Task 38649693

Name test_555-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND1720_0
Workunit 31594290
Created 23 Oct 2026, 21:54:08 UTC
Sent 23 Oct 2026, 22:17:58 UTC
Report deadline 28 Oct 2026, 22:17:58 UTC
Received 24 Oct 2026, 4:26:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 599144
Run time 5 hours 7 min 42 sec
CPU time 4 hours 36 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 10,947.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 669.18 MB
Peak swap size 6.88 GB
Peak disk usage 4.17 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:22:25 (22892): wrapper (7.9.26016): starting
19:22:25 (22892): 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
19:22:29 (22892): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:22:29 (22892): 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\15\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\15\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
00:25:52 (22892): C:/Windows/system32/cmd.exe exited; CPU time 16562.312500
00:25:52 (22892): 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: 324467299 bytes.
Dumping objects ->
{3835443} normal block at 0x0000021D3078D960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835432} normal block at 0x0000021D3078D260, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835421} normal block at 0x0000021D2EC054D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835410} normal block at 0x0000021D2EC05230, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835399} normal block at 0x0000021D2EC05380, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835368} normal block at 0x0000021D307D7570, 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) : {3835355} normal block at 0x0000021D2EBFF120, 8 bytes long.
 Data: <  &#183;.    > 00 00 B7 2E 1D 02 00 00 
{3833969} normal block at 0x0000021D2EBFF3A0, 8 bytes long.
 Data: <&#192;&#223;&#190;.    > C0 DF BE 2E 1D 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000021D2EBF6F70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000021D2EBF78E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000021D2EC06D30, 16 bytes long.
 Data: < r&#192;.            > 08 72 C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000021D2EC06100, 16 bytes long.
 Data: <&#224;q&#192;.            > E0 71 C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021D2EC00850, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000021D2EC06470, 16 bytes long.
 Data: <&#184;q&#192;.            > B8 71 C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021D2EC063D0, 16 bytes long.
 Data: < q&#192;.            > 90 71 C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021D2EC062E0, 16 bytes long.
 Data: <hq&#192;.            > 68 71 C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021D2EC06420, 16 bytes long.
 Data: <@q&#192;.            > 40 71 C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021D2EC05620, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000021D2EC06240, 16 bytes long.
 Data: <8 &#192;.            > 38 07 C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021D2EC00910, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000021D2EC060B0, 16 bytes long.
 Data: <  &#192;.            > 10 07 C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021D2EC06560, 16 bytes long.
 Data: <&#232; &#192;.            > E8 06 C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021D2EC06E70, 16 bytes long.
 Data: <&#192; &#192;.            > C0 06 C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021D2EC06C90, 16 bytes long.
 Data: <  &#192;.            > 98 06 C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021D2EC069C0, 16 bytes long.
 Data: <p &#192;.            > 70 06 C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021D2EC066A0, 16 bytes long.
 Data: <H &#192;.            > 48 06 C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021D2EC007F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000021D2EC06380, 16 bytes long.
 Data: <  &#192;.            > 20 06 C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021D2EC00620, 320 bytes long.
 Data: < c&#192;.    &#240; &#192;.    > 80 63 C0 2E 1D 02 00 00 F0 07 C0 2E 1D 02 00 00 
{280} normal block at 0x0000021D2EC061F0, 16 bytes long.
 Data: < q&#192;.            > 20 71 C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021D2EC06C40, 16 bytes long.
 Data: <&#248;p&#192;.            > F8 70 C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021D2EC011B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000021D2EC06E20, 16 bytes long.
 Data: <&#208;p&#192;.            > D0 70 C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021D2EC010F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000021D2EC06970, 16 bytes long.
 Data: < p&#192;.            > 18 70 C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021D2EC06A60, 16 bytes long.
 Data: <&#240;o&#192;.            > F0 6F C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021D2EC05F70, 16 bytes long.
 Data: <&#200;o&#192;.            > C8 6F C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021D2EC061A0, 16 bytes long.
 Data: <&#160;o&#192;.            > A0 6F C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021D2EC06DD0, 16 bytes long.
 Data: <xo&#192;.            > 78 6F C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021D2EC05F20, 16 bytes long.
 Data: <Po&#192;.            > 50 6F C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021D2EC06290, 16 bytes long.
 Data: < V&#192;.            > 90 56 C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021D2EC05690, 40 bytes long.
 Data: < b&#192;.    pu}0    > 90 62 C0 2E 1D 02 00 00 70 75 7D 30 1D 02 00 00 
{266} normal block at 0x0000021D2EC06D80, 16 bytes long.
 Data: <0o&#192;.            > 30 6F C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021D2EC06830, 16 bytes long.
 Data: < o&#192;.            > 08 6F C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021D2EC00A90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000021D2EC06740, 16 bytes long.
 Data: <&#224;n&#192;.            > E0 6E C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021D2EC06EE0, 992 bytes long.
 Data: <@g&#192;.      &#192;.    > 40 67 C0 2E 1D 02 00 00 90 0A C0 2E 1D 02 00 00 
{98} normal block at 0x0000021D2EC00F70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000021D2EBFF350, 16 bytes long.
 Data: <@U&#192;.            > 40 55 C0 2E 1D 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000021D2EC05540, 40 bytes long.
 Data: <P&#243;&#191;.    p &#192;.    > 50 F3 BF 2E 1D 02 00 00 70 0F C0 2E 1D 02 00 00 
{75} normal block at 0x0000021D2EBFF670, 16 bytes long.
 Data: < &#234;&#134;&#243;&#246;           > 80 EA 86 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000021D2EBFEF90, 16 bytes long.
 Data: <@&#233;&#134;&#243;&#246;           > 40 E9 86 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021D2EBFED60, 16 bytes long.
 Data: <&#248;W&#131;&#243;&#246;           > F8 57 83 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021D2EBFF710, 16 bytes long.
 Data: <&#216;W&#131;&#243;&#246;           > D8 57 83 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021D2EBFE9A0, 16 bytes long.
 Data: <P &#131;&#243;&#246;           > 50 04 83 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021D2EBFF1C0, 16 bytes long.
 Data: <0 &#131;&#243;&#246;           > 30 04 83 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021D2EBFF300, 16 bytes long.
 Data: <&#224; &#131;&#243;&#246;           > E0 02 83 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021D2EBFEC70, 16 bytes long.
 Data: <  &#131;&#243;&#246;           > 10 04 83 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021D2EBFF620, 16 bytes long.
 Data: <p &#131;&#243;&#246;           > 70 04 83 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021D2EBFF0D0, 16 bytes long.
 Data: < &#192; &#243;&#246;           > 18 C0 81 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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