Task 38686140

Name test_222-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND9974_0
Workunit 31627580
Created 28 Oct 2026, 0:53:45 UTC
Sent 28 Oct 2026, 0:53:48 UTC
Report deadline 2 Nov 2026, 0:53:48 UTC
Received 28 Oct 2026, 3:53:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 1 hours 44 min 36 sec
CPU time 1 hours 31 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,490.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.60 MB
Peak swap size 12.96 GB
Peak disk usage 4.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:09:39 (2752): wrapper (7.9.26016): starting
22:09:39 (2752): 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
22:09:45 (2752): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:09:45 (2752): 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\BOINC2\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\BOINC2\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
23:52:42 (2752): C:/Windows/system32/cmd.exe exited; CPU time 5486.156250
23:52:42 (2752): 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: 123726959 bytes.
Dumping objects ->
{3835347} normal block at 0x000001FC441F83B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x000001FC441F8490, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x000001FC441F8A40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835314} normal block at 0x000001FC4237EC00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000001FC4237EA40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835272} normal block at 0x000001FC4410D280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000001FC4416E980, 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) : {3835258} normal block at 0x000001FC42378660, 8 bytes long.
 Data: <  &#234;C&#252;   > 00 00 EA 43 FC 01 00 00 
{3834590} normal block at 0x000001FC4416F270, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001FC42378DE0, 8 bytes long.
 Data: <&#176;p D&#252;   > B0 70 1F 44 FC 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001FC42381CF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FC42365C20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001FC42383B40, 16 bytes long.
 Data: <8O8B&#252;           > 38 4F 38 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FC42383AF0, 16 bytes long.
 Data: < O8B&#252;           > 10 4F 38 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FC4237D630, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001FC42383140, 16 bytes long.
 Data: <&#232;N8B&#252;           > E8 4E 38 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FC42383410, 16 bytes long.
 Data: <&#192;N8B&#252;           > C0 4E 38 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FC42383460, 16 bytes long.
 Data: < N8B&#252;           > 98 4E 38 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FC42383AA0, 16 bytes long.
 Data: <pN8B&#252;           > 70 4E 38 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FC4237E880, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001FC42383910, 16 bytes long.
 Data: < &#206;6B&#252;           > 18 CE 36 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FC4237D270, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001FC423838C0, 16 bytes long.
 Data: <&#240;&#205;6B&#252;           > F0 CD 36 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FC42383780, 16 bytes long.
 Data: <&#200;&#205;6B&#252;           > C8 CD 36 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FC42383230, 16 bytes long.
 Data: <&#160;&#205;6B&#252;           > A0 CD 36 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FC423831E0, 16 bytes long.
 Data: <x&#205;6B&#252;           > 78 CD 36 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FC42382F10, 16 bytes long.
 Data: <P&#205;6B&#252;           > 50 CD 36 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FC423835F0, 16 bytes long.
 Data: <(&#205;6B&#252;           > 28 CD 36 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FC4237D150, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001FC42382C40, 16 bytes long.
 Data: < &#205;6B&#252;           > 00 CD 36 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FC4236CD00, 320 bytes long.
 Data: <@,8B&#252;   P&#209;7B&#252;   > 40 2C 38 42 FC 01 00 00 50 D1 37 42 FC 01 00 00 
{270} normal block at 0x000001FC423836E0, 16 bytes long.
 Data: <PN8B&#252;           > 50 4E 38 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FC42382CE0, 16 bytes long.
 Data: <(N8B&#252;           > 28 4E 38 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FC4237D0F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001FC42383550, 16 bytes long.
 Data: < N8B&#252;           > 00 4E 38 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FC4237D090, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001FC42383280, 16 bytes long.
 Data: <HM8B&#252;           > 48 4D 38 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FC42383690, 16 bytes long.
 Data: < M8B&#252;           > 20 4D 38 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FC42383A50, 16 bytes long.
 Data: <&#248;L8B&#252;           > F8 4C 38 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FC42382D80, 16 bytes long.
 Data: <&#208;L8B&#252;           > D0 4C 38 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FC42383050, 16 bytes long.
 Data: <&#168;L8B&#252;           > A8 4C 38 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FC42382E20, 16 bytes long.
 Data: < L8B&#252;           > 80 4C 38 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FC42383A00, 16 bytes long.
 Data: < &#239;7B&#252;           > 10 EF 37 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FC4237EF10, 40 bytes long.
 Data: < :8B&#252;    &#210; D&#252;   > 00 3A 38 42 FC 01 00 00 80 D2 10 44 FC 01 00 00 
{256} normal block at 0x000001FC42383640, 16 bytes long.
 Data: <`L8B&#252;           > 60 4C 38 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FC42383370, 16 bytes long.
 Data: <8L8B&#252;           > 38 4C 38 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001FC4237CE50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001FC42383190, 16 bytes long.
 Data: < L8B&#252;           > 10 4C 38 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001FC42384C10, 992 bytes long.
 Data: < 18B&#252;   P&#206;7B&#252;   > 90 31 38 42 FC 01 00 00 50 CE 37 42 FC 01 00 00 
{88} normal block at 0x000001FC4237CD30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001FC42378B60, 16 bytes long.
 Data: <&#176;&#234;7B&#252;           > B0 EA 37 42 FC 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001FC4237EAB0, 40 bytes long.
 Data: <`&#139;7B&#252;   0&#205;7B&#252;   > 60 8B 37 42 FC 01 00 00 30 CD 37 42 FC 01 00 00 
{65} normal block at 0x000001FC42378250, 16 bytes long.
 Data: < &#234;F &#247;           > 80 EA 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FC423789D0, 16 bytes long.
 Data: <@&#233;F &#247;           > 40 E9 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FC42378020, 16 bytes long.
 Data: <&#248;WC &#247;           > F8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FC423786B0, 16 bytes long.
 Data: <&#216;WC &#247;           > D8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FC42378520, 16 bytes long.
 Data: <P C &#247;           > 50 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FC42378CA0, 16 bytes long.
 Data: <0 C &#247;           > 30 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FC42378430, 16 bytes long.
 Data: <&#224; C &#247;           > E0 02 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FC42378C50, 16 bytes long.
 Data: <  C &#247;           > 10 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001FC423788E0, 16 bytes long.
 Data: <p C &#247;           > 70 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001FC42378B10, 16 bytes long.
 Data: < &#192;A &#247;           > 18 C0 41 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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