Task 38696346

Name test_963-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND9645_0
Workunit 31636982
Created 31 Oct 2026, 22:27:17 UTC
Sent 31 Oct 2026, 22:27:20 UTC
Report deadline 5 Nov 2026, 22:27:20 UTC
Received 31 Oct 2026, 23:19:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637713
Run time 50 min 30 sec
CPU time 47 min 54 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,255.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.92 MB
Peak swap size 11.37 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:28:19 (2772): wrapper (7.9.26016): starting
22:28:19 (2772): 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
22:28:20 (2772): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:28:20 (2772): 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
23:18:00 (2772): C:/Windows/system32/cmd.exe exited; CPU time 2874.843750
23:18:00 (2772): 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: 74349023 bytes.
Dumping objects ->
{3835571} normal block at 0x000001965BDDB3D0, 48 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 0x000001965BDDABF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x000001965BDDAA30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835538} normal block at 0x000001965BDB56E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x000001965BDB5670, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835496} normal block at 0x000001965DB07910, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835485} normal block at 0x000001965BE0BA80, 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) : {3835482} normal block at 0x000001965BDAE7E0, 8 bytes long.
 Data: <  &#212;[&#150;   > 00 00 D4 5B 96 01 00 00 
{3834700} normal block at 0x000001965BE0C100, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001965BDADD40, 8 bytes long.
 Data: <&#224;&#233;&#232;[&#150;   > E0 E9 E8 5B 96 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001965BDB26F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001965BDA6D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001965BDB6F20, 16 bytes long.
 Data: <Xu&#219;[&#150;           > 58 75 DB 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001965BDB64D0, 16 bytes long.
 Data: <0u&#219;[&#150;           > 30 75 DB 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001965BDAFF60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001965BDB6700, 16 bytes long.
 Data: < u&#219;[&#150;           > 08 75 DB 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001965BDB6D40, 16 bytes long.
 Data: <&#224;t&#219;[&#150;           > E0 74 DB 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001965BDB67A0, 16 bytes long.
 Data: <&#184;t&#219;[&#150;           > B8 74 DB 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001965BDB63E0, 16 bytes long.
 Data: < t&#219;[&#150;           > 90 74 DB 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001965BDB5600, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001965BDB6C50, 16 bytes long.
 Data: <x &#218;[&#150;           > 78 98 DA 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001965BDB0560, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001965BDB6CF0, 16 bytes long.
 Data: <P &#218;[&#150;           > 50 98 DA 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001965BDB6390, 16 bytes long.
 Data: <( &#218;[&#150;           > 28 98 DA 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001965BDB69D0, 16 bytes long.
 Data: <  &#218;[&#150;           > 00 98 DA 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001965BDB6BB0, 16 bytes long.
 Data: <&#216;&#151;&#218;[&#150;           > D8 97 DA 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001965BDB67F0, 16 bytes long.
 Data: <&#176;&#151;&#218;[&#150;           > B0 97 DA 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001965BDB62F0, 16 bytes long.
 Data: < &#151;&#218;[&#150;           > 88 97 DA 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001965BDAFA20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001965BDB6C00, 16 bytes long.
 Data: <`&#151;&#218;[&#150;           > 60 97 DA 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001965BDA9760, 320 bytes long.
 Data: < l&#219;[&#150;    &#250;&#218;[&#150;   > 00 6C DB 5B 96 01 00 00 20 FA DA 5B 96 01 00 00 
{278} normal block at 0x000001965BDB6660, 16 bytes long.
 Data: <pt&#219;[&#150;           > 70 74 DB 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001965BDB6930, 16 bytes long.
 Data: <Ht&#219;[&#150;           > 48 74 DB 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001965BDB03E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001965BDB6890, 16 bytes long.
 Data: < t&#219;[&#150;           > 20 74 DB 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001965BDB06E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001965BDB6E30, 16 bytes long.
 Data: <hs&#219;[&#150;           > 68 73 DB 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001965BDB68E0, 16 bytes long.
 Data: <@s&#219;[&#150;           > 40 73 DB 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001965BDB6D90, 16 bytes long.
 Data: < s&#219;[&#150;           > 18 73 DB 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001965BDB6DE0, 16 bytes long.
 Data: <&#240;r&#219;[&#150;           > F0 72 DB 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001965BDB6480, 16 bytes long.
 Data: <&#200;r&#219;[&#150;           > C8 72 DB 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001965BDB6840, 16 bytes long.
 Data: <&#160;r&#219;[&#150;           > A0 72 DB 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001965BDB6FC0, 16 bytes long.
 Data: < Y&#219;[&#150;           > 80 59 DB 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001965BDB5980, 40 bytes long.
 Data: <&#192;o&#219;[&#150;    y&#176;]&#150;   > C0 6F DB 5B 96 01 00 00 10 79 B0 5D 96 01 00 00 
{264} normal block at 0x000001965BDB62A0, 16 bytes long.
 Data: < r&#219;[&#150;           > 80 72 DB 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001965BDB6430, 16 bytes long.
 Data: <Xr&#219;[&#150;           > 58 72 DB 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001965BDB00E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001965BDB66B0, 16 bytes long.
 Data: <0r&#219;[&#150;           > 30 72 DB 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001965BDB7230, 992 bytes long.
 Data: <&#176;f&#219;[&#150;   &#224; &#219;[&#150;   > B0 66 DB 5B 96 01 00 00 E0 00 DB 5B 96 01 00 00 
{96} normal block at 0x000001965BDAFF00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001965BDAE6A0, 16 bytes long.
 Data: <&#208;Z&#219;[&#150;           > D0 5A DB 5B 96 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001965BDB5AD0, 40 bytes long.
 Data: <&#160;&#230;&#218;[&#150;    &#255;&#218;[&#150;   > A0 E6 DA 5B 96 01 00 00 00 FF DA 5B 96 01 00 00 
{73} normal block at 0x000001965BDADDE0, 16 bytes long.
 Data: < &#234; &#159;&#246;           > 80 EA 17 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001965BDADF70, 16 bytes long.
 Data: <@&#233; &#159;&#246;           > 40 E9 17 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001965BDAE010, 16 bytes long.
 Data: <&#248;W &#159;&#246;           > F8 57 14 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001965BDADC50, 16 bytes long.
 Data: <&#216;W &#159;&#246;           > D8 57 14 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001965BDADD90, 16 bytes long.
 Data: <P  &#159;&#246;           > 50 04 14 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001965BDADA20, 16 bytes long.
 Data: <0  &#159;&#246;           > 30 04 14 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001965BDAE560, 16 bytes long.
 Data: <&#224;  &#159;&#246;           > E0 02 14 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001965BDAE1F0, 16 bytes long.
 Data: <   &#159;&#246;           > 10 04 14 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001965BDAE240, 16 bytes long.
 Data: <p  &#159;&#246;           > 70 04 14 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001965BDAE470, 16 bytes long.
 Data: < &#192; &#159;&#246;           > 18 C0 12 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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