Task 38679749

Name test_326-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND9565_0
Workunit 31621512
Created 26 Oct 2026, 21:37:41 UTC
Sent 26 Oct 2026, 21:37:47 UTC
Report deadline 31 Oct 2026, 21:37:47 UTC
Received 26 Oct 2026, 23:20:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 561610
Run time 42 min 42 sec
CPU time 40 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 685.30 MB
Peak swap size 5.21 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:32:37 (313308): wrapper (7.9.26016): starting
18:32:37 (313308): 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
18:32:38 (313308): Library/usr/bin/tar.exe exited; CPU time 0.031250
18:32:38 (313308): 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
19:20:09 (313308): C:/Windows/system32/cmd.exe exited; CPU time 2443.750000
19:20:09 (313308): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 58817657 bytes.
Dumping objects ->
{3835212} normal block at 0x000001EF83F24290, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000001EF83F24220, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x000001EF83F24990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835179} normal block at 0x000001EF83F245A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x000001EF83F24610, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835137} normal block at 0x000001EF83F54AA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835124} normal block at 0x000001EF8219E7E0, 8 bytes long.
 Data: <  g&#130;&#239;   > 00 00 67 82 EF 01 00 00 
{3833965} normal block at 0x000001EF8219DF70, 8 bytes long.
 Data: < Y&#245;&#131;&#239;   > 80 59 F5 83 EF 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001EF821A1E60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001EF82196A20, 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 0x000001EF821A6D20, 16 bytes long.
 Data: < r &#130;&#239;           > 98 72 1A 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EF821A6CD0, 16 bytes long.
 Data: <pr &#130;&#239;           > 70 72 1A 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EF821A0570, 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 0x000001EF821A6C80, 16 bytes long.
 Data: <Hr &#130;&#239;           > 48 72 1A 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EF821A6050, 16 bytes long.
 Data: < r &#130;&#239;           > 20 72 1A 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EF821A6DC0, 16 bytes long.
 Data: <&#248;q &#130;&#239;           > F8 71 1A 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EF821A6B90, 16 bytes long.
 Data: <&#208;q &#130;&#239;           > D0 71 1A 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EF821A4360, 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 0x000001EF821A6640, 16 bytes long.
 Data: <X&#187; &#130;&#239;           > 58 BB 18 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EF821A0690, 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 0x000001EF821A6B40, 16 bytes long.
 Data: <0&#187; &#130;&#239;           > 30 BB 18 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EF821A6BE0, 16 bytes long.
 Data: < &#187; &#130;&#239;           > 08 BB 18 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EF821A60A0, 16 bytes long.
 Data: <&#224;&#186; &#130;&#239;           > E0 BA 18 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EF821A6230, 16 bytes long.
 Data: <&#184;&#186; &#130;&#239;           > B8 BA 18 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EF821A6AA0, 16 bytes long.
 Data: < &#186; &#130;&#239;           > 90 BA 18 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EF821A6A50, 16 bytes long.
 Data: <h&#186; &#130;&#239;           > 68 BA 18 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EF8219FC70, 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 0x000001EF821A6A00, 16 bytes long.
 Data: <@&#186; &#130;&#239;           > 40 BA 18 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EF8218BA40, 320 bytes long.
 Data: < j &#130;&#239;   p&#252; &#130;&#239;   > 00 6A 1A 82 EF 01 00 00 70 FC 19 82 EF 01 00 00 
{278} normal block at 0x000001EF821A61E0, 16 bytes long.
 Data: <&#176;q &#130;&#239;           > B0 71 1A 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EF821A6960, 16 bytes long.
 Data: < q &#130;&#239;           > 88 71 1A 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EF8219FCD0, 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 0x000001EF821A68C0, 16 bytes long.
 Data: <`q &#130;&#239;           > 60 71 1A 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EF8219FC10, 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 0x000001EF821A6AF0, 16 bytes long.
 Data: <&#168;p &#130;&#239;           > A8 70 1A 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EF821A6D70, 16 bytes long.
 Data: < p &#130;&#239;           > 80 70 1A 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EF821A6370, 16 bytes long.
 Data: <Xp &#130;&#239;           > 58 70 1A 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EF821A64B0, 16 bytes long.
 Data: <0p &#130;&#239;           > 30 70 1A 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EF821A6870, 16 bytes long.
 Data: < p &#130;&#239;           > 08 70 1A 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EF821A6F00, 16 bytes long.
 Data: <&#224;o &#130;&#239;           > E0 6F 1A 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EF821A67D0, 16 bytes long.
 Data: < I &#130;&#239;           > 10 49 1A 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EF821A4910, 40 bytes long.
 Data: <&#208;g &#130;&#239;   &#160;J&#245;&#131;&#239;   > D0 67 1A 82 EF 01 00 00 A0 4A F5 83 EF 01 00 00 
{264} normal block at 0x000001EF821A6820, 16 bytes long.
 Data: <&#192;o &#130;&#239;           > C0 6F 1A 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EF821A6C30, 16 bytes long.
 Data: < o &#130;&#239;           > 98 6F 1A 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EF8219FBB0, 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 0x000001EF821A69B0, 16 bytes long.
 Data: <po &#130;&#239;           > 70 6F 1A 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EF821A6F70, 992 bytes long.
 Data: <&#176;i &#130;&#239;   &#176;&#251; &#130;&#239;   > B0 69 1A 82 EF 01 00 00 B0 FB 19 82 EF 01 00 00 
{96} normal block at 0x000001EF821A0270, 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 0x000001EF8219DC50, 16 bytes long.
 Data: <PG &#130;&#239;           > 50 47 1A 82 EF 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001EF821A4750, 40 bytes long.
 Data: <P&#220; &#130;&#239;   p  &#130;&#239;   > 50 DC 19 82 EF 01 00 00 70 02 1A 82 EF 01 00 00 
{73} normal block at 0x000001EF8219E290, 16 bytes long.
 Data: < &#234;Jg&#247;           > 80 EA 4A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001EF8219DD90, 16 bytes long.
 Data: <@&#233;Jg&#247;           > 40 E9 4A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EF8219E1A0, 16 bytes long.
 Data: <&#248;WGg&#247;           > F8 57 47 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EF8219E740, 16 bytes long.
 Data: <&#216;WGg&#247;           > D8 57 47 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EF8219DFC0, 16 bytes long.
 Data: <P Gg&#247;           > 50 04 47 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EF8219E6A0, 16 bytes long.
 Data: <0 Gg&#247;           > 30 04 47 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EF8219E650, 16 bytes long.
 Data: <&#224; Gg&#247;           > E0 02 47 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EF8219DC00, 16 bytes long.
 Data: <  Gg&#247;           > 10 04 47 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EF8219E600, 16 bytes long.
 Data: <p Gg&#247;           > 70 04 47 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EF8219E5B0, 16 bytes long.
 Data: < &#192;Eg&#247;           > 18 C0 45 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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