Task 38684647

Name test_372-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND5678_0
Workunit 31626155
Created 27 Oct 2026, 17:18:35 UTC
Sent 27 Oct 2026, 17:18:37 UTC
Report deadline 1 Nov 2026, 17:18:37 UTC
Received 27 Oct 2026, 19:41:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618086
Run time 57 min 35 sec
CPU time 50 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,339.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 737.05 MB
Peak swap size 8.43 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:46:08 (13044): wrapper (7.9.26016): starting
11:46:08 (13044): 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
11:46:11 (13044): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:46:11 (13044): 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
12:40:55 (13044): C:/Windows/system32/cmd.exe exited; CPU time 3031.515625
12:40:55 (13044): 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: 63541849 bytes.
Dumping objects ->
{3835458} normal block at 0x000001BA91E54980, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835447} normal block at 0x000001BA91E54670, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835436} normal block at 0x000001BA91E54130, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835425} normal block at 0x000001BA900C5660, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835414} normal block at 0x000001BA900C5580, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835383} normal block at 0x000001BA91DFA240, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835372} normal block at 0x000001BA91E0F850, 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) : {3835369} normal block at 0x000001BA900BDC40, 8 bytes long.
 Data: <  L &#186;   > 00 00 4C 90 BA 01 00 00 
{3834654} normal block at 0x000001BA91E0F590, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001BA900BE690, 8 bytes long.
 Data: <0M&#232;&#145;&#186;   > 30 4D E8 91 BA 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001BA900C2770, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001BA900B70A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001BA900C5F90, 16 bytes long.
 Data: <&#184;r  &#186;           > B8 72 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BA900C5FE0, 16 bytes long.
 Data: < r  &#186;           > 90 72 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BA900C0220, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001BA900C6B20, 16 bytes long.
 Data: <hr  &#186;           > 68 72 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BA900C6670, 16 bytes long.
 Data: <@r  &#186;           > 40 72 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BA900C6260, 16 bytes long.
 Data: < r  &#186;           > 18 72 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BA900C5DB0, 16 bytes long.
 Data: <&#240;q  &#186;           > F0 71 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BA900C5740, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001BA900C65D0, 16 bytes long.
 Data: <hZ  &#186;           > 68 5A 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BA900C0700, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001BA900C5D60, 16 bytes long.
 Data: <@Z  &#186;           > 40 5A 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BA900C61C0, 16 bytes long.
 Data: < Z  &#186;           > 18 5A 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BA900C5D10, 16 bytes long.
 Data: <&#240;Y  &#186;           > F0 59 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BA900C60D0, 16 bytes long.
 Data: <&#200;Y  &#186;           > C8 59 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BA900C6710, 16 bytes long.
 Data: <&#160;Y  &#186;           > A0 59 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BA900C6620, 16 bytes long.
 Data: <xY  &#186;           > 78 59 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BA900BFD40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001BA900C62B0, 16 bytes long.
 Data: <PY  &#186;           > 50 59 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BA900C5950, 320 bytes long.
 Data: <&#176;b  &#186;   @&#253;  &#186;   > B0 62 0C 90 BA 01 00 00 40 FD 0B 90 BA 01 00 00 
{278} normal block at 0x000001BA900C6440, 16 bytes long.
 Data: <&#208;q  &#186;           > D0 71 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BA900C5C70, 16 bytes long.
 Data: <&#168;q  &#186;           > A8 71 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BA900BFEC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001BA900C6170, 16 bytes long.
 Data: < q  &#186;           > 80 71 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BA900C0820, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001BA900C6120, 16 bytes long.
 Data: <&#200;p  &#186;           > C8 70 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BA900C6350, 16 bytes long.
 Data: <&#160;p  &#186;           > A0 70 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BA900C6850, 16 bytes long.
 Data: <xp  &#186;           > 78 70 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BA900C6580, 16 bytes long.
 Data: <Pp  &#186;           > 50 70 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BA900C63F0, 16 bytes long.
 Data: <(p  &#186;           > 28 70 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BA900C6800, 16 bytes long.
 Data: < p  &#186;           > 00 70 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BA900C6AD0, 16 bytes long.
 Data: <&#192;S  &#186;           > C0 53 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BA900C53C0, 40 bytes long.
 Data: <&#208;j  &#186;   @&#162;&#223;&#145;&#186;   > D0 6A 0C 90 BA 01 00 00 40 A2 DF 91 BA 01 00 00 
{264} normal block at 0x000001BA900C5CC0, 16 bytes long.
 Data: <&#224;o  &#186;           > E0 6F 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BA900C63A0, 16 bytes long.
 Data: <&#184;o  &#186;           > B8 6F 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BA900C0340, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001BA900C5C20, 16 bytes long.
 Data: < o  &#186;           > 90 6F 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BA900C6F90, 992 bytes long.
 Data: < \  &#186;   @   &#186;   > 20 5C 0C 90 BA 01 00 00 40 03 0C 90 BA 01 00 00 
{96} normal block at 0x000001BA900C01C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001BA900BDB50, 16 bytes long.
 Data: <PS  &#186;           > 50 53 0C 90 BA 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001BA900C5350, 40 bytes long.
 Data: <P&#219;  &#186;   &#192;   &#186;   > 50 DB 0B 90 BA 01 00 00 C0 01 0C 90 BA 01 00 00 
{73} normal block at 0x000001BA900BE640, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 06 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001BA900BE190, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 06 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001BA900BE0F0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 03 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BA900BDD80, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 03 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BA900BE140, 16 bytes long.
 Data: <P   &#246;           > 50 04 03 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BA900BE0A0, 16 bytes long.
 Data: <0   &#246;           > 30 04 03 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BA900BE3C0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 03 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BA900BE5A0, 16 bytes long.
 Data: <    &#246;           > 10 04 03 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BA900BE550, 16 bytes long.
 Data: <p   &#246;           > 70 04 03 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BA900BDAB0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 01 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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