Task 38682679

Name test_27-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND4389_0
Workunit 31624276
Created 27 Oct 2026, 8:38:00 UTC
Sent 27 Oct 2026, 8:38:05 UTC
Report deadline 1 Nov 2026, 8:38:05 UTC
Received 27 Oct 2026, 8:56:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651312
Run time 17 min 10 sec
CPU time 15 min 57 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 56,279.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.05 MB
Peak swap size 10.02 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:38:49 (19112): wrapper (7.9.26016): starting
03:38:49 (19112): 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
03:38:50 (19112): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:38:50 (19112): 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\15\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\15\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
03:55:42 (19112): C:/Windows/system32/cmd.exe exited; CPU time 957.765625
03:55:42 (19112): called boinc_finish(0)
0 bytes in 0 Free Blocks.
526 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: 21834271 bytes.
Dumping objects ->
{3835289} normal block at 0x0000026B1E875820, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x0000026B1E875740, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x0000026B1E8756D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835256} normal block at 0x0000026B1E875580, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x0000026B1E8754A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835214} normal block at 0x0000026B2059A470, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000026B1E8CE3E0, 135 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) : {3835200} normal block at 0x0000026B1E870A50, 8 bytes long.
 Data: <  &#132; k   > 00 00 84 1E 6B 02 00 00 
{3834577} normal block at 0x0000026B1E8CDD60, 135 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000026B1E870280, 8 bytes long.
 Data: <`&#227;J k   > 60 E3 4A 20 6B 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000026B1E871150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026B1E85F420, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000026B1E876D10, 16 bytes long.
 Data: <hb&#135; k           > 68 62 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026B1E876770, 16 bytes long.
 Data: <@b&#135; k           > 40 62 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026B1E86F870, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000026B1E876900, 16 bytes long.
 Data: < b&#135; k           > 18 62 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026B1E876F40, 16 bytes long.
 Data: <&#240;a&#135; k           > F0 61 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026B1E876450, 16 bytes long.
 Data: <&#200;a&#135; k           > C8 61 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026B1E876C70, 16 bytes long.
 Data: <&#160;a&#135; k           > A0 61 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026B1E875900, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000026B1E8769A0, 16 bytes long.
 Data: <8S&#135; k           > 38 53 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026B1E86EF70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000026B1E876BD0, 16 bytes long.
 Data: < S&#135; k           > 10 53 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026B1E8767C0, 16 bytes long.
 Data: <&#232;R&#135; k           > E8 52 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026B1E876680, 16 bytes long.
 Data: <&#192;R&#135; k           > C0 52 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026B1E8770D0, 16 bytes long.
 Data: < R&#135; k           > 98 52 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026B1E877120, 16 bytes long.
 Data: <pR&#135; k           > 70 52 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026B1E8772B0, 16 bytes long.
 Data: <HR&#135; k           > 48 52 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026B1E86FB70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000026B1E876B80, 16 bytes long.
 Data: < R&#135; k           > 20 52 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026B1E875220, 320 bytes long.
 Data: < k&#135; k   p&#251;&#134; k   > 80 6B 87 1E 6B 02 00 00 70 FB 86 1E 6B 02 00 00 
{273} normal block at 0x0000026B1E876D60, 16 bytes long.
 Data: < a&#135; k           > 80 61 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026B1E8766D0, 16 bytes long.
 Data: <Xa&#135; k           > 58 61 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026B1E86FDB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000026B1E876C20, 16 bytes long.
 Data: <0a&#135; k           > 30 61 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026B1E86EF10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000026B1E876630, 16 bytes long.
 Data: <x`&#135; k           > 78 60 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026B1E876B30, 16 bytes long.
 Data: <P`&#135; k           > 50 60 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026B1E8764F0, 16 bytes long.
 Data: <(`&#135; k           > 28 60 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026B1E876860, 16 bytes long.
 Data: < `&#135; k           > 00 60 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026B1E8705F0, 16 bytes long.
 Data: <&#216;_&#135; k           > D8 5F 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026B1E870050, 16 bytes long.
 Data: <&#176;_&#135; k           > B0 5F 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026B1E870000, 16 bytes long.
 Data: <&#224;Y&#135; k           > E0 59 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026B1E8759E0, 40 bytes long.
 Data: <  &#135; k   p&#164;Y k   > 00 00 87 1E 6B 02 00 00 70 A4 59 20 6B 02 00 00 
{259} normal block at 0x0000026B1E870AF0, 16 bytes long.
 Data: < _&#135; k           > 90 5F 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026B1E870550, 16 bytes long.
 Data: <h_&#135; k           > 68 5F 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026B1E86F630, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000026B1E8707D0, 16 bytes long.
 Data: <@_&#135; k           > 40 5F 87 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000026B1E875F40, 992 bytes long.
 Data: <&#208; &#135; k   0&#246;&#134; k   > D0 07 87 1E 6B 02 00 00 30 F6 86 1E 6B 02 00 00 
{91} normal block at 0x0000026B1E86FB10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000026B1E870D20, 16 bytes long.
 Data: <p&#216;&#133; k           > 70 D8 85 1E 6B 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000026B1E85D870, 40 bytes long.
 Data: <  &#135; k    &#251;&#134; k   > 20 0D 87 1E 6B 02 00 00 10 FB 86 1E 6B 02 00 00 
{68} normal block at 0x0000026B1E870730, 16 bytes long.
 Data: < &#234;&#140; &#247;           > 80 EA 8C 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026B1E870C30, 16 bytes long.
 Data: <@&#233;&#140; &#247;           > 40 E9 8C 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026B1E86FF10, 16 bytes long.
 Data: <&#248;W&#137; &#247;           > F8 57 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026B1E870500, 16 bytes long.
 Data: <&#216;W&#137; &#247;           > D8 57 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026B1E8708C0, 16 bytes long.
 Data: <P &#137; &#247;           > 50 04 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026B1E870870, 16 bytes long.
 Data: <0 &#137; &#247;           > 30 04 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026B1E8704B0, 16 bytes long.
 Data: <&#224; &#137; &#247;           > E0 02 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026B1E8705A0, 16 bytes long.
 Data: <  &#137; &#247;           > 10 04 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026B1E870460, 16 bytes long.
 Data: <p &#137; &#247;           > 70 04 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026B1E870190, 16 bytes long.
 Data: < &#192;&#135; &#247;           > 18 C0 87 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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