Task 38661483

Name test_1365-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND7533_0
Workunit 31604898
Created 24 Oct 2026, 15:50:05 UTC
Sent 24 Oct 2026, 16:00:13 UTC
Report deadline 29 Oct 2026, 16:00:13 UTC
Received 24 Oct 2026, 22:39:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638552
Run time 1 hours 25 min 56 sec
CPU time 1 hours 13 min 28 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,047.12 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 764.08 MB
Peak swap size 12.97 GB
Peak disk usage 4.44 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:06:47 (20232): wrapper (7.9.26016): starting
09:06:47 (20232): 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
09:06:48 (20232): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:06:48 (20232): 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\17\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\17\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.
15:30:42 (5080): wrapper (7.9.26016): starting
15:30:42 (5080): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\17\tmp already exists.
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
15:38:41 (5080): C:/Windows/system32/cmd.exe exited; CPU time 416.250000
15:38:41 (5080): 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: 8040857 bytes.
Dumping objects ->
{3850212} normal block at 0x0000025E46AA54B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850201} normal block at 0x0000025E46AA53D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850190} normal block at 0x0000025E46AA5360, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850179} normal block at 0x0000025E46AA52F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850168} normal block at 0x0000025E46AA58A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850137} normal block at 0x0000025E488C9840, 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) : {3850124} normal block at 0x0000025E46A9E410, 8 bytes long.
 Data: <   G^   > 00 00 0A 47 5E 02 00 00 
{3848654} normal block at 0x0000025E46A9E5A0, 8 bytes long.
 Data: < ~&#145;H^   > 20 7E 91 48 5E 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000025E46AA19D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000025E46A96B30, 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 0x0000025E46AA6430, 16 bytes long.
 Data: <xq&#170;F^           > 78 71 AA 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000025E46AA5F30, 16 bytes long.
 Data: <Pq&#170;F^           > 50 71 AA 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000025E46AA0280, 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 0x0000025E46AA63E0, 16 bytes long.
 Data: <(q&#170;F^           > 28 71 AA 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025E46AA67F0, 16 bytes long.
 Data: < q&#170;F^           > 00 71 AA 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025E46AA6390, 16 bytes long.
 Data: <&#216;p&#170;F^           > D8 70 AA 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025E46AA64D0, 16 bytes long.
 Data: <&#176;p&#170;F^           > B0 70 AA 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025E46AA5600, 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 0x0000025E46AA65C0, 16 bytes long.
 Data: <h &#169;F^           > 68 04 A9 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025E46A9FE00, 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 0x0000025E46AA6750, 16 bytes long.
 Data: <@ &#169;F^           > 40 04 A9 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025E46AA6A70, 16 bytes long.
 Data: <  &#169;F^           > 18 04 A9 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025E46AA5EE0, 16 bytes long.
 Data: <&#240; &#169;F^           > F0 03 A9 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025E46AA6890, 16 bytes long.
 Data: <&#200; &#169;F^           > C8 03 A9 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025E46AA6610, 16 bytes long.
 Data: <&#160; &#169;F^           > A0 03 A9 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025E46AA6340, 16 bytes long.
 Data: <x &#169;F^           > 78 03 A9 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025E46A9FDA0, 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 0x0000025E46AA6DE0, 16 bytes long.
 Data: <P &#169;F^           > 50 03 A9 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025E46A90350, 320 bytes long.
 Data: <&#224;m&#170;F^   &#160;&#253;&#169;F^   > E0 6D AA 46 5E 02 00 00 A0 FD A9 46 5E 02 00 00 
{281} normal block at 0x0000025E46AA62A0, 16 bytes long.
 Data: < p&#170;F^           > 90 70 AA 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025E46AA6CA0, 16 bytes long.
 Data: <hp&#170;F^           > 68 70 AA 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025E46AA03A0, 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 0x0000025E46AA67A0, 16 bytes long.
 Data: <@p&#170;F^           > 40 70 AA 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025E46A9F980, 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 0x0000025E46AA61B0, 16 bytes long.
 Data: < o&#170;F^           > 88 6F AA 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025E46AA6C00, 16 bytes long.
 Data: <`o&#170;F^           > 60 6F AA 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025E46AA6D40, 16 bytes long.
 Data: <8o&#170;F^           > 38 6F AA 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025E46AA6110, 16 bytes long.
 Data: < o&#170;F^           > 10 6F AA 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025E46AA6200, 16 bytes long.
 Data: <&#232;n&#170;F^           > E8 6E AA 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025E46AA6C50, 16 bytes long.
 Data: <&#192;n&#170;F^           > C0 6E AA 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025E46AA60C0, 16 bytes long.
 Data: < Y&#170;F^           > 10 59 AA 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025E46AA5910, 40 bytes long.
 Data: <&#192;`&#170;F^   @ &#140;H^   > C0 60 AA 46 5E 02 00 00 40 98 8C 48 5E 02 00 00 
{267} normal block at 0x0000025E46AA6250, 16 bytes long.
 Data: <&#160;n&#170;F^           > A0 6E AA 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025E46AA66B0, 16 bytes long.
 Data: <xn&#170;F^           > 78 6E AA 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025E46AA0460, 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 0x0000025E46AA6A20, 16 bytes long.
 Data: <Pn&#170;F^           > 50 6E AA 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025E46AA6E50, 992 bytes long.
 Data: < j&#170;F^   ` &#170;F^   > 20 6A AA 46 5E 02 00 00 60 04 AA 46 5E 02 00 00 
{99} normal block at 0x0000025E46A9FBC0, 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 0x0000025E46A9DA10, 16 bytes long.
 Data: <&#208;&#234;&#168;F^           > D0 EA A8 46 5E 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000025E46A8EAD0, 40 bytes long.
 Data: < &#218;&#169;F^   &#192;&#251;&#169;F^   > 10 DA A9 46 5E 02 00 00 C0 FB A9 46 5E 02 00 00 
{76} normal block at 0x0000025E46A9DC90, 16 bytes long.
 Data: < &#234; &#179;&#246;           > 80 EA 8D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000025E46A9E280, 16 bytes long.
 Data: <@&#233; &#179;&#246;           > 40 E9 8D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000025E46A9DBA0, 16 bytes long.
 Data: <&#248;W&#138;&#179;&#246;           > F8 57 8A B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000025E46A9DB50, 16 bytes long.
 Data: <&#216;W&#138;&#179;&#246;           > D8 57 8A B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000025E46A9DD30, 16 bytes long.
 Data: <P &#138;&#179;&#246;           > 50 04 8A B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025E46A9DCE0, 16 bytes long.
 Data: <0 &#138;&#179;&#246;           > 30 04 8A B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025E46A9E500, 16 bytes long.
 Data: <&#224; &#138;&#179;&#246;           > E0 02 8A B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025E46A9DC40, 16 bytes long.
 Data: <  &#138;&#179;&#246;           > 10 04 8A B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025E46A9E0F0, 16 bytes long.
 Data: <p &#138;&#179;&#246;           > 70 04 8A B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025E46A9DF10, 16 bytes long.
 Data: < &#192; &#179;&#246;           > 18 C0 88 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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