Task 38661272

Name test_934-GPUGRID_TEST_ATM_40STEP_20261023-5-40-RND8174_0
Workunit 31604700
Created 24 Oct 2026, 15:29:45 UTC
Sent 24 Oct 2026, 15:38:12 UTC
Report deadline 29 Oct 2026, 15:38:12 UTC
Received 24 Oct 2026, 16:27:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643201
Run time 33 min 18 sec
CPU time 33 min 18 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 23,192.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.69 MB
Peak swap size 5.47 GB
Peak disk usage 1.57 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:42:20 (32824): wrapper (7.9.26016): starting
17:42:20 (32824): 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
17:42:22 (32824): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:42:22 (32824): 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
18:24:57 (32824): C:/Windows/system32/cmd.exe exited; CPU time 1998.437500
18:24:57 (32824): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 52353205 bytes.
Dumping objects ->
{3835256} normal block at 0x000001DDFA587BA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000001DDF89F4880, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001DDF89F4810, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x000001DDF89F4650, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001DDF89F4AB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x000001DDFA5957F0, 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) : {3835168} normal block at 0x000001DDF89EFE50, 8 bytes long.
 Data: <  &#210;&#248;&#221;   > 00 00 D2 F8 DD 01 00 00 
{3833957} normal block at 0x000001DDF89EFA90, 8 bytes long.
 Data: <&#208;F_&#250;&#221;   > D0 46 5F FA DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DDF89E63A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DDF89E6F90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001DDF89F5990, 16 bytes long.
 Data: <&#200;d&#159;&#248;&#221;           > C8 64 9F F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DDF89F5170, 16 bytes long.
 Data: <&#160;d&#159;&#248;&#221;           > A0 64 9F F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DDF89F0B60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001DDF89F5D50, 16 bytes long.
 Data: <xd&#159;&#248;&#221;           > 78 64 9F F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DDF89F5D00, 16 bytes long.
 Data: <Pd&#159;&#248;&#221;           > 50 64 9F F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DDF89F5C60, 16 bytes long.
 Data: <(d&#159;&#248;&#221;           > 28 64 9F F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DDF89F5120, 16 bytes long.
 Data: < d&#159;&#248;&#221;           > 00 64 9F F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DDF89F4500, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001DDF89F5E40, 16 bytes long.
 Data: <&#168;&#158;&#158;&#248;&#221;           > A8 9E 9E F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DDF89F0680, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001DDF89F5940, 16 bytes long.
 Data: < &#158;&#158;&#248;&#221;           > 80 9E 9E F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DDF89F5030, 16 bytes long.
 Data: <X&#158;&#158;&#248;&#221;           > 58 9E 9E F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DDF89F5260, 16 bytes long.
 Data: <0&#158;&#158;&#248;&#221;           > 30 9E 9E F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DDF89F5BC0, 16 bytes long.
 Data: < &#158;&#158;&#248;&#221;           > 08 9E 9E F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DDF89F5670, 16 bytes long.
 Data: <&#224; &#158;&#248;&#221;           > E0 9D 9E F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DDF89F5210, 16 bytes long.
 Data: <&#184; &#158;&#248;&#221;           > B8 9D 9E F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DDF89F08C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001DDF89F5EE0, 16 bytes long.
 Data: <  &#158;&#248;&#221;           > 90 9D 9E F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DDF89E9D90, 320 bytes long.
 Data: <&#224;^&#159;&#248;&#221;   &#192; &#159;&#248;&#221;   > E0 5E 9F F8 DD 01 00 00 C0 08 9F F8 DD 01 00 00 
{274} normal block at 0x000001DDF89F5580, 16 bytes long.
 Data: <&#224;c&#159;&#248;&#221;           > E0 63 9F F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DDF89F54E0, 16 bytes long.
 Data: <&#184;c&#159;&#248;&#221;           > B8 63 9F F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DDF89F0560, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001DDF89F5B20, 16 bytes long.
 Data: < c&#159;&#248;&#221;           > 90 63 9F F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DDF89F1100, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001DDF89F53A0, 16 bytes long.
 Data: <&#216;b&#159;&#248;&#221;           > D8 62 9F F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DDF89F5C10, 16 bytes long.
 Data: <&#176;b&#159;&#248;&#221;           > B0 62 9F F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DDF89F51C0, 16 bytes long.
 Data: < b&#159;&#248;&#221;           > 88 62 9F F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DDF89F5490, 16 bytes long.
 Data: <`b&#159;&#248;&#221;           > 60 62 9F F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DDF89F5A80, 16 bytes long.
 Data: <8b&#159;&#248;&#221;           > 38 62 9F F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DDF89F5F80, 16 bytes long.
 Data: < b&#159;&#248;&#221;           > 10 62 9F F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DDF89F55D0, 16 bytes long.
 Data: < D&#159;&#248;&#221;           > 20 44 9F F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DDF89F4420, 40 bytes long.
 Data: <&#208;U&#159;&#248;&#221;   &#240;WY&#250;&#221;   > D0 55 9F F8 DD 01 00 00 F0 57 59 FA DD 01 00 00 
{260} normal block at 0x000001DDF89F5CB0, 16 bytes long.
 Data: <&#240;a&#159;&#248;&#221;           > F0 61 9F F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DDF89F5800, 16 bytes long.
 Data: <&#200;a&#159;&#248;&#221;           > C8 61 9F F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DDF89F0E00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001DDF89F5AD0, 16 bytes long.
 Data: <&#160;a&#159;&#248;&#221;           > A0 61 9F F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DDF89F61A0, 992 bytes long.
 Data: <&#208;Z&#159;&#248;&#221;     &#159;&#248;&#221;   > D0 5A 9F F8 DD 01 00 00 00 0E 9F F8 DD 01 00 00 
{92} normal block at 0x000001DDF89F0DA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001DDF89EF540, 16 bytes long.
 Data: <p&#238; &#248;&#221;           > 70 EE 9D F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001DDF89DEE70, 40 bytes long.
 Data: <@&#245;&#158;&#248;&#221;   &#160; &#159;&#248;&#221;   > 40 F5 9E F8 DD 01 00 00 A0 0D 9F F8 DD 01 00 00 
{69} normal block at 0x000001DDF89EF5E0, 16 bytes long.
 Data: < &#234;v&#170;&#247;           > 80 EA 76 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DDF89EFB30, 16 bytes long.
 Data: <@&#233;v&#170;&#247;           > 40 E9 76 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DDF89F00D0, 16 bytes long.
 Data: <&#248;Ws&#170;&#247;           > F8 57 73 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DDF89F0170, 16 bytes long.
 Data: <&#216;Ws&#170;&#247;           > D8 57 73 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DDF89EFF40, 16 bytes long.
 Data: <P s&#170;&#247;           > 50 04 73 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DDF89EF590, 16 bytes long.
 Data: <0 s&#170;&#247;           > 30 04 73 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DDF89EF720, 16 bytes long.
 Data: <&#224; s&#170;&#247;           > E0 02 73 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DDF89F02B0, 16 bytes long.
 Data: <  s&#170;&#247;           > 10 04 73 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DDF89EF6D0, 16 bytes long.
 Data: <p s&#170;&#247;           > 70 04 73 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DDF89EFCC0, 16 bytes long.
 Data: < &#192;q&#170;&#247;           > 18 C0 71 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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