Task 38665573

Name test_587-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND2405_1
Workunit 31608442
Created 25 Oct 2026, 1:13:22 UTC
Sent 25 Oct 2026, 1:26:29 UTC
Report deadline 30 Oct 2026, 1:26:29 UTC
Received 25 Oct 2026, 9:40:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618813
Run time 4 hours 38 min 53 sec
CPU time 4 hours 38 min 53 sec
Validate state Valid
Credit 600,000.00
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 731.02 MB
Peak swap size 13.19 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:06:17 (68228): wrapper (7.9.26016): starting
01:06:17 (68228): 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
01:06:18 (68228): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:06:18 (68228): 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
05:40:26 (68228): C:/Windows/system32/cmd.exe exited; CPU time 16733.453125
05:40:26 (68228): 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: 523366589 bytes.
Dumping objects ->
{3835426} normal block at 0x0000022A3E09E810, 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 0x0000022A3E09E960, 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 0x0000022A3E09E7A0, 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 0x0000022A3E09E5E0, 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 0x0000022A3E09E2D0, 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 0x0000022A3FCE0ED0, 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 0x0000022A3E0D5130, 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 0x0000022A3E06CAE0, 8 bytes long.
 Data: <   >*   > 00 00 02 3E 2A 02 00 00 
{3834683} normal block at 0x0000022A3E0D4770, 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 0x0000022A3E06CD10, 8 bytes long.
 Data: <&#224;) >*   > E0 29 0A 3E 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {349} normal block at 0x0000022A3E05DD30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{334} normal block at 0x0000022A3E064800, 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 0x0000022A3E07BF60, 16 bytes long.
 Data: <h} >*           > 68 7D 07 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{332} normal block at 0x0000022A3E07BEC0, 16 bytes long.
 Data: <@} >*           > 40 7D 07 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{331} normal block at 0x0000022A3E0742F0, 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 0x0000022A3E07BE70, 16 bytes long.
 Data: < } >*           > 18 7D 07 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{329} normal block at 0x0000022A3E07B510, 16 bytes long.
 Data: <&#240;| >*           > F0 7C 07 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{328} normal block at 0x0000022A3E07B0B0, 16 bytes long.
 Data: <&#200;| >*           > C8 7C 07 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{327} normal block at 0x0000022A3E07BC40, 16 bytes long.
 Data: <&#160;| >*           > A0 7C 07 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{326} normal block at 0x0000022A3E078A50, 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 0x0000022A3E07B060, 16 bytes long.
 Data: <&#232;  >*           > E8 1F 06 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{324} normal block at 0x0000022A3E074470, 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 0x0000022A3E07BBA0, 16 bytes long.
 Data: <&#192;  >*           > C0 1F 06 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x0000022A3E07BA60, 16 bytes long.
 Data: <   >*           > 98 1F 06 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{320} normal block at 0x0000022A3E07BF10, 16 bytes long.
 Data: <p  >*           > 70 1F 06 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{319} normal block at 0x0000022A3E07B5B0, 16 bytes long.
 Data: <H  >*           > 48 1F 06 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x0000022A3E07BA10, 16 bytes long.
 Data: <   >*           > 20 1F 06 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{317} normal block at 0x0000022A3E07B380, 16 bytes long.
 Data: <&#248;  >*           > F8 1E 06 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{316} normal block at 0x0000022A3E073B70, 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 0x0000022A3E07BE20, 16 bytes long.
 Data: <&#208;  >*           > D0 1E 06 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x0000022A3E061ED0, 320 bytes long.
 Data: < &#190; >*   p; >*   > 20 BE 07 3E 2A 02 00 00 70 3B 07 3E 2A 02 00 00 
{313} normal block at 0x0000022A3E07BCE0, 16 bytes long.
 Data: < | >*           > 80 7C 07 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x0000022A3E07B9C0, 16 bytes long.
 Data: <X| >*           > 58 7C 07 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000022A3E073FF0, 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 0x0000022A3E07B970, 16 bytes long.
 Data: <0| >*           > 30 7C 07 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000022A3E074290, 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 0x0000022A3E07BC90, 16 bytes long.
 Data: <x{ >*           > 78 7B 07 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000022A3E07B3D0, 16 bytes long.
 Data: <P{ >*           > 50 7B 07 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000022A3E07BB50, 16 bytes long.
 Data: <({ >*           > 28 7B 07 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000022A3E07B4C0, 16 bytes long.
 Data: < { >*           > 00 7B 07 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000022A3E07B8D0, 16 bytes long.
 Data: <&#216;z >*           > D8 7A 07 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000022A3E07B830, 16 bytes long.
 Data: <&#176;z >*           > B0 7A 07 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000022A3E07B240, 16 bytes long.
 Data: < &#140; >*           > 80 8C 07 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000022A3E078C80, 40 bytes long.
 Data: <@&#178; >*   &#208; &#206;?*   > 40 B2 07 3E 2A 02 00 00 D0 0E CE 3F 2A 02 00 00 
{299} normal block at 0x0000022A3E07B010, 16 bytes long.
 Data: < z >*           > 90 7A 07 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022A3E07B2E0, 16 bytes long.
 Data: <hz >*           > 68 7A 07 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022A3E074830, 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 0x0000022A3E07BD80, 16 bytes long.
 Data: <@z >*           > 40 7A 07 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022A3E077A40, 992 bytes long.
 Data: < &#189; >*   0H >*   > 80 BD 07 3E 2A 02 00 00 30 48 07 3E 2A 02 00 00 
{131} normal block at 0x0000022A3E074710, 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 0x0000022A3E06D440, 16 bytes long.
 Data: <p&#137; >*           > 70 89 07 3E 2A 02 00 00 00 00 00 00 00 00 00 00 
{129} normal block at 0x0000022A3E078970, 40 bytes long.
 Data: <@&#212; >*    G >*   > 40 D4 06 3E 2A 02 00 00 10 47 07 3E 2A 02 00 00 
{108} normal block at 0x0000022A3E06D350, 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 0x0000022A3E06CEF0, 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 0x0000022A3E06CC20, 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 0x0000022A3E06D300, 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 0x0000022A3E06CE00, 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 0x0000022A3E06D0D0, 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 0x0000022A3E06CA40, 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 0x0000022A3E06CEA0, 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 0x0000022A3E06D2B0, 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 0x0000022A3E06D530, 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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