Task 38680000

Name test_564-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND8186_0
Workunit 31621746
Created 26 Oct 2026, 22:27:56 UTC
Sent 26 Oct 2026, 22:27:59 UTC
Report deadline 31 Oct 2026, 22:27:59 UTC
Received 27 Oct 2026, 4:46:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639498
Run time 1 hours 39 min 31 sec
CPU time 1 hours 23 min 42 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,085.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 668.51 MB
Peak swap size 2.21 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:08:14 (9916): wrapper (7.9.26016): starting
21:08:14 (9916): 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
21:08:17 (9916): Library/usr/bin/tar.exe exited; CPU time 0.062500
21:08:17 (9916): 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\6\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\6\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
22:45:28 (9916): C:/Windows/system32/cmd.exe exited; CPU time 5022.500000
22:45:28 (9916): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 64347841 bytes.
Dumping objects ->
{3835279} normal block at 0x0000026C77601330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000026C77601090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000026C776007D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x0000026C776016B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000026C776015D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x0000026C77766020, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000026C75C92E00, 235 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) : {3835190} normal block at 0x0000026C75C87080, 8 bytes long.
 Data: <  &#190;ul   > 00 00 BE 75 6C 02 00 00 
{3834573} normal block at 0x0000026C75C92F30, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000026C75C869F0, 8 bytes long.
 Data: <  |wl   > 20 12 7C 77 6C 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000026C75C90560, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026C75C914A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000026C75C91F00, 16 bytes long.
 Data: < 8&#201;ul           > 98 38 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026C75C922C0, 16 bytes long.
 Data: <p8&#201;ul           > 70 38 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026C75C8CD50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000026C75C91E10, 16 bytes long.
 Data: <H8&#201;ul           > 48 38 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026C75C92270, 16 bytes long.
 Data: < 8&#201;ul           > 20 38 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026C75C91D70, 16 bytes long.
 Data: <&#248;7&#201;ul           > F8 37 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026C75C919B0, 16 bytes long.
 Data: <&#208;7&#201;ul           > D0 37 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026C75C8B910, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000026C75C91960, 16 bytes long.
 Data: <8 &#201;ul           > 38 14 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026C75C8DB30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000026C75C924A0, 16 bytes long.
 Data: <  &#201;ul           > 10 14 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026C75C91D20, 16 bytes long.
 Data: <&#232; &#201;ul           > E8 13 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026C75C91820, 16 bytes long.
 Data: <&#192; &#201;ul           > C0 13 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026C75C92450, 16 bytes long.
 Data: <  &#201;ul           > 98 13 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026C75C91B90, 16 bytes long.
 Data: <p &#201;ul           > 70 13 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026C75C92040, 16 bytes long.
 Data: <H &#201;ul           > 48 13 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026C75C8D890, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000026C75C91AF0, 16 bytes long.
 Data: <  &#201;ul           > 20 13 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026C75C91320, 320 bytes long.
 Data: <&#240; &#201;ul    &#216;&#200;ul   > F0 1A C9 75 6C 02 00 00 90 D8 C8 75 6C 02 00 00 
{268} normal block at 0x0000026C75C91AA0, 16 bytes long.
 Data: <&#176;7&#201;ul           > B0 37 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026C75C91640, 16 bytes long.
 Data: < 7&#201;ul           > 88 37 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026C75C8D0B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000026C75C91A50, 16 bytes long.
 Data: <`7&#201;ul           > 60 37 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026C75C8D830, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000026C75C91CD0, 16 bytes long.
 Data: <&#168;6&#201;ul           > A8 36 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026C75C918C0, 16 bytes long.
 Data: < 6&#201;ul           > 80 36 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026C75C91870, 16 bytes long.
 Data: <X6&#201;ul           > 58 36 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026C75C917D0, 16 bytes long.
 Data: <06&#201;ul           > 30 36 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026C75C920E0, 16 bytes long.
 Data: < 6&#201;ul           > 08 36 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026C75C915A0, 16 bytes long.
 Data: <&#224;5&#201;ul           > E0 35 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026C75C915F0, 16 bytes long.
 Data: <&#176;&#187;&#200;ul           > B0 BB C8 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000026C75C8BBB0, 40 bytes long.
 Data: <&#240; &#201;ul    `vwl   > F0 15 C9 75 6C 02 00 00 20 60 76 77 6C 02 00 00 
{254} normal block at 0x0000026C75C91C80, 16 bytes long.
 Data: <&#192;5&#201;ul           > C0 35 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000026C75C92400, 16 bytes long.
 Data: < 5&#201;ul           > 98 35 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000026C75C8D2F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000026C75C91E60, 16 bytes long.
 Data: <p5&#201;ul           > 70 35 C9 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000026C75C93570, 992 bytes long.
 Data: <` &#201;ul   &#240;&#210;&#200;ul   > 60 1E C9 75 6C 02 00 00 F0 D2 C8 75 6C 02 00 00 
{86} normal block at 0x0000026C75C8DA70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000026C75C86B80, 16 bytes long.
 Data: < &#189;&#200;ul           > 00 BD C8 75 6C 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000026C75C8BD00, 40 bytes long.
 Data: < k&#200;ul   p&#218;&#200;ul   > 80 6B C8 75 6C 02 00 00 70 DA C8 75 6C 02 00 00 
{63} normal block at 0x0000026C75C86B30, 16 bytes long.
 Data: < &#234;&#237;f&#247;           > 80 EA ED 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026C75C87440, 16 bytes long.
 Data: <@&#233;&#237;f&#247;           > 40 E9 ED 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026C75C86F90, 16 bytes long.
 Data: <&#248;W&#234;f&#247;           > F8 57 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026C75C871C0, 16 bytes long.
 Data: <&#216;W&#234;f&#247;           > D8 57 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026C75C87850, 16 bytes long.
 Data: <P &#234;f&#247;           > 50 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026C75C869A0, 16 bytes long.
 Data: <0 &#234;f&#247;           > 30 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000026C75C86950, 16 bytes long.
 Data: <&#224; &#234;f&#247;           > E0 02 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000026C75C87350, 16 bytes long.
 Data: <  &#234;f&#247;           > 10 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000026C75C873A0, 16 bytes long.
 Data: <p &#234;f&#247;           > 70 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000026C75C87030, 16 bytes long.
 Data: < &#192;&#232;f&#247;           > 18 C0 E8 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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