Task 38675270

Name test_829-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND2407_0
Workunit 31617249
Created 26 Oct 2026, 7:46:33 UTC
Sent 26 Oct 2026, 7:46:39 UTC
Report deadline 31 Oct 2026, 7:46:39 UTC
Received 26 Oct 2026, 9:23:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654134
Run time 52 min 20 sec
CPU time 47 min 11 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,827.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 489.31 MB
Peak swap size 6.88 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:31:50 (32460): wrapper (7.9.26016): starting
02:31:50 (32460): 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
02:31:54 (32460): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:31:54 (32460): 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
03:22:37 (32460): C:/Windows/system32/cmd.exe exited; CPU time 2831.046875
03:22:37 (32460): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 73780649 bytes.
Dumping objects ->
{3835490} normal block at 0x000001A14E4050D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x000001A14E4053E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x000001A14E405370, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835457} normal block at 0x000001A14E405300, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x000001A14E405220, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835415} normal block at 0x000001A150014600, 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) : {3835402} normal block at 0x000001A14E3FE3D0, 8 bytes long.
 Data: <  sN&#161;   > 00 00 73 4E A1 01 00 00 
{3833961} normal block at 0x000001A14E3FDE80, 8 bytes long.
 Data: < &#235;MN&#161;   > 80 EB 4D 4E A1 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001A14E401760, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A14E3EFD40, 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 0x000001A14E406710, 16 bytes long.
 Data: <Xo@N&#161;           > 58 6F 40 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A14E406300, 16 bytes long.
 Data: <0o@N&#161;           > 30 6F 40 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A14E3FF6F0, 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 0x000001A14E405F40, 16 bytes long.
 Data: < o@N&#161;           > 08 6F 40 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A14E406670, 16 bytes long.
 Data: <&#224;n@N&#161;           > E0 6E 40 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A14E406580, 16 bytes long.
 Data: <&#184;n@N&#161;           > B8 6E 40 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A14E406350, 16 bytes long.
 Data: < n@N&#161;           > 90 6E 40 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A14E405140, 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 0x000001A14E406490, 16 bytes long.
 Data: <8 ?N&#161;           > 38 08 3F 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A14E3FFC90, 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 0x000001A14E406620, 16 bytes long.
 Data: <  ?N&#161;           > 10 08 3F 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A14E406260, 16 bytes long.
 Data: <&#232; ?N&#161;           > E8 07 3F 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A14E405E50, 16 bytes long.
 Data: <&#192; ?N&#161;           > C0 07 3F 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A14E406170, 16 bytes long.
 Data: <  ?N&#161;           > 98 07 3F 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A14E406210, 16 bytes long.
 Data: <p ?N&#161;           > 70 07 3F 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A14E406120, 16 bytes long.
 Data: <H ?N&#161;           > 48 07 3F 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A14E400110, 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 0x000001A14E4063F0, 16 bytes long.
 Data: <  ?N&#161;           > 20 07 3F 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A14E3F0720, 320 bytes long.
 Data: <&#240;c@N&#161;     @N&#161;   > F0 63 40 4E A1 01 00 00 10 01 40 4E A1 01 00 00 
{276} normal block at 0x000001A14E4066C0, 16 bytes long.
 Data: <pn@N&#161;           > 70 6E 40 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A14E4060D0, 16 bytes long.
 Data: <Hn@N&#161;           > 48 6E 40 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A14E3FF690, 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 0x000001A14E406BC0, 16 bytes long.
 Data: < n@N&#161;           > 20 6E 40 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A14E3FFAB0, 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 0x000001A14E406080, 16 bytes long.
 Data: <hm@N&#161;           > 68 6D 40 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A14E405EA0, 16 bytes long.
 Data: <@m@N&#161;           > 40 6D 40 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A14E406530, 16 bytes long.
 Data: < m@N&#161;           > 18 6D 40 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A14E406AD0, 16 bytes long.
 Data: <&#240;l@N&#161;           > F0 6C 40 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A14E406850, 16 bytes long.
 Data: <&#200;l@N&#161;           > C8 6C 40 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A14E4065D0, 16 bytes long.
 Data: <&#160;l@N&#161;           > A0 6C 40 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A14E405D60, 16 bytes long.
 Data: <PT@N&#161;           > 50 54 40 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A14E405450, 40 bytes long.
 Data: <`]@N&#161;    F P&#161;   > 60 5D 40 4E A1 01 00 00 00 46 01 50 A1 01 00 00 
{262} normal block at 0x000001A14E4069E0, 16 bytes long.
 Data: < l@N&#161;           > 80 6C 40 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A14E405EF0, 16 bytes long.
 Data: <Xl@N&#161;           > 58 6C 40 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A14E3FFE10, 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 0x000001A14E4064E0, 16 bytes long.
 Data: <0l@N&#161;           > 30 6C 40 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A14E406C30, 992 bytes long.
 Data: <&#224;d@N&#161;    &#254;?N&#161;   > E0 64 40 4E A1 01 00 00 10 FE 3F 4E A1 01 00 00 
{94} normal block at 0x000001A14E3FFB70, 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 0x000001A14E3FDBB0, 16 bytes long.
 Data: <P&#230;>N&#161;           > 50 E6 3E 4E A1 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001A14E3EE650, 40 bytes long.
 Data: <&#176;&#219;?N&#161;   p&#251;?N&#161;   > B0 DB 3F 4E A1 01 00 00 70 FB 3F 4E A1 01 00 00 
{71} normal block at 0x000001A14E3FE380, 16 bytes long.
 Data: < &#234;&#211;&#135;&#246;           > 80 EA D3 87 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A14E3FE2E0, 16 bytes long.
 Data: <@&#233;&#211;&#135;&#246;           > 40 E9 D3 87 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A14E3FDF20, 16 bytes long.
 Data: <&#248;W&#208;&#135;&#246;           > F8 57 D0 87 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A14E3FDAC0, 16 bytes long.
 Data: <&#216;W&#208;&#135;&#246;           > D8 57 D0 87 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A14E3FE330, 16 bytes long.
 Data: <P &#208;&#135;&#246;           > 50 04 D0 87 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A14E3FE650, 16 bytes long.
 Data: <0 &#208;&#135;&#246;           > 30 04 D0 87 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A14E3FE150, 16 bytes long.
 Data: <&#224; &#208;&#135;&#246;           > E0 02 D0 87 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A14E3FDC50, 16 bytes long.
 Data: <  &#208;&#135;&#246;           > 10 04 D0 87 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A14E3FE100, 16 bytes long.
 Data: <p &#208;&#135;&#246;           > 70 04 D0 87 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A14E3FE1A0, 16 bytes long.
 Data: < &#192;&#206;&#135;&#246;           > 18 C0 CE 87 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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