Task 38686695

Name test_641-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND1874_0
Workunit 31628117
Created 28 Oct 2026, 3:55:41 UTC
Sent 28 Oct 2026, 3:55:43 UTC
Report deadline 2 Nov 2026, 3:55:43 UTC
Received 28 Oct 2026, 5:32:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 1 hours 35 min 56 sec
CPU time 1 hours 24 min 40 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 717.88 MB
Peak swap size 12.96 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:57:52 (38124): wrapper (7.9.26016): starting
23:57:52 (38124): 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
23:57:58 (38124): Library/usr/bin/tar.exe exited; CPU time 0.046875
23:57:58 (38124): 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\2\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\2\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
01:31:50 (38124): C:/Windows/system32/cmd.exe exited; CPU time 5080.906250
01:31:50 (38124): 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: 112719347 bytes.
Dumping objects ->
{3835347} normal block at 0x0000010B38BA89A0, 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 0x0000010B38BA8930, 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 0x0000010B38BA8070, 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 0x0000010B36E3BBB0, 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 0x0000010B36E3BB40, 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 0x0000010B38B4B780, 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 0x0000010B38BAD940, 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 0x0000010B36E37380, 8 bytes long.
 Data: <  &#221;6    > 00 00 DD 36 0B 01 00 00 
{3834590} normal block at 0x0000010B38BAD470, 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 0x0000010B36E36660, 8 bytes long.
 Data: <  &#190;8    > 90 88 BE 38 0B 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000010B36E406F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000010B36E25DA0, 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 0x0000010B36E418C0, 16 bytes long.
 Data: <&#168;=&#228;6            > A8 3D E4 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000010B36E41D20, 16 bytes long.
 Data: < =&#228;6            > 80 3D E4 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000010B36E3DB40, 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 0x0000010B36E42310, 16 bytes long.
 Data: <X=&#228;6            > 58 3D E4 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000010B36E416E0, 16 bytes long.
 Data: <0=&#228;6            > 30 3D E4 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000010B36E42270, 16 bytes long.
 Data: < =&#228;6            > 08 3D E4 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000010B36E41690, 16 bytes long.
 Data: <&#224;<&#228;6            > E0 3C E4 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000010B36E3B980, 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 0x0000010B36E42220, 16 bytes long.
 Data: <8]&#226;6            > 38 5D E2 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000010B36E3DA20, 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 0x0000010B36E421D0, 16 bytes long.
 Data: < ]&#226;6            > 10 5D E2 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000010B36E41CD0, 16 bytes long.
 Data: <&#232;\&#226;6            > E8 5C E2 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000010B36E41F50, 16 bytes long.
 Data: <&#192;\&#226;6            > C0 5C E2 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000010B36E42180, 16 bytes long.
 Data: < \&#226;6            > 98 5C E2 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000010B36E41C80, 16 bytes long.
 Data: <p\&#226;6            > 70 5C E2 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000010B36E415F0, 16 bytes long.
 Data: <H\&#226;6            > 48 5C E2 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000010B36E3CE80, 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 0x0000010B36E41870, 16 bytes long.
 Data: < \&#226;6            > 20 5C E2 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000010B36E25C20, 320 bytes long.
 Data: <p &#228;6     &#206;&#227;6    > 70 18 E4 36 0B 01 00 00 80 CE E3 36 0B 01 00 00 
{270} normal block at 0x0000010B36E415A0, 16 bytes long.
 Data: <&#192;<&#228;6            > C0 3C E4 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000010B36E41550, 16 bytes long.
 Data: < <&#228;6            > 98 3C E4 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000010B36E3D780, 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 0x0000010B36E41A50, 16 bytes long.
 Data: <p<&#228;6            > 70 3C E4 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000010B36E3DAE0, 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 0x0000010B36E42450, 16 bytes long.
 Data: <&#184;;&#228;6            > B8 3B E4 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000010B36E420E0, 16 bytes long.
 Data: < ;&#228;6            > 90 3B E4 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000010B36E417D0, 16 bytes long.
 Data: <h;&#228;6            > 68 3B E4 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000010B36E42090, 16 bytes long.
 Data: <@;&#228;6            > 40 3B E4 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000010B36E41820, 16 bytes long.
 Data: < ;&#228;6            > 18 3B E4 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000010B36E41780, 16 bytes long.
 Data: <&#240;:&#228;6            > F0 3A E4 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000010B36E42040, 16 bytes long.
 Data: < &#188;&#227;6            > 90 BC E3 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000010B36E3BC90, 40 bytes long.
 Data: <@ &#228;6     &#183;&#180;8    > 40 20 E4 36 0B 01 00 00 80 B7 B4 38 0B 01 00 00 
{256} normal block at 0x0000010B36E41500, 16 bytes long.
 Data: <&#208;:&#228;6            > D0 3A E4 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000010B36E41FF0, 16 bytes long.
 Data: <&#168;:&#228;6            > A8 3A E4 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000010B36E3D9C0, 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 0x0000010B36E41EB0, 16 bytes long.
 Data: < :&#228;6            > 80 3A E4 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000010B36E43A80, 992 bytes long.
 Data: <&#176; &#228;6    &#192;&#217;&#227;6    > B0 1E E4 36 0B 01 00 00 C0 D9 E3 36 0B 01 00 00 
{88} normal block at 0x0000010B36E3D4E0, 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 0x0000010B36E36DE0, 16 bytes long.
 Data: < &#185;&#227;6            > 10 B9 E3 36 0B 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000010B36E3B910, 40 bytes long.
 Data: <&#224;m&#227;6    &#224;&#212;&#227;6    > E0 6D E3 36 0B 01 00 00 E0 D4 E3 36 0B 01 00 00 
{65} normal block at 0x0000010B36E371A0, 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 0x0000010B36E36D40, 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 0x0000010B36E36840, 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 0x0000010B36E36A20, 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 0x0000010B36E37330, 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 0x0000010B36E37010, 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 0x0000010B36E37290, 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 0x0000010B36E36930, 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 0x0000010B36E368E0, 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 0x0000010B36E37240, 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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