Task 38663350

Name test_1685-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND4990_3
Workunit 31603301
Created 24 Oct 2026, 21:50:21 UTC
Sent 24 Oct 2026, 21:50:23 UTC
Report deadline 29 Oct 2026, 21:50:23 UTC
Received 24 Oct 2026, 22:33:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 37 min 56 sec
CPU time 37 min 56 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 83,070.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.18 MB
Peak swap size 13.16 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:52:07 (21608): wrapper (7.9.26016): starting
14:52:07 (21608): 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
14:52:10 (21608): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:52:10 (21608): 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\3\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\3\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
15:32:20 (21608): C:/Windows/system32/cmd.exe exited; CPU time 2276.875000
15:32:20 (21608): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 33433265 bytes.
Dumping objects ->
{3835240} normal block at 0x0000020C5F894A00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000020C5F894FB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000020C5F894B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x0000020C5F894F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000020C5F894ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x0000020C61506000, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x0000020C5F8BABC0, 155 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) : {3835151} normal block at 0x0000020C5F88F220, 8 bytes long.
 Data: <  &#132;_    > 00 00 84 5F 0C 02 00 00 
{3834548} normal block at 0x0000020C5F8BAAE0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000020C5F88F810, 8 bytes long.
 Data: <`&#130;Oa    > 60 82 4F 61 0C 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020C5F8910B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020C5F886C80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000020C5F896420, 16 bytes long.
 Data: <8j&#137;_            > 38 6A 89 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020C5F8961A0, 16 bytes long.
 Data: < j&#137;_            > 10 6A 89 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020C5F88FD00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000020C5F895D40, 16 bytes long.
 Data: <&#232;i&#137;_            > E8 69 89 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020C5F895C50, 16 bytes long.
 Data: <&#192;i&#137;_            > C0 69 89 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020C5F895890, 16 bytes long.
 Data: < i&#137;_            > 98 69 89 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020C5F895930, 16 bytes long.
 Data: <pi&#137;_            > 70 69 89 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020C5F894C30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000020C5F896560, 16 bytes long.
 Data: <&#232;  _            > E8 90 88 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020C5F88FB20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000020C5F896650, 16 bytes long.
 Data: <&#192;  _            > C0 90 88 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020C5F895ED0, 16 bytes long.
 Data: <   _            > 98 90 88 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020C5F895C00, 16 bytes long.
 Data: <p  _            > 70 90 88 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020C5F895A20, 16 bytes long.
 Data: <H  _            > 48 90 88 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020C5F896150, 16 bytes long.
 Data: <   _            > 20 90 88 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020C5F8958E0, 16 bytes long.
 Data: <&#248;  _            > F8 8F 88 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020C5F890960, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000020C5F896510, 16 bytes long.
 Data: <&#208;  _            > D0 8F 88 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020C5F888FD0, 320 bytes long.
 Data: < e&#137;_    `	&#137;_    > 10 65 89 5F 0C 02 00 00 60 09 89 5F 0C 02 00 00 
{274} normal block at 0x0000020C5F8961F0, 16 bytes long.
 Data: <Pi&#137;_            > 50 69 89 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020C5F8963D0, 16 bytes long.
 Data: <(i&#137;_            > 28 69 89 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020C5F8902A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000020C5F895BB0, 16 bytes long.
 Data: < i&#137;_            > 00 69 89 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020C5F890480, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000020C5F896600, 16 bytes long.
 Data: <Hh&#137;_            > 48 68 89 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020C5F896010, 16 bytes long.
 Data: < h&#137;_            > 20 68 89 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020C5F895CF0, 16 bytes long.
 Data: <&#248;g&#137;_            > F8 67 89 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020C5F895840, 16 bytes long.
 Data: <&#208;g&#137;_            > D0 67 89 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020C5F895CA0, 16 bytes long.
 Data: <&#168;g&#137;_            > A8 67 89 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020C5F8959D0, 16 bytes long.
 Data: < g&#137;_            > 80 67 89 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020C5F8957A0, 16 bytes long.
 Data: < P&#137;_            > 90 50 89 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020C5F895090, 40 bytes long.
 Data: <&#160;W&#137;_     `Pa    > A0 57 89 5F 0C 02 00 00 00 60 50 61 0C 02 00 00 
{260} normal block at 0x0000020C5F895750, 16 bytes long.
 Data: <`g&#137;_            > 60 67 89 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020C5F896330, 16 bytes long.
 Data: <8g&#137;_            > 38 67 89 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020C5F8905A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000020C5F896240, 16 bytes long.
 Data: < g&#137;_            > 10 67 89 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020C5F896710, 992 bytes long.
 Data: <@b&#137;_    &#160; &#137;_    > 40 62 89 5F 0C 02 00 00 A0 05 89 5F 0C 02 00 00 
{92} normal block at 0x0000020C5F88FC40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000020C5F88F4F0, 16 bytes long.
 Data: <&#176;&#199;&#135;_            > B0 C7 87 5F 0C 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020C5F87C7B0, 40 bytes long.
 Data: <&#240;&#244; _    @&#252; _    > F0 F4 88 5F 0C 02 00 00 40 FC 88 5F 0C 02 00 00 
{69} normal block at 0x0000020C5F88EF50, 16 bytes long.
 Data: < &#234;}{&#246;           > 80 EA 7D 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020C5F88EB40, 16 bytes long.
 Data: <@&#233;}{&#246;           > 40 E9 7D 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020C5F88EAF0, 16 bytes long.
 Data: <&#248;Wz{&#246;           > F8 57 7A 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020C5F88F090, 16 bytes long.
 Data: <&#216;Wz{&#246;           > D8 57 7A 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020C5F88F8B0, 16 bytes long.
 Data: <P z{&#246;           > 50 04 7A 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020C5F88EA50, 16 bytes long.
 Data: <0 z{&#246;           > 30 04 7A 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020C5F88F630, 16 bytes long.
 Data: <&#224; z{&#246;           > E0 02 7A 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020C5F88F540, 16 bytes long.
 Data: <  z{&#246;           > 10 04 7A 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020C5F88F040, 16 bytes long.
 Data: <p z{&#246;           > 70 04 7A 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020C5F88EB90, 16 bytes long.
 Data: < &#192;x{&#246;           > 18 C0 78 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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