Task 38695536

Name test_419-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND2787_0
Workunit 31636235
Created 31 Oct 2026, 12:01:39 UTC
Sent 31 Oct 2026, 12:01:42 UTC
Report deadline 5 Nov 2026, 12:01:42 UTC
Received 1 Nov 2026, 4:38:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630601
Run time 34 min 43 sec
CPU time 34 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,210.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.27 MB
Peak swap size 6.86 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:01:14 (74596): wrapper (7.9.26016): starting
00:01:14 (74596): 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
00:01:16 (74596): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:01:16 (74596): 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\12\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\12\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
00:38:04 (74596): C:/Windows/system32/cmd.exe exited; CPU time 2083.406250
00:38:04 (74596): 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: 59020969 bytes.
Dumping objects ->
{3835284} normal block at 0x000001E5D9519D70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835273} normal block at 0x000001E5D951AA20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001E5D951A2B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835251} normal block at 0x000001E5D951A470, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001E5D951A400, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835209} normal block at 0x000001E5DB15BE20, 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) : {3835196} normal block at 0x000001E5D94EE4F0, 8 bytes long.
 Data: <  &#165;&#217;&#229;   > 00 00 A5 D9 E5 01 00 00 
{3833971} normal block at 0x000001E5D94EE720, 8 bytes long.
 Data: <&#192;&#188;Q&#217;&#229;   > C0 BC 51 D9 E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001E5D94F3150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001E5D94E7310, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001E5D94F6D70, 16 bytes long.
 Data: <xyO&#217;&#229;           > 78 79 4F D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E5D94F6820, 16 bytes long.
 Data: <PyO&#217;&#229;           > 50 79 4F D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001E5D94F0990, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001E5D94F67D0, 16 bytes long.
 Data: <(yO&#217;&#229;           > 28 79 4F D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E5D94F6B40, 16 bytes long.
 Data: < yO&#217;&#229;           > 00 79 4F D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E5D94F6AA0, 16 bytes long.
 Data: <&#216;xO&#217;&#229;           > D8 78 4F D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E5D94F74F0, 16 bytes long.
 Data: <&#176;xO&#217;&#229;           > B0 78 4F D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E5D94F1A20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001E5D94F6780, 16 bytes long.
 Data: <&#232;&#251;M&#217;&#229;           > E8 FB 4D D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E5D94F07B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001E5D94F74A0, 16 bytes long.
 Data: <&#192;&#251;M&#217;&#229;           > C0 FB 4D D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E5D94F6690, 16 bytes long.
 Data: < &#251;M&#217;&#229;           > 98 FB 4D D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E5D94F66E0, 16 bytes long.
 Data: <p&#251;M&#217;&#229;           > 70 FB 4D D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E5D94F6C80, 16 bytes long.
 Data: <H&#251;M&#217;&#229;           > 48 FB 4D D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E5D94F72C0, 16 bytes long.
 Data: < &#251;M&#217;&#229;           > 20 FB 4D D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E5D94F75E0, 16 bytes long.
 Data: <&#248;&#250;M&#217;&#229;           > F8 FA 4D D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E5D94F08D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001E5D94F70E0, 16 bytes long.
 Data: <&#208;&#250;M&#217;&#229;           > D0 FA 4D D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E5D94DFAD0, 320 bytes long.
 Data: <&#224;pO&#217;&#229;   &#208; O&#217;&#229;   > E0 70 4F D9 E5 01 00 00 D0 08 4F D9 E5 01 00 00 
{281} normal block at 0x000001E5D94F7040, 16 bytes long.
 Data: < xO&#217;&#229;           > 90 78 4F D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E5D94F73B0, 16 bytes long.
 Data: <hxO&#217;&#229;           > 68 78 4F D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E5D94F0B70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001E5D94F7090, 16 bytes long.
 Data: <@xO&#217;&#229;           > 40 78 4F D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E5D94F0DB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001E5D94F7450, 16 bytes long.
 Data: < wO&#217;&#229;           > 88 77 4F D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E5D94F71D0, 16 bytes long.
 Data: <`wO&#217;&#229;           > 60 77 4F D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E5D94F7360, 16 bytes long.
 Data: <8wO&#217;&#229;           > 38 77 4F D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E5D94F6BE0, 16 bytes long.
 Data: < wO&#217;&#229;           > 10 77 4F D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E5D94F6F00, 16 bytes long.
 Data: <&#232;vO&#217;&#229;           > E8 76 4F D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E5D94F7400, 16 bytes long.
 Data: <&#192;vO&#217;&#229;           > C0 76 4F D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E5D94F6730, 16 bytes long.
 Data: <&#240; O&#217;&#229;           > F0 17 4F D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E5D94F17F0, 40 bytes long.
 Data: <0gO&#217;&#229;    &#190; &#219;&#229;   > 30 67 4F D9 E5 01 00 00 20 BE 15 DB E5 01 00 00 
{267} normal block at 0x000001E5D94F6CD0, 16 bytes long.
 Data: <&#160;vO&#217;&#229;           > A0 76 4F D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E5D94F7590, 16 bytes long.
 Data: <xvO&#217;&#229;           > 78 76 4F D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E5D94F0930, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001E5D94F6AF0, 16 bytes long.
 Data: <PvO&#217;&#229;           > 50 76 4F D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E5D94F7650, 992 bytes long.
 Data: <&#240;jO&#217;&#229;   0	O&#217;&#229;   > F0 6A 4F D9 E5 01 00 00 30 09 4F D9 E5 01 00 00 
{99} normal block at 0x000001E5D94F06F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001E5D94EE180, 16 bytes long.
 Data: <&#192; O&#217;&#229;           > C0 15 4F D9 E5 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001E5D94F15C0, 40 bytes long.
 Data: < &#225;N&#217;&#229;   &#240; O&#217;&#229;   > 80 E1 4E D9 E5 01 00 00 F0 06 4F D9 E5 01 00 00 
{76} normal block at 0x000001E5D94EEC20, 16 bytes long.
 Data: < &#234;&#171;`&#247;           > 80 EA AB 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001E5D94EE4A0, 16 bytes long.
 Data: <@&#233;&#171;`&#247;           > 40 E9 AB 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001E5D94EEDB0, 16 bytes long.
 Data: <&#248;W&#168;`&#247;           > F8 57 A8 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001E5D94EEC70, 16 bytes long.
 Data: <&#216;W&#168;`&#247;           > D8 57 A8 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E5D94EE400, 16 bytes long.
 Data: <P &#168;`&#247;           > 50 04 A8 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E5D94EE450, 16 bytes long.
 Data: <0 &#168;`&#247;           > 30 04 A8 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E5D94EE9A0, 16 bytes long.
 Data: <&#224; &#168;`&#247;           > E0 02 A8 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E5D94EED60, 16 bytes long.
 Data: <  &#168;`&#247;           > 10 04 A8 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E5D94EE950, 16 bytes long.
 Data: <p &#168;`&#247;           > 70 04 A8 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E5D94EE0E0, 16 bytes long.
 Data: < &#192;&#166;`&#247;           > 18 C0 A6 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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