Task 38657697

Name test_853-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND7760_0
Workunit 31601327
Created 24 Oct 2026, 11:56:10 UTC
Sent 24 Oct 2026, 12:04:08 UTC
Report deadline 29 Oct 2026, 12:04:08 UTC
Received 24 Oct 2026, 14:47:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652152
Run time 1 hours 11 min 25 sec
CPU time 1 hours 3 min 24 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,462.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 680.70 MB
Peak swap size 5.26 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:38:18 (6860): wrapper (7.9.26016): starting
09:38:18 (6860): 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
09:38:21 (6860): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:38:21 (6860): 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\12\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\12\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
10:46:55 (6860): C:/Windows/system32/cmd.exe exited; CPU time 3804.796875
10:46:55 (6860): 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: 63855051 bytes.
Dumping objects ->
{3835310} normal block at 0x000002539E071960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x000002539E071650, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000002539E071B20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x000002539E071880, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000002539E071180, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x000002539E1C8A30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000002539E1DFBE0, 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) : {3835221} normal block at 0x000002539C619EB0, 8 bytes long.
 Data: <  ]&#156;S   > 00 00 5D 9C 53 02 00 00 
{3834583} normal block at 0x000002539E1DFA80, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002539C619500, 8 bytes long.
 Data: <p&#180;`&#156;S   > 70 B4 60 9C 53 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002539C6240A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002539C620130, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002539C625540, 16 bytes long.
 Data: <&#184; b&#156;S           > B8 06 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002539C625450, 16 bytes long.
 Data: <  b&#156;S           > 90 06 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002539C621500, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002539C625090, 16 bytes long.
 Data: <h b&#156;S           > 68 06 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002539C625D10, 16 bytes long.
 Data: <@ b&#156;S           > 40 06 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002539C625CC0, 16 bytes long.
 Data: <  b&#156;S           > 18 06 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002539C625B30, 16 bytes long.
 Data: <&#240; b&#156;S           > F0 05 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002539C61E6B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002539C625E50, 16 bytes long.
 Data: <&#200; b&#156;S           > C8 00 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002539C6211A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002539C625040, 16 bytes long.
 Data: <&#160; b&#156;S           > A0 00 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002539C625770, 16 bytes long.
 Data: <x b&#156;S           > 78 00 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002539C625900, 16 bytes long.
 Data: <P b&#156;S           > 50 00 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002539C625C70, 16 bytes long.
 Data: <( b&#156;S           > 28 00 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002539C625400, 16 bytes long.
 Data: <  b&#156;S           > 00 00 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002539C625860, 16 bytes long.
 Data: <&#216;&#255;a&#156;S           > D8 FF 61 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002539C620CC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002539C6257C0, 16 bytes long.
 Data: <&#176;&#255;a&#156;S           > B0 FF 61 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002539C61FFB0, 320 bytes long.
 Data: <&#192;Wb&#156;S   &#192; b&#156;S   > C0 57 62 9C 53 02 00 00 C0 0C 62 9C 53 02 00 00 
{277} normal block at 0x000002539C6259F0, 16 bytes long.
 Data: <&#208; b&#156;S           > D0 05 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002539C6258B0, 16 bytes long.
 Data: <&#168; b&#156;S           > A8 05 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002539C621260, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002539C625AE0, 16 bytes long.
 Data: <  b&#156;S           > 80 05 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002539C620F00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002539C624FF0, 16 bytes long.
 Data: <&#200; b&#156;S           > C8 04 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002539C625810, 16 bytes long.
 Data: <&#160; b&#156;S           > A0 04 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002539C625F40, 16 bytes long.
 Data: <x b&#156;S           > 78 04 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002539C625D60, 16 bytes long.
 Data: <P b&#156;S           > 50 04 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002539C6254F0, 16 bytes long.
 Data: <( b&#156;S           > 28 04 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002539C625360, 16 bytes long.
 Data: <  b&#156;S           > 00 04 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002539C625E00, 16 bytes long.
 Data: <`&#229;a&#156;S           > 60 E5 61 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002539C61E560, 40 bytes long.
 Data: < ^b&#156;S   0&#138; &#158;S   > 00 5E 62 9C 53 02 00 00 30 8A 1C 9E 53 02 00 00 
{263} normal block at 0x000002539C625310, 16 bytes long.
 Data: <&#224; b&#156;S           > E0 03 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002539C625A40, 16 bytes long.
 Data: <&#184; b&#156;S           > B8 03 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002539C6216E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002539C625720, 16 bytes long.
 Data: <  b&#156;S           > 90 03 62 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002539C620390, 992 bytes long.
 Data: < Wb&#156;S   &#224; b&#156;S   > 20 57 62 9C 53 02 00 00 E0 16 62 9C 53 02 00 00 
{95} normal block at 0x000002539C620DE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002539C619A00, 16 bytes long.
 Data: <0&#234;a&#156;S           > 30 EA 61 9C 53 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002539C61EA30, 40 bytes long.
 Data: < &#154;a&#156;S   &#224; b&#156;S   > 00 9A 61 9C 53 02 00 00 E0 0D 62 9C 53 02 00 00 
{72} normal block at 0x000002539C619190, 16 bytes long.
 Data: < &#234;=&#241;&#246;           > 80 EA 3D F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002539C619460, 16 bytes long.
 Data: <@&#233;=&#241;&#246;           > 40 E9 3D F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002539C6199B0, 16 bytes long.
 Data: <&#248;W:&#241;&#246;           > F8 57 3A F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002539C619960, 16 bytes long.
 Data: <&#216;W:&#241;&#246;           > D8 57 3A F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002539C619E60, 16 bytes long.
 Data: <P :&#241;&#246;           > 50 04 3A F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002539C619780, 16 bytes long.
 Data: <0 :&#241;&#246;           > 30 04 3A F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002539C6195A0, 16 bytes long.
 Data: <&#224; :&#241;&#246;           > E0 02 3A F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002539C619730, 16 bytes long.
 Data: <  :&#241;&#246;           > 10 04 3A F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002539C619410, 16 bytes long.
 Data: <p :&#241;&#246;           > 70 04 3A F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002539C619140, 16 bytes long.
 Data: < &#192;8&#241;&#246;           > 18 C0 38 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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