Task 38659034

Name test_1173-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND0074_0
Workunit 31602590
Created 24 Oct 2026, 13:13:54 UTC
Sent 24 Oct 2026, 14:30:10 UTC
Report deadline 29 Oct 2026, 14:30:10 UTC
Received 24 Oct 2026, 15:14:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556534
Run time 40 min 42 sec
CPU time 36 min 11 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 688.55 MB
Peak swap size 5.35 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:35:45 (29612): wrapper (7.9.26016): starting
16:35:45 (29612): 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
16:35:49 (29612): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:35:49 (29612): 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
17:14:30 (29612): C:/Windows/system32/cmd.exe exited; CPU time 2171.718750
17:14:30 (29612): 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: 53520530 bytes.
Dumping objects ->
{3835369} normal block at 0x000001CE135BC950, 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 0x000001CE135BCAA0, 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 0x000001CE135BC8E0, 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 0x000001CE135BC1E0, 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 0x000001CE135BC870, 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 0x000001CE150FD5F0, 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 0x000001CE15113450, 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 0x000001CE1358C7B0, 8 bytes long.
 Data: <  R &#206;   > 00 00 52 13 CE 01 00 00 
{3834623} normal block at 0x000001CE15112690, 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 0x000001CE1358BBD0, 8 bytes long.
 Data: < %  &#206;   > 00 25 16 15 CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000001CE13594E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001CE13599240, 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 0x000001CE13598EF0, 16 bytes long.
 Data: < KY &#206;           > 18 4B 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001CE13598E00, 16 bytes long.
 Data: <&#240;JY &#206;           > F0 4A 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001CE1358A240, 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 0x000001CE13598B30, 16 bytes long.
 Data: <&#200;JY &#206;           > C8 4A 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001CE13598900, 16 bytes long.
 Data: <&#160;JY &#206;           > A0 4A 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001CE135989A0, 16 bytes long.
 Data: <xJY &#206;           > 78 4A 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001CE13598270, 16 bytes long.
 Data: <PJY &#206;           > 50 4A 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001CE13595260, 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 0x000001CE135980E0, 16 bytes long.
 Data: <(EY &#206;           > 28 45 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001CE13589D00, 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 0x000001CE13598C20, 16 bytes long.
 Data: < EY &#206;           > 00 45 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CE13598220, 16 bytes long.
 Data: <&#216;DY &#206;           > D8 44 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CE13598590, 16 bytes long.
 Data: <&#176;DY &#206;           > B0 44 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CE13598BD0, 16 bytes long.
 Data: < DY &#206;           > 88 44 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CE13598A40, 16 bytes long.
 Data: <`DY &#206;           > 60 44 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CE13598720, 16 bytes long.
 Data: <8DY &#206;           > 38 44 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CE1358A6C0, 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 0x000001CE13598AE0, 16 bytes long.
 Data: < DY &#206;           > 10 44 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CE13594410, 320 bytes long.
 Data: <&#224;&#138;Y &#206;   &#192;&#166;X &#206;   > E0 8A 59 13 CE 01 00 00 C0 A6 58 13 CE 01 00 00 
{290} normal block at 0x000001CE13598950, 16 bytes long.
 Data: <0JY &#206;           > 30 4A 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CE135982C0, 16 bytes long.
 Data: < JY &#206;           > 08 4A 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CE1358A5A0, 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 0x000001CE13598860, 16 bytes long.
 Data: <&#224;IY &#206;           > E0 49 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CE135899A0, 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 0x000001CE135988B0, 16 bytes long.
 Data: <(IY &#206;           > 28 49 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CE135987C0, 16 bytes long.
 Data: < IY &#206;           > 00 49 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CE13598DB0, 16 bytes long.
 Data: <&#216;HY &#206;           > D8 48 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CE13598540, 16 bytes long.
 Data: <&#176;HY &#206;           > B0 48 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CE13598810, 16 bytes long.
 Data: < HY &#206;           > 88 48 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CE135984F0, 16 bytes long.
 Data: <`HY &#206;           > 60 48 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CE135986D0, 16 bytes long.
 Data: <&#240;QY &#206;           > F0 51 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CE135951F0, 40 bytes long.
 Data: <&#208;&#134;Y &#206;   &#240;&#213;  &#206;   > D0 86 59 13 CE 01 00 00 F0 D5 0F 15 CE 01 00 00 
{276} normal block at 0x000001CE13598360, 16 bytes long.
 Data: <@HY &#206;           > 40 48 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CE13598090, 16 bytes long.
 Data: < HY &#206;           > 18 48 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CE1358A660, 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 0x000001CE13598EA0, 16 bytes long.
 Data: <&#240;GY &#206;           > F0 47 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CE135947F0, 992 bytes long.
 Data: <&#160;&#142;Y &#206;   `&#166;X &#206;   > A0 8E 59 13 CE 01 00 00 60 A6 58 13 CE 01 00 00 
{108} normal block at 0x000001CE1358A0C0, 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 0x000001CE1358BE50, 16 bytes long.
 Data: < XY &#206;           > 10 58 59 13 CE 01 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x000001CE13595810, 40 bytes long.
 Data: <P&#190;X &#206;   &#192;&#160;X &#206;   > 50 BE 58 13 CE 01 00 00 C0 A0 58 13 CE 01 00 00 
{85} normal block at 0x000001CE1358C6C0, 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 0x000001CE1358BD10, 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 0x000001CE1358BFE0, 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 0x000001CE1358BC70, 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 0x000001CE1358BCC0, 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 0x000001CE1358BB30, 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 0x000001CE1358C120, 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 0x000001CE1358BA40, 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 0x000001CE1358BAE0, 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 0x000001CE1358C760, 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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