16 bytes long.
 Data: <&#224; &#233;&#151;&#246;           > E0 02 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000246E3E1E730, 16 bytes long.
 Data: <  &#233;&#151;&#246;           > 10 04 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000246E3E1E910, 16 bytes long.
 Data: <p &#233;&#151;&#246;           > 70 04 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000246E3E1E9B0, 16 bytes long.
 Data: < &#192;&#231;&#151;&#246;           > 18 C0 E7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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