Task 38661261

Name test_816-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND8019_0
Workunit 31604689
Created 24 Oct 2026, 15:28:45 UTC
Sent 24 Oct 2026, 15:39:16 UTC
Report deadline 29 Oct 2026, 15:39:16 UTC
Received 24 Oct 2026, 22:53:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618813
Run time 30 min 53 sec
CPU time 29 min 55 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 86,019.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.66 MB
Peak swap size 13.18 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:11:19 (73108): wrapper (7.9.26016): starting
12:11:19 (73108): 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
12:11:20 (73108): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:11:20 (73108): 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
12:41:16 (73108): C:/Windows/system32/cmd.exe exited; CPU time 1795.671875
12:41:16 (73108): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 57299031 bytes.
Dumping objects ->
{3835426} normal block at 0x000001AE2C9B07D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835415} normal block at 0x000001AE2C9B1170, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835404} normal block at 0x000001AE2C9B11E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835393} normal block at 0x000001AE2C9B0990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x000001AE2C9B14F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835351} normal block at 0x000001AE2AC4F470, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835340} normal block at 0x000001AE2AC84C60, 140 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) : {3835337} normal block at 0x000001AE2AC1D4C0, 8 bytes long.
 Data: <  g,&#174;   > 00 00 67 2C AE 01 00 00 
{3834683} normal block at 0x000001AE2AC84AC0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834035} normal block at 0x000001AE2AC1D740, 8 bytes long.
 Data: <&#224; &#197;*&#174;   > E0 13 C5 2A AE 01 00 00 
..\zip\boinc_zip.cpp(122) : {349} normal block at 0x000001AE2AC14040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{334} normal block at 0x000001AE2AC15090, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{333} normal block at 0x000001AE2AC2B3F0, 16 bytes long.
 Data: < &#140;&#194;*&#174;           > 18 8C C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{332} normal block at 0x000001AE2AC2B530, 16 bytes long.
 Data: <&#240;&#139;&#194;*&#174;           > F0 8B C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{331} normal block at 0x000001AE2AC25310, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{330} normal block at 0x000001AE2AC2B8A0, 16 bytes long.
 Data: <&#200;&#139;&#194;*&#174;           > C8 8B C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{329} normal block at 0x000001AE2AC2B440, 16 bytes long.
 Data: <&#160;&#139;&#194;*&#174;           > A0 8B C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{328} normal block at 0x000001AE2AC2BFD0, 16 bytes long.
 Data: <x&#139;&#194;*&#174;           > 78 8B C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{327} normal block at 0x000001AE2AC2B350, 16 bytes long.
 Data: <P&#139;&#194;*&#174;           > 50 8B C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{326} normal block at 0x000001AE2AC24AB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{325} normal block at 0x000001AE2AC2BD50, 16 bytes long.
 Data: <(&#142;&#194;*&#174;           > 28 8E C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{324} normal block at 0x000001AE2AC25130, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{323} normal block at 0x000001AE2AC2B850, 16 bytes long.
 Data: < &#142;&#194;*&#174;           > 00 8E C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x000001AE2AC2B4E0, 16 bytes long.
 Data: <&#216; &#194;*&#174;           > D8 8D C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{320} normal block at 0x000001AE2AC2B760, 16 bytes long.
 Data: <&#176; &#194;*&#174;           > B0 8D C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{319} normal block at 0x000001AE2AC2BC60, 16 bytes long.
 Data: <  &#194;*&#174;           > 88 8D C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x000001AE2AC2B5D0, 16 bytes long.
 Data: <` &#194;*&#174;           > 60 8D C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{317} normal block at 0x000001AE2AC2B710, 16 bytes long.
 Data: <8 &#194;*&#174;           > 38 8D C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{316} normal block at 0x000001AE2AC25AF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{315} normal block at 0x000001AE2AC2BBC0, 16 bytes long.
 Data: <  &#194;*&#174;           > 10 8D C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x000001AE2AC28D10, 320 bytes long.
 Data: <&#192;&#187;&#194;*&#174;   &#240;Z&#194;*&#174;   > C0 BB C2 2A AE 01 00 00 F0 5A C2 2A AE 01 00 00 
{313} normal block at 0x000001AE2AC2B2B0, 16 bytes long.
 Data: <0&#139;&#194;*&#174;           > 30 8B C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000001AE2AC2B9E0, 16 bytes long.
 Data: < &#139;&#194;*&#174;           > 08 8B C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001AE2AC259D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{310} normal block at 0x000001AE2AC2B260, 16 bytes long.
 Data: <&#224;&#138;&#194;*&#174;           > E0 8A C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001AE2AC25EB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{308} normal block at 0x000001AE2AC2B1C0, 16 bytes long.
 Data: <(&#138;&#194;*&#174;           > 28 8A C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001AE2AC2B170, 16 bytes long.
 Data: < &#138;&#194;*&#174;           > 00 8A C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001AE2AC2B120, 16 bytes long.
 Data: <&#216;&#137;&#194;*&#174;           > D8 89 C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001AE2AC2BEE0, 16 bytes long.
 Data: <&#176;&#137;&#194;*&#174;           > B0 89 C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001AE2AC2BE90, 16 bytes long.
 Data: < &#137;&#194;*&#174;           > 88 89 C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001AE2AC2C020, 16 bytes long.
 Data: <`&#137;&#194;*&#174;           > 60 89 C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001AE2AC2B6C0, 16 bytes long.
 Data: < K&#194;*&#174;           > 20 4B C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001AE2AC24B20, 40 bytes long.
 Data: <&#192;&#182;&#194;*&#174;   p&#244;&#196;*&#174;   > C0 B6 C2 2A AE 01 00 00 70 F4 C4 2A AE 01 00 00 
{299} normal block at 0x000001AE2AC2BCB0, 16 bytes long.
 Data: <@&#137;&#194;*&#174;           > 40 89 C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001AE2AC2BC10, 16 bytes long.
 Data: < &#137;&#194;*&#174;           > 18 89 C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001AE2AC254F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{296} normal block at 0x000001AE2AC2BB20, 16 bytes long.
 Data: <&#240; &#194;*&#174;           > F0 88 C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AE2AC288F0, 992 bytes long.
 Data: < &#187;&#194;*&#174;   &#240;T&#194;*&#174;   > 20 BB C2 2A AE 01 00 00 F0 54 C2 2A AE 01 00 00 
{131} normal block at 0x000001AE2AC251F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{130} normal block at 0x000001AE2AC1D470, 16 bytes long.
 Data: <@J&#194;*&#174;           > 40 4A C2 2A AE 01 00 00 00 00 00 00 00 00 00 00 
{129} normal block at 0x000001AE2AC24A40, 40 bytes long.
 Data: <p&#212;&#193;*&#174;   &#240;Q&#194;*&#174;   > 70 D4 C1 2A AE 01 00 00 F0 51 C2 2A AE 01 00 00 
{108} normal block at 0x000001AE2AC1DD80, 16 bytes long.
 Data: < &#234;&#134; &#247;           > 80 EA 86 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{107} normal block at 0x000001AE2AC1D380, 16 bytes long.
 Data: <@&#233;&#134; &#247;           > 40 E9 86 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x000001AE2AC1D5B0, 16 bytes long.
 Data: <&#248;W&#131; &#247;           > F8 57 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000001AE2AC1DD30, 16 bytes long.
 Data: <&#216;W&#131; &#247;           > D8 57 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000001AE2AC1DFB0, 16 bytes long.
 Data: <P &#131; &#247;           > 50 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x000001AE2AC1D330, 16 bytes long.
 Data: <0 &#131; &#247;           > 30 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x000001AE2AC1DA10, 16 bytes long.
 Data: <&#224; &#131; &#247;           > E0 02 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{101} normal block at 0x000001AE2AC1D3D0, 16 bytes long.
 Data: <  &#131; &#247;           > 10 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000001AE2AC1DB50, 16 bytes long.
 Data: <p &#131; &#247;           > 70 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001AE2AC1E050, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 81 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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