Task 38663188

Name test_410-GPUGRID_TEST_ATM_40STEP_20261023-7-40-RND0092_0
Workunit 31606411
Created 24 Oct 2026, 21:30:42 UTC
Sent 24 Oct 2026, 21:30:49 UTC
Report deadline 29 Oct 2026, 21:30:49 UTC
Received 24 Oct 2026, 23:26:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613000
Run time 1 hours 11 min 14 sec
CPU time 1 hours 2 min 32 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 3,094.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 642.84 MB
Peak swap size 2.17 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:58:58 (28328): wrapper (7.9.26016): starting
04:58:58 (28328): 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
04:59:15 (28328): Library/usr/bin/tar.exe exited; CPU time 0.062500
04:59:15 (28328): 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
06:25:23 (28328): C:/Windows/system32/cmd.exe exited; CPU time 3752.609375
06:25:23 (28328): 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: 106706959 bytes.
Dumping objects ->
{3835217} normal block at 0x000001E5A57315D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001E5A57313A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x000001E5A5730B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835184} normal block at 0x000001E5A57316B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000001E5A5731170, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835142} normal block at 0x000001E5A58E7990, 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) : {3835128} normal block at 0x000001E5A3DB77B0, 8 bytes long.
 Data: <  &#210;&#163;&#229;   > 00 00 D2 A3 E5 01 00 00 
{3833963} normal block at 0x000001E5A3DB7BC0, 8 bytes long.
 Data: <`(&#220;&#163;&#229;   > 60 28 DC A3 E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E5A3DC3EF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E5A3DA6A50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001E5A3DC4EE0, 16 bytes long.
 Data: <&#168;q&#220;&#163;&#229;           > A8 71 DC A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E5A3DC4E90, 16 bytes long.
 Data: < q&#220;&#163;&#229;           > 80 71 DC A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E5A3DBC5F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001E5A3DC5250, 16 bytes long.
 Data: <Xq&#220;&#163;&#229;           > 58 71 DC A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E5A3DC5200, 16 bytes long.
 Data: <0q&#220;&#163;&#229;           > 30 71 DC A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E5A3DC5930, 16 bytes long.
 Data: < q&#220;&#163;&#229;           > 08 71 DC A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E5A3DC5C50, 16 bytes long.
 Data: <&#224;p&#220;&#163;&#229;           > E0 70 DC A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E5A3DBDBD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001E5A3DC5020, 16 bytes long.
 Data: <&#232;i&#218;&#163;&#229;           > E8 69 DA A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E5A3DBD070, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001E5A3DC4FD0, 16 bytes long.
 Data: <&#192;i&#218;&#163;&#229;           > C0 69 DA A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E5A3DC5480, 16 bytes long.
 Data: < i&#218;&#163;&#229;           > 98 69 DA A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E5A3DC5390, 16 bytes long.
 Data: <pi&#218;&#163;&#229;           > 70 69 DA A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E5A3DC58E0, 16 bytes long.
 Data: <Hi&#218;&#163;&#229;           > 48 69 DA A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E5A3DC59D0, 16 bytes long.
 Data: < i&#218;&#163;&#229;           > 20 69 DA A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E5A3DC5160, 16 bytes long.
 Data: <&#248;h&#218;&#163;&#229;           > F8 68 DA A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E5A3DBCBF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001E5A3DC5840, 16 bytes long.
 Data: <&#208;h&#218;&#163;&#229;           > D0 68 DA A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E5A3DA68D0, 320 bytes long.
 Data: <@X&#220;&#163;&#229;   &#240;&#203;&#219;&#163;&#229;   > 40 58 DC A3 E5 01 00 00 F0 CB DB A3 E5 01 00 00 
{277} normal block at 0x000001E5A3DC5B60, 16 bytes long.
 Data: <&#192;p&#220;&#163;&#229;           > C0 70 DC A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E5A3DC4E40, 16 bytes long.
 Data: < p&#220;&#163;&#229;           > 98 70 DC A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E5A3DBCB90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001E5A3DC52F0, 16 bytes long.
 Data: <pp&#220;&#163;&#229;           > 70 70 DC A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E5A3DBD370, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001E5A3DC5C00, 16 bytes long.
 Data: <&#184;o&#220;&#163;&#229;           > B8 6F DC A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E5A3DC50C0, 16 bytes long.
 Data: < o&#220;&#163;&#229;           > 90 6F DC A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E5A3DC5430, 16 bytes long.
 Data: <ho&#220;&#163;&#229;           > 68 6F DC A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E5A3DC5110, 16 bytes long.
 Data: <@o&#220;&#163;&#229;           > 40 6F DC A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E5A3DC5980, 16 bytes long.
 Data: < o&#220;&#163;&#229;           > 18 6F DC A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E5A3DC55C0, 16 bytes long.
 Data: <&#240;n&#220;&#163;&#229;           > F0 6E DC A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E5A3DC5700, 16 bytes long.
 Data: <&#160;&#217;&#219;&#163;&#229;           > A0 D9 DB A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E5A3DBD9A0, 40 bytes long.
 Data: < W&#220;&#163;&#229;    y&#142;&#165;&#229;   > 00 57 DC A3 E5 01 00 00 90 79 8E A5 E5 01 00 00 
{263} normal block at 0x000001E5A3DC5AC0, 16 bytes long.
 Data: <&#208;n&#220;&#163;&#229;           > D0 6E DC A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E5A3DC56B0, 16 bytes long.
 Data: <&#168;n&#220;&#163;&#229;           > A8 6E DC A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E5A3DBCAD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001E5A3DC5A70, 16 bytes long.
 Data: < n&#220;&#163;&#229;           > 80 6E DC A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E5A3DC6E80, 992 bytes long.
 Data: <pZ&#220;&#163;&#229;   &#208;&#202;&#219;&#163;&#229;   > 70 5A DC A3 E5 01 00 00 D0 CA DB A3 E5 01 00 00 
{95} normal block at 0x000001E5A3DBD190, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001E5A3DB7DA0, 16 bytes long.
 Data: < &#215;&#219;&#163;&#229;           > 00 D7 DB A3 E5 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001E5A3DBD700, 40 bytes long.
 Data: <&#160;}&#219;&#163;&#229;    &#209;&#219;&#163;&#229;   > A0 7D DB A3 E5 01 00 00 90 D1 DB A3 E5 01 00 00 
{72} normal block at 0x000001E5A3DB8020, 16 bytes long.
 Data: < &#234;&#183;&#187;&#246;           > 80 EA B7 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E5A3DB8430, 16 bytes long.
 Data: <@&#233;&#183;&#187;&#246;           > 40 E9 B7 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E5A3DB76C0, 16 bytes long.
 Data: <&#248;W&#180;&#187;&#246;           > F8 57 B4 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E5A3DB7F30, 16 bytes long.
 Data: <&#216;W&#180;&#187;&#246;           > D8 57 B4 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E5A3DB83E0, 16 bytes long.
 Data: <P &#180;&#187;&#246;           > 50 04 B4 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E5A3DB7A30, 16 bytes long.
 Data: <0 &#180;&#187;&#246;           > 30 04 B4 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E5A3DB8340, 16 bytes long.
 Data: <&#224; &#180;&#187;&#246;           > E0 02 B4 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E5A3DB7FD0, 16 bytes long.
 Data: <  &#180;&#187;&#246;           > 10 04 B4 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E5A3DB82F0, 16 bytes long.
 Data: <p &#180;&#187;&#246;           > 70 04 B4 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E5A3DB85C0, 16 bytes long.
 Data: < &#192;&#178;&#187;&#246;           > 18 C0 B2 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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