Task 38700210

Name test_561-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND2476_1
Workunit 31639203
Created 7 Nov 2026, 23:34:50 UTC
Sent 7 Nov 2026, 23:34:59 UTC
Report deadline 12 Nov 2026, 23:34:59 UTC
Received 8 Nov 2026, 1:32:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647027
Run time 1 hours 13 min 59 sec
CPU time 1 hours 10 min 29 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,809.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 706.82 MB
Peak swap size 12.87 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:21:39 (12548): wrapper (7.9.26016): starting
01:21:39 (12548): 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
01:21:41 (12548): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:21:41 (12548): 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\25\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\25\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
02:32:23 (12548): C:/Windows/system32/cmd.exe exited; CPU time 4229.531250
02:32:23 (12548): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 56644301 bytes.
Dumping objects ->
{3835251} normal block at 0x00000250A7111020, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x00000250A7110B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x00000250A71115D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x00000250A71108B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x00000250A7110A70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x00000250A7203220, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x00000250A54BBF40, 145 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) : {3835162} normal block at 0x00000250A5467880, 8 bytes long.
 Data: <  B&#165;P   > 00 00 42 A5 50 02 00 00 
{3834552} normal block at 0x00000250A54BB990, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000250A5467830, 8 bytes long.
 Data: <P*)&#167;P   > 50 2A 29 A7 50 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000250A5472280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000250A545D240, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000250A5473270, 16 bytes long.
 Data: <&#184;DG&#165;P           > B8 44 47 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000250A5473900, 16 bytes long.
 Data: < DG&#165;P           > 90 44 47 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000250A546DB80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000250A5473220, 16 bytes long.
 Data: <hDG&#165;P           > 68 44 47 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000250A5474120, 16 bytes long.
 Data: <@DG&#165;P           > 40 44 47 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000250A5473590, 16 bytes long.
 Data: < DG&#165;P           > 18 44 47 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000250A54733B0, 16 bytes long.
 Data: <&#240;CG&#165;P           > F0 43 47 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000250A546C070, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000250A54740D0, 16 bytes long.
 Data: <&#216;[E&#165;P           > D8 5B 45 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000250A546D880, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000250A5473680, 16 bytes long.
 Data: <&#176;[E&#165;P           > B0 5B 45 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000250A5474030, 16 bytes long.
 Data: < [E&#165;P           > 88 5B 45 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000250A54734F0, 16 bytes long.
 Data: <`[E&#165;P           > 60 5B 45 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000250A5474080, 16 bytes long.
 Data: <8[E&#165;P           > 38 5B 45 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000250A5473B30, 16 bytes long.
 Data: < [E&#165;P           > 10 5B 45 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000250A54731D0, 16 bytes long.
 Data: <&#232;ZE&#165;P           > E8 5A 45 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000250A546DFA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000250A5473540, 16 bytes long.
 Data: <&#192;ZE&#165;P           > C0 5A 45 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000250A5455AC0, 320 bytes long.
 Data: <@5G&#165;P   &#160;&#223;F&#165;P   > 40 35 47 A5 50 02 00 00 A0 DF 46 A5 50 02 00 00 
{270} normal block at 0x00000250A5473DB0, 16 bytes long.
 Data: <&#208;CG&#165;P           > D0 43 47 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000250A5473F40, 16 bytes long.
 Data: <&#168;CG&#165;P           > A8 43 47 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000250A546DB20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000250A5473D60, 16 bytes long.
 Data: < CG&#165;P           > 80 43 47 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000250A546D700, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000250A5473EF0, 16 bytes long.
 Data: <&#200;BG&#165;P           > C8 42 47 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000250A5473D10, 16 bytes long.
 Data: <&#160;BG&#165;P           > A0 42 47 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000250A5473A90, 16 bytes long.
 Data: <xBG&#165;P           > 78 42 47 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000250A5473EA0, 16 bytes long.
 Data: <PBG&#165;P           > 50 42 47 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000250A5473CC0, 16 bytes long.
 Data: <(BG&#165;P           > 28 42 47 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000250A54739F0, 16 bytes long.
 Data: < BG&#165;P           > 00 42 47 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000250A5473630, 16 bytes long.
 Data: <&#240;&#195;F&#165;P           > F0 C3 46 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000250A546C3F0, 40 bytes long.
 Data: <06G&#165;P    2 &#167;P   > 30 36 47 A5 50 02 00 00 20 32 20 A7 50 02 00 00 
{256} normal block at 0x00000250A54736D0, 16 bytes long.
 Data: <&#224;AG&#165;P           > E0 41 47 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000250A5473E50, 16 bytes long.
 Data: <&#184;AG&#165;P           > B8 41 47 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000250A546D580, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000250A54738B0, 16 bytes long.
 Data: < AG&#165;P           > 90 41 47 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000250A5474190, 992 bytes long.
 Data: <&#176;8G&#165;P    &#213;F&#165;P   > B0 38 47 A5 50 02 00 00 80 D5 46 A5 50 02 00 00 
{88} normal block at 0x00000250A546D3A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000250A5468190, 16 bytes long.
 Data: < &#198;F&#165;P           > 20 C6 46 A5 50 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000250A546C620, 40 bytes long.
 Data: <  F&#165;P   &#160;&#211;F&#165;P   > 90 81 46 A5 50 02 00 00 A0 D3 46 A5 50 02 00 00 
{65} normal block at 0x00000250A54681E0, 16 bytes long.
 Data: < &#234;q4&#246;           > 80 EA 71 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000250A54678D0, 16 bytes long.
 Data: <@&#233;q4&#246;           > 40 E9 71 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000250A5467B50, 16 bytes long.
 Data: <&#248;Wn4&#246;           > F8 57 6E 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000250A5467330, 16 bytes long.
 Data: <&#216;Wn4&#246;           > D8 57 6E 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000250A5467290, 16 bytes long.
 Data: <P n4&#246;           > 50 04 6E 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000250A5467790, 16 bytes long.
 Data: <0 n4&#246;           > 30 04 6E 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000250A5467A10, 16 bytes long.
 Data: <&#224; n4&#246;           > E0 02 6E 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000250A54674C0, 16 bytes long.
 Data: <  n4&#246;           > 10 04 6E 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000250A5467E70, 16 bytes long.
 Data: <p n4&#246;           > 70 04 6E 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000250A5468050, 16 bytes long.
 Data: < &#192;l4&#246;           > 18 C0 6C 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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