Task 38660177

Name test_1965-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND6848_0
Workunit 31603704
Created 24 Oct 2026, 13:48:15 UTC
Sent 24 Oct 2026, 17:19:12 UTC
Report deadline 29 Oct 2026, 17:19:12 UTC
Received 25 Oct 2026, 11:19:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 582876
Run time 19 min 15 sec
CPU time 17 min 24 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 33,165.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 712.57 MB
Peak swap size 8.46 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:21:02 (10740): wrapper (7.9.26016): starting
19:21:02 (10740): 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
19:21:03 (10740): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:21:03 (10740): 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 'D:\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 'D:\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
19:38:36 (10740): C:/Windows/system32/cmd.exe exited; CPU time 1044.562500
19:38:36 (10740): 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: 16606931 bytes.
Dumping objects ->
{3835278} normal block at 0x000002822AF54320, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x0000028229244C90, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x0000028229244B40, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835245} normal block at 0x0000028229244C20, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x0000028229244670, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835203} normal block at 0x000002822AEF95B0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000002822AF0EEA0, 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) : {3835189} normal block at 0x000002822923D010, 8 bytes long.
 Data: <  `)&#130;   > 00 00 60 29 82 02 00 00 
{3834567} normal block at 0x000002822AF0F0B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833962} normal block at 0x000002822923CFC0, 8 bytes long.
 Data: <0F&#248;*&#130;   > 30 46 F8 2A 82 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000028229240F10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028229235D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000282292460F0, 16 bytes long.
 Data: < d$)&#130;           > 88 64 24 29 82 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028229245B00, 16 bytes long.
 Data: <`d$)&#130;           > 60 64 24 29 82 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002822923F460, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000028229245AB0, 16 bytes long.
 Data: <8d$)&#130;           > 38 64 24 29 82 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028229245E20, 16 bytes long.
 Data: < d$)&#130;           > 10 64 24 29 82 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000282292454C0, 16 bytes long.
 Data: <&#232;c$)&#130;           > E8 63 24 29 82 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000282292459C0, 16 bytes long.
 Data: <&#192;c$)&#130;           > C0 63 24 29 82 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028229244980, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000028229245CE0, 16 bytes long.
 Data: <(&#226;")&#130;           > 28 E2 22 29 82 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002822923EE60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000028229245D30, 16 bytes long.
 Data: < &#226;")&#130;           > 00 E2 22 29 82 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028229245FB0, 16 bytes long.
 Data: <&#216;&#225;")&#130;           > D8 E1 22 29 82 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028229246050, 16 bytes long.
 Data: <&#176;&#225;")&#130;           > B0 E1 22 29 82 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028229245380, 16 bytes long.
 Data: < &#225;")&#130;           > 88 E1 22 29 82 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028229245C90, 16 bytes long.
 Data: <`&#225;")&#130;           > 60 E1 22 29 82 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028229245D80, 16 bytes long.
 Data: <8&#225;")&#130;           > 38 E1 22 29 82 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002822923F280, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000028229245650, 16 bytes long.
 Data: < &#225;")&#130;           > 10 E1 22 29 82 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002822922E110, 320 bytes long.
 Data: <PV$)&#130;    &#242;#)&#130;   > 50 56 24 29 82 02 00 00 80 F2 23 29 82 02 00 00 
{274} normal block at 0x0000028229245420, 16 bytes long.
 Data: <&#160;c$)&#130;           > A0 63 24 29 82 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028229245830, 16 bytes long.
 Data: <xc$)&#130;           > 78 63 24 29 82 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002822923EEC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000282292453D0, 16 bytes long.
 Data: <Pc$)&#130;           > 50 63 24 29 82 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002822923ECE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000028229245BA0, 16 bytes long.
 Data: < b$)&#130;           > 98 62 24 29 82 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028229245970, 16 bytes long.
 Data: <pb$)&#130;           > 70 62 24 29 82 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028229245A60, 16 bytes long.
 Data: <Hb$)&#130;           > 48 62 24 29 82 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028229245BF0, 16 bytes long.
 Data: < b$)&#130;           > 20 62 24 29 82 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028229245C40, 16 bytes long.
 Data: <&#248;a$)&#130;           > F8 61 24 29 82 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028229245DD0, 16 bytes long.
 Data: <&#208;a$)&#130;           > D0 61 24 29 82 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028229246000, 16 bytes long.
 Data: < F$)&#130;           > 00 46 24 29 82 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028229244600, 40 bytes long.
 Data: < `$)&#130;   &#176;&#149;&#239;*&#130;   > 00 60 24 29 82 02 00 00 B0 95 EF 2A 82 02 00 00 
{260} normal block at 0x0000028229245F10, 16 bytes long.
 Data: <&#176;a$)&#130;           > B0 61 24 29 82 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000282292456A0, 16 bytes long.
 Data: < a$)&#130;           > 88 61 24 29 82 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002822923F7C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000282292460A0, 16 bytes long.
 Data: <`a$)&#130;           > 60 61 24 29 82 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000028229246160, 992 bytes long.
 Data: <&#160;`$)&#130;   &#192;&#247;#)&#130;   > A0 60 24 29 82 02 00 00 C0 F7 23 29 82 02 00 00 
{92} normal block at 0x000002822923F1C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002822923DEC0, 16 bytes long.
 Data: < &#189;")&#130;           > 00 BD 22 29 82 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002822922BD00, 40 bytes long.
 Data: <&#192;&#222;#)&#130;   &#192;&#241;#)&#130;   > C0 DE 23 29 82 02 00 00 C0 F1 23 29 82 02 00 00 
{69} normal block at 0x000002822923D100, 16 bytes long.
 Data: < &#234;J&#170;&#246;           > 80 EA 4A AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002822923DDD0, 16 bytes long.
 Data: <@&#233;J&#170;&#246;           > 40 E9 4A AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002822923DE70, 16 bytes long.
 Data: <&#248;WG&#170;&#246;           > F8 57 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002822923D1A0, 16 bytes long.
 Data: <&#216;WG&#170;&#246;           > D8 57 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002822923DA60, 16 bytes long.
 Data: <P G&#170;&#246;           > 50 04 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002822923DBA0, 16 bytes long.
 Data: <0 G&#170;&#246;           > 30 04 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002822923D6A0, 16 bytes long.
 Data: <&#224; G&#170;&#246;           > E0 02 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002822923D470, 16 bytes long.
 Data: <  G&#170;&#246;           > 10 04 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002822923D240, 16 bytes long.
 Data: <p G&#170;&#246;           > 70 04 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002822923D650, 16 bytes long.
 Data: < &#192;E&#170;&#246;           > 18 C0 45 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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