Task 38675384

Name test_22-GPUGRID_TEST_ATM_40STEP_20261023-8-40-RND2898_0
Workunit 31617357
Created 26 Oct 2026, 8:08:23 UTC
Sent 26 Oct 2026, 8:08:33 UTC
Report deadline 31 Oct 2026, 8:08:33 UTC
Received 26 Oct 2026, 8:28:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622645
Run time 19 min 46 sec
CPU time 18 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 46,093.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.48 MB
Peak swap size 6.97 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:09:33 (32800): wrapper (7.9.26016): starting
09:09:33 (32800): 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
09:09:34 (32800): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:09:34 (32800): 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\0\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\0\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
09:28:26 (32800): C:/Windows/system32/cmd.exe exited; CPU time 1111.046875
09:28:26 (32800): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 21334897 bytes.
Dumping objects ->
{3835277} normal block at 0x000001CDF897B850, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001CDF897B2A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000001CDF8955150, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x000001CDF8954F90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001CDF8954E40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x000001CDFA4E9980, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x000001CDFA4FEB50, 102 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) : {3835188} normal block at 0x000001CDF894F4B0, 8 bytes long.
 Data: <  &#197;&#248;&#205;   > 00 00 C5 F8 CD 01 00 00 
{3834570} normal block at 0x000001CDFA4FECB0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001CDF894F320, 8 bytes long.
 Data: <p&#218;&#147;&#248;&#205;   > 70 DA 93 F8 CD 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001CDF894E0E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CDF89460E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001CDF8955FE0, 16 bytes long.
 Data: <&#232;k&#149;&#248;&#205;           > E8 6B 95 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CDF89559F0, 16 bytes long.
 Data: <&#192;k&#149;&#248;&#205;           > C0 6B 95 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CDF8950C90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001CDF8955950, 16 bytes long.
 Data: < k&#149;&#248;&#205;           > 98 6B 95 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CDF8955EF0, 16 bytes long.
 Data: <pk&#149;&#248;&#205;           > 70 6B 95 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CDF89565D0, 16 bytes long.
 Data: <Hk&#149;&#248;&#205;           > 48 6B 95 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CDF8955900, 16 bytes long.
 Data: < k&#149;&#248;&#205;           > 20 6B 95 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CDF89552A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001CDF8956760, 16 bytes long.
 Data: <&#200;&#245;&#147;&#248;&#205;           > C8 F5 93 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CDF8950930, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001CDF8956850, 16 bytes long.
 Data: <&#160;&#245;&#147;&#248;&#205;           > A0 F5 93 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CDF8955EA0, 16 bytes long.
 Data: <x&#245;&#147;&#248;&#205;           > 78 F5 93 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CDF8955B30, 16 bytes long.
 Data: <P&#245;&#147;&#248;&#205;           > 50 F5 93 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CDF8955F90, 16 bytes long.
 Data: <(&#245;&#147;&#248;&#205;           > 28 F5 93 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CDF8955D60, 16 bytes long.
 Data: < &#245;&#147;&#248;&#205;           > 00 F5 93 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CDF8955E50, 16 bytes long.
 Data: <&#216;&#244;&#147;&#248;&#205;           > D8 F4 93 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CDF8950BD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001CDF8956260, 16 bytes long.
 Data: <&#176;&#244;&#147;&#248;&#205;           > B0 F4 93 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CDF893F4B0, 320 bytes long.
 Data: <`b&#149;&#248;&#205;   &#208; &#149;&#248;&#205;   > 60 62 95 F8 CD 01 00 00 D0 0B 95 F8 CD 01 00 00 
{276} normal block at 0x000001CDF89561C0, 16 bytes long.
 Data: < k&#149;&#248;&#205;           > 00 6B 95 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CDF8956800, 16 bytes long.
 Data: <&#216;j&#149;&#248;&#205;           > D8 6A 95 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CDF8950330, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001CDF89567B0, 16 bytes long.
 Data: <&#176;j&#149;&#248;&#205;           > B0 6A 95 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CDF8950090, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001CDF8956620, 16 bytes long.
 Data: <&#248;i&#149;&#248;&#205;           > F8 69 95 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CDF8956350, 16 bytes long.
 Data: <&#208;i&#149;&#248;&#205;           > D0 69 95 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CDF8956210, 16 bytes long.
 Data: <&#168;i&#149;&#248;&#205;           > A8 69 95 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CDF8955F40, 16 bytes long.
 Data: < i&#149;&#248;&#205;           > 80 69 95 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CDF89563A0, 16 bytes long.
 Data: <Xi&#149;&#248;&#205;           > 58 69 95 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CDF8956300, 16 bytes long.
 Data: <0i&#149;&#248;&#205;           > 30 69 95 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CDF89560D0, 16 bytes long.
 Data: <&#224;P&#149;&#248;&#205;           > E0 50 95 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CDF89550E0, 40 bytes long.
 Data: <&#208;`&#149;&#248;&#205;     N&#250;&#205;   > D0 60 95 F8 CD 01 00 00 80 99 4E FA CD 01 00 00 
{262} normal block at 0x000001CDF89562B0, 16 bytes long.
 Data: < i&#149;&#248;&#205;           > 10 69 95 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CDF8955B80, 16 bytes long.
 Data: <&#232;h&#149;&#248;&#205;           > E8 68 95 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CDF894FFD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001CDF89559A0, 16 bytes long.
 Data: <&#192;h&#149;&#248;&#205;           > C0 68 95 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CDF89568C0, 992 bytes long.
 Data: <&#160;Y&#149;&#248;&#205;   &#208;&#255;&#148;&#248;&#205;   > A0 59 95 F8 CD 01 00 00 D0 FF 94 F8 CD 01 00 00 
{94} normal block at 0x000001CDF894FF70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001CDF894F230, 16 bytes long.
 Data: <`&#232;&#147;&#248;&#205;           > 60 E8 93 F8 CD 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001CDF893E860, 40 bytes long.
 Data: <0&#242;&#148;&#248;&#205;   p&#255;&#148;&#248;&#205;   > 30 F2 94 F8 CD 01 00 00 70 FF 94 F8 CD 01 00 00 
{71} normal block at 0x000001CDF894EE70, 16 bytes long.
 Data: < &#234;&#237;M&#247;           > 80 EA ED 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CDF894F1E0, 16 bytes long.
 Data: <@&#233;&#237;M&#247;           > 40 E9 ED 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CDF894F640, 16 bytes long.
 Data: <&#248;W&#234;M&#247;           > F8 57 EA 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CDF894F460, 16 bytes long.
 Data: <&#216;W&#234;M&#247;           > D8 57 EA 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CDF894F6E0, 16 bytes long.
 Data: <P &#234;M&#247;           > 50 04 EA 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CDF894F870, 16 bytes long.
 Data: <0 &#234;M&#247;           > 30 04 EA 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CDF894F280, 16 bytes long.
 Data: <&#224; &#234;M&#247;           > E0 02 EA 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CDF894F410, 16 bytes long.
 Data: <  &#234;M&#247;           > 10 04 EA 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CDF894ED80, 16 bytes long.
 Data: <p &#234;M&#247;           > 70 04 EA 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CDF894F730, 16 bytes long.
 Data: < &#192;&#232;M&#247;           > 18 C0 E8 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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