Task 38684098

Name test_243-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND4623_0
Workunit 31625623
Created 27 Oct 2026, 14:42:37 UTC
Sent 27 Oct 2026, 14:42:49 UTC
Report deadline 1 Nov 2026, 14:42:49 UTC
Received 28 Oct 2026, 0:27:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 557886
Run time 3 hours 29 min 32 sec
CPU time 2 hours 49 min 54 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,377.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.52 MB
Peak swap size 3.71 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
22:00:53 (6680): wrapper (7.9.26016): starting
22:00:53 (6680): 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
22:01:02 (6680): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:01:02 (6680): 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\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 'C:\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
01:26:40 (6680): C:/Windows/system32/cmd.exe exited; CPU time 10194.000000
01:26:40 (6680): 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: 152465829 bytes.
Dumping objects ->
{3835663} normal block at 0x0000024A10070E80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835652} normal block at 0x0000024A10070F60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835641} normal block at 0x0000024A10071350, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835630} normal block at 0x0000024A10070940, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835619} normal block at 0x0000024A10071740, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835588} normal block at 0x0000024A10224E90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x0000024A1023D910, 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) : {3835574} normal block at 0x0000024A0E656FF0, 8 bytes long.
 Data: <    J   > 00 00 08 10 4A 02 00 00 
{3834732} normal block at 0x0000024A1023D860, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000024A0E656BE0, 8 bytes long.
 Data: <  ( J   > 90 1D 28 10 4A 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000024A0E661650, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024A0E64B100, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000024A0E6628C0, 16 bytes long.
 Data: <&#248;8f J           > F8 38 66 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024A0E6632C0, 16 bytes long.
 Data: <&#208;8f J           > D0 38 66 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024A0E65CF60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000024A0E662FA0, 16 bytes long.
 Data: <&#168;8f J           > A8 38 66 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024A0E662F00, 16 bytes long.
 Data: < 8f J           > 80 38 66 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024A0E662870, 16 bytes long.
 Data: <X8f J           > 58 38 66 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024A0E662820, 16 bytes long.
 Data: <08f J           > 30 38 66 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024A0E65B750, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000024A0E663180, 16 bytes long.
 Data: <&#216;]d J           > D8 5D 64 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024A0E65D7A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000024A0E662EB0, 16 bytes long.
 Data: <&#176;]d J           > B0 5D 64 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024A0E662E60, 16 bytes long.
 Data: < ]d J           > 88 5D 64 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024A0E662E10, 16 bytes long.
 Data: <`]d J           > 60 5D 64 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024A0E662B40, 16 bytes long.
 Data: <8]d J           > 38 5D 64 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024A0E6630E0, 16 bytes long.
 Data: < ]d J           > 10 5D 64 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024A0E6627D0, 16 bytes long.
 Data: <&#232;\d J           > E8 5C 64 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024A0E65D020, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000024A0E662AA0, 16 bytes long.
 Data: <&#192;\d J           > C0 5C 64 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024A0E645CC0, 320 bytes long.
 Data: <&#160;*f J    &#208;e J   > A0 2A 66 0E 4A 02 00 00 20 D0 65 0E 4A 02 00 00 
{272} normal block at 0x0000024A0E662A50, 16 bytes long.
 Data: < 8f J           > 10 38 66 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024A0E662A00, 16 bytes long.
 Data: <&#232;7f J           > E8 37 66 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024A0E65CBA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000024A0E662D20, 16 bytes long.
 Data: <&#192;7f J           > C0 37 66 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024A0E65D1A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000024A0E663270, 16 bytes long.
 Data: < 7f J           > 08 37 66 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024A0E662C80, 16 bytes long.
 Data: <&#224;6f J           > E0 36 66 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024A0E662D70, 16 bytes long.
 Data: <&#184;6f J           > B8 36 66 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024A0E6626E0, 16 bytes long.
 Data: < 6f J           > 90 36 66 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024A0E662690, 16 bytes long.
 Data: <h6f J           > 68 36 66 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024A0E662960, 16 bytes long.
 Data: <@6f J           > 40 36 66 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024A0E662640, 16 bytes long.
 Data: < &#181;e J           > 90 B5 65 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024A0E65B590, 40 bytes long.
 Data: <@&f J    N" J   > 40 26 66 0E 4A 02 00 00 90 4E 22 10 4A 02 00 00 
{258} normal block at 0x0000024A0E662910, 16 bytes long.
 Data: < 6f J           > 20 36 66 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024A0E662500, 16 bytes long.
 Data: <&#248;5f J           > F8 35 66 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024A0E65D6E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000024A0E663130, 16 bytes long.
 Data: <&#208;5f J           > D0 35 66 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000024A0E6635D0, 992 bytes long.
 Data: <01f J   &#224;&#214;e J   > 30 31 66 0E 4A 02 00 00 E0 D6 65 0E 4A 02 00 00 
{90} normal block at 0x0000024A0E65D380, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000024A0E656870, 16 bytes long.
 Data: <`&#179;e J           > 60 B3 65 0E 4A 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000024A0E65B360, 40 bytes long.
 Data: <phe J    &#211;e J   > 70 68 65 0E 4A 02 00 00 80 D3 65 0E 4A 02 00 00 
{67} normal block at 0x0000024A0E656DC0, 16 bytes long.
 Data: < &#234;@&#230;&#247;           > 80 EA 40 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024A0E6572C0, 16 bytes long.
 Data: <@&#233;@&#230;&#247;           > 40 E9 40 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024A0E657590, 16 bytes long.
 Data: <&#248;W=&#230;&#247;           > F8 57 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024A0E657400, 16 bytes long.
 Data: <&#216;W=&#230;&#247;           > D8 57 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024A0E657540, 16 bytes long.
 Data: <P =&#230;&#247;           > 50 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024A0E6574F0, 16 bytes long.
 Data: <0 =&#230;&#247;           > 30 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024A0E6566E0, 16 bytes long.
 Data: <&#224; =&#230;&#247;           > E0 02 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024A0E656FA0, 16 bytes long.
 Data: <  =&#230;&#247;           > 10 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024A0E656690, 16 bytes long.
 Data: <p =&#230;&#247;           > 70 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000024A0E6570E0, 16 bytes long.
 Data: < &#192;;&#230;&#247;           > 18 C0 3B E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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