Task 38667661

Name test_526-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND6658_0
Workunit 31610262
Created 25 Oct 2026, 8:53:54 UTC
Sent 25 Oct 2026, 8:54:01 UTC
Report deadline 30 Oct 2026, 8:54:01 UTC
Received 25 Oct 2026, 9:43:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636059
Run time 44 min 55 sec
CPU time 20 min 48 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,302.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 918.37 MB
Peak swap size 5.26 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.16.7</core_client_version>
<![CDATA[
<stderr_txt>
04:57:59 (27392): wrapper (7.9.26016): starting
04:57:59 (27392): 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
04:58:01 (27392): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:58:01 (27392): 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\1\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\1\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
05:40:09 (27392): C:/Windows/system32/cmd.exe exited; CPU time 1248.000000
05:40:09 (27392): called boinc_finish(0)
0 bytes in 0 Free Blocks.
524 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: 48550225 bytes.
Dumping objects ->
{3835646} normal block at 0x000001D73372D110, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x000001D73372D0A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835624} normal block at 0x000001D73372CC40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835613} normal block at 0x000001D731AF2960, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835602} normal block at 0x000001D731AF28F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835571} normal block at 0x000001D7336817D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835560} normal block at 0x000001D7336B2BB0, 134 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) : {3835557} normal block at 0x000001D731AE8ED0, 8 bytes long.
 Data: <  &#192;1&#215;   > 00 00 C0 31 D7 01 00 00 
{3834755} normal block at 0x000001D7336B2FC0, 134 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x000001D731AE8F20, 8 bytes long.
 Data: <p&#130;x3&#215;   > 70 82 78 33 D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001D731ADFEC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001D731ADE360, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001D731AF44A0, 16 bytes long.
 Data: <&#168;P&#175;1&#215;           > A8 50 AF 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D731AF3FF0, 16 bytes long.
 Data: < P&#175;1&#215;           > 80 50 AF 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D731AEDF10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001D731AF45E0, 16 bytes long.
 Data: <XP&#175;1&#215;           > 58 50 AF 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D731AF3FA0, 16 bytes long.
 Data: <0P&#175;1&#215;           > 30 50 AF 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D731AF3F00, 16 bytes long.
 Data: < P&#175;1&#215;           > 08 50 AF 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D731AF42C0, 16 bytes long.
 Data: <&#224;O&#175;1&#215;           > E0 4F AF 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D731AF2810, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001D731AF3EB0, 16 bytes long.
 Data: < &#188;&#173;1&#215;           > 08 BC AD 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D731AEE810, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001D731AF4AE0, 16 bytes long.
 Data: <&#224;&#187;&#173;1&#215;           > E0 BB AD 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D731AF4400, 16 bytes long.
 Data: <&#184;&#187;&#173;1&#215;           > B8 BB AD 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D731AF4220, 16 bytes long.
 Data: < &#187;&#173;1&#215;           > 90 BB AD 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D731AF4D10, 16 bytes long.
 Data: <h&#187;&#173;1&#215;           > 68 BB AD 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D731AF4A90, 16 bytes long.
 Data: <@&#187;&#173;1&#215;           > 40 BB AD 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D731AF40E0, 16 bytes long.
 Data: < &#187;&#173;1&#215;           > 18 BB AD 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D731AED910, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001D731AF49F0, 16 bytes long.
 Data: <&#240;&#186;&#173;1&#215;           > F0 BA AD 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D731ADBAF0, 320 bytes long.
 Data: <&#240;I&#175;1&#215;    &#217;&#174;1&#215;   > F0 49 AF 31 D7 01 00 00 10 D9 AE 31 D7 01 00 00 
{281} normal block at 0x000001D731AF3DC0, 16 bytes long.
 Data: <&#192;O&#175;1&#215;           > C0 4F AF 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D731AF4270, 16 bytes long.
 Data: < O&#175;1&#215;           > 98 4F AF 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D731AEDE50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001D731AF3E10, 16 bytes long.
 Data: <pO&#175;1&#215;           > 70 4F AF 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D731AEE6F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001D731AF49A0, 16 bytes long.
 Data: <&#184;N&#175;1&#215;           > B8 4E AF 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D731AF4950, 16 bytes long.
 Data: < N&#175;1&#215;           > 90 4E AF 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D731AF4CC0, 16 bytes long.
 Data: <hN&#175;1&#215;           > 68 4E AF 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D731AF4C20, 16 bytes long.
 Data: <@N&#175;1&#215;           > 40 4E AF 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D731AF48B0, 16 bytes long.
 Data: < N&#175;1&#215;           > 18 4E AF 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D731AF4860, 16 bytes long.
 Data: <&#240;M&#175;1&#215;           > F0 4D AF 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D731AF4BD0, 16 bytes long.
 Data: <&#160;'&#175;1&#215;           > A0 27 AF 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D731AF27A0, 40 bytes long.
 Data: <&#208;K&#175;1&#215;   &#208; h3&#215;   > D0 4B AF 31 D7 01 00 00 D0 17 68 33 D7 01 00 00 
{267} normal block at 0x000001D731AF46D0, 16 bytes long.
 Data: <&#208;M&#175;1&#215;           > D0 4D AF 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D731AF4450, 16 bytes long.
 Data: <&#168;M&#175;1&#215;           > A8 4D AF 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D731AEE2D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001D731AF3E60, 16 bytes long.
 Data: < M&#175;1&#215;           > 80 4D AF 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D731AF4D80, 992 bytes long.
 Data: <`>&#175;1&#215;   &#208;&#226;&#174;1&#215;   > 60 3E AF 31 D7 01 00 00 D0 E2 AE 31 D7 01 00 00 
{99} normal block at 0x000001D731AEDEB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001D731AE9470, 16 bytes long.
 Data: <&#208;)&#175;1&#215;           > D0 29 AF 31 D7 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001D731AF29D0, 40 bytes long.
 Data: <p&#148;&#174;1&#215;   &#176;&#222;&#174;1&#215;   > 70 94 AE 31 D7 01 00 00 B0 DE AE 31 D7 01 00 00 
{76} normal block at 0x000001D731AE8CF0, 16 bytes long.
 Data: < &#234;ld&#247;           > 80 EA 6C 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001D731AE96A0, 16 bytes long.
 Data: <@&#233;ld&#247;           > 40 E9 6C 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D731AE9510, 16 bytes long.
 Data: <&#248;Wid&#247;           > F8 57 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D731AE9330, 16 bytes long.
 Data: <&#216;Wid&#247;           > D8 57 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D731AE8B60, 16 bytes long.
 Data: <P id&#247;           > 50 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D731AE95B0, 16 bytes long.
 Data: <0 id&#247;           > 30 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D731AE9380, 16 bytes long.
 Data: <&#224; id&#247;           > E0 02 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D731AE8D40, 16 bytes long.
 Data: <  id&#247;           > 10 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D731AE8E80, 16 bytes long.
 Data: <p id&#247;           > 70 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D731AE8E30, 16 bytes long.
 Data: < &#192;gd&#247;           > 18 C0 67 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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