Task 38667892

Name test_55-GPUGRID_TEST_ATM_40STEP_20261023-10-40-RND9258_0
Workunit 31610471
Created 25 Oct 2026, 9:50:36 UTC
Sent 25 Oct 2026, 9:50:44 UTC
Report deadline 30 Oct 2026, 9:50:44 UTC
Received 25 Oct 2026, 10:32:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 429162
Run time 40 min 58 sec
CPU time 37 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,278.76 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 684.35 MB
Peak swap size 3.83 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:52:46 (4612): wrapper (7.9.26016): starting
10:52:46 (4612): 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
10:52:48 (4612): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:52:48 (4612): 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\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 'D:\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
11:32:01 (4612): C:/Windows/system32/cmd.exe exited; CPU time 2258.968750
11:32:01 (4612): 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: 38359446 bytes.
Dumping objects ->
{3835280} normal block at 0x00000147826A0990, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x00000147826A0CA0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x00000147826A16B0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x00000147826A11E0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x00000147826A0A70, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x000001478280D590, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000001478280E840, 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) : {3835191} normal block at 0x0000014780CA7E70, 8 bytes long.
 Data: <  &#199; G   > 00 00 C7 80 47 01 00 00 
{3834566} normal block at 0x000001478280F1A0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000014780CA80F0, 8 bytes long.
 Data: < %&#139;&#130;G   > 80 25 8B 82 47 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000014780CB29B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000014780C9D590, 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 0x0000014780CB4300, 16 bytes long.
 Data: <&#232;O&#203; G           > E8 4F CB 80 47 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000014780CB4260, 16 bytes long.
 Data: <&#192;O&#203; G           > C0 4F CB 80 47 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014780CAC5E0, 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 0x0000014780CB3B80, 16 bytes long.
 Data: < O&#203; G           > 98 4F CB 80 47 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014780CB3DB0, 16 bytes long.
 Data: <pO&#203; G           > 70 4F CB 80 47 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014780CB4350, 16 bytes long.
 Data: <HO&#203; G           > 48 4F CB 80 47 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014780CB3CC0, 16 bytes long.
 Data: < O&#203; G           > 20 4F CB 80 47 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014780CAD690, 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 0x0000014780CB4850, 16 bytes long.
 Data: <H&#192;&#201; G           > 48 C0 C9 80 47 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014780CAC580, 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 0x0000014780CB4800, 16 bytes long.
 Data: < &#192;&#201; G           > 20 C0 C9 80 47 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014780CB4210, 16 bytes long.
 Data: <&#248;&#191;&#201; G           > F8 BF C9 80 47 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014780CB3E50, 16 bytes long.
 Data: <&#208;&#191;&#201; G           > D0 BF C9 80 47 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014780CB46C0, 16 bytes long.
 Data: <&#168;&#191;&#201; G           > A8 BF C9 80 47 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014780CB47B0, 16 bytes long.
 Data: < &#191;&#201; G           > 80 BF C9 80 47 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014780CB3AE0, 16 bytes long.
 Data: <X&#191;&#201; G           > 58 BF C9 80 47 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014780CAC520, 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 0x0000014780CB3A90, 16 bytes long.
 Data: <0&#191;&#201; G           > 30 BF C9 80 47 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014780C9BF30, 320 bytes long.
 Data: < :&#203; G    &#197;&#202; G   > 90 3A CB 80 47 01 00 00 20 C5 CA 80 47 01 00 00 
{275} normal block at 0x0000014780CB4080, 16 bytes long.
 Data: < O&#203; G           > 00 4F CB 80 47 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014780CB3A40, 16 bytes long.
 Data: <&#216;N&#203; G           > D8 4E CB 80 47 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014780CAD1E0, 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 0x0000014780CB4670, 16 bytes long.
 Data: <&#176;N&#203; G           > B0 4E CB 80 47 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014780CAD180, 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 0x0000014780CB3E00, 16 bytes long.
 Data: <&#248;M&#203; G           > F8 4D CB 80 47 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014780CB42B0, 16 bytes long.
 Data: <&#208;M&#203; G           > D0 4D CB 80 47 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014780CB4620, 16 bytes long.
 Data: <&#168;M&#203; G           > A8 4D CB 80 47 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014780CB41C0, 16 bytes long.
 Data: < M&#203; G           > 80 4D CB 80 47 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014780CB4530, 16 bytes long.
 Data: <XM&#203; G           > 58 4D CB 80 47 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014780CB4760, 16 bytes long.
 Data: <0M&#203; G           > 30 4D CB 80 47 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014780CB4440, 16 bytes long.
 Data: <P&#216;&#202; G           > 50 D8 CA 80 47 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014780CAD850, 40 bytes long.
 Data: <@D&#203; G    &#213; &#130;G   > 40 44 CB 80 47 01 00 00 90 D5 80 82 47 01 00 00 
{261} normal block at 0x0000014780CB39A0, 16 bytes long.
 Data: < M&#203; G           > 10 4D CB 80 47 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000014780CB4120, 16 bytes long.
 Data: <&#232;L&#203; G           > E8 4C CB 80 47 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000014780CACBE0, 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 0x0000014780CB40D0, 16 bytes long.
 Data: <&#192;L&#203; G           > C0 4C CB 80 47 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000014780CB4CC0, 992 bytes long.
 Data: <&#208;@&#203; G   &#224;&#203;&#202; G   > D0 40 CB 80 47 01 00 00 E0 CB CA 80 47 01 00 00 
{93} normal block at 0x0000014780CAC640, 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 0x0000014780CA7E20, 16 bytes long.
 Data: < &#215;&#202; G           > 00 D7 CA 80 47 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000014780CAD700, 40 bytes long.
 Data: < ~&#202; G   @&#198;&#202; G   > 20 7E CA 80 47 01 00 00 40 C6 CA 80 47 01 00 00 
{70} normal block at 0x0000014780CA7CE0, 16 bytes long.
 Data: < &#234;.E&#247;           > 80 EA 2E 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000014780CA7C90, 16 bytes long.
 Data: <@&#233;.E&#247;           > 40 E9 2E 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014780CA7BF0, 16 bytes long.
 Data: <&#248;W+E&#247;           > F8 57 2B 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014780CA7B50, 16 bytes long.
 Data: <&#216;W+E&#247;           > D8 57 2B 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014780CA7BA0, 16 bytes long.
 Data: <P +E&#247;           > 50 04 2B 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014780CA7B00, 16 bytes long.
 Data: <0 +E&#247;           > 30 04 2B 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014780CA84B0, 16 bytes long.
 Data: <&#224; +E&#247;           > E0 02 2B 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014780CA7740, 16 bytes long.
 Data: <  +E&#247;           > 10 04 2B 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014780CA7970, 16 bytes long.
 Data: <p +E&#247;           > 70 04 2B 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000014780CA82D0, 16 bytes long.
 Data: < &#192;)E&#247;           > 18 C0 29 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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