Task 38680829

Name test_440-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND4444_0
Workunit 31622529
Created 27 Oct 2026, 1:45:09 UTC
Sent 27 Oct 2026, 1:45:16 UTC
Report deadline 1 Nov 2026, 1:45:16 UTC
Received 27 Oct 2026, 2:34:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652945
Run time 24 min 22 sec
CPU time 22 min 48 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 17,844.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 755.17 MB
Peak swap size 9.99 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
03:10:50 (37992): wrapper (7.9.26016): starting
03:10:50 (37992): 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
03:10:51 (37992): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:10:51 (37992): 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
03:34:21 (37992): C:/Windows/system32/cmd.exe exited; CPU time 1368.625000
03:34:21 (37992): 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: 27234065 bytes.
Dumping objects ->
{3835492} normal block at 0x000001E02D9A5C50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000001E02D9A5FD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000001E02D9A57F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835459} normal block at 0x000001E02D9A5B70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835448} normal block at 0x000001E02BB5FEF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835417} normal block at 0x000001E02D94AD10, 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) : {3835404} normal block at 0x000001E02BB61130, 8 bytes long.
 Data: <   +&#224;   > 00 00 8F 2B E0 01 00 00 
{3833967} normal block at 0x000001E02BB612C0, 8 bytes long.
 Data: <&#160; &#154;-&#224;   > A0 8D 9A 2D E0 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001E02BB5C8F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E02BB56A80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001E02BB6A2F0, 16 bytes long.
 Data: <&#200;&#195;&#186;+&#224;           > C8 C3 BA 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E02BB6A250, 16 bytes long.
 Data: <&#160;&#195;&#186;+&#224;           > A0 C3 BA 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E02BBAB500, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001E02BB6A070, 16 bytes long.
 Data: <x&#195;&#186;+&#224;           > 78 C3 BA 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E02BB6AC50, 16 bytes long.
 Data: <P&#195;&#186;+&#224;           > 50 C3 BA 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E02BB6AA70, 16 bytes long.
 Data: <(&#195;&#186;+&#224;           > 28 C3 BA 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E02BB6A9D0, 16 bytes long.
 Data: < &#195;&#186;+&#224;           > 00 C3 BA 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E02BB60120, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001E02BB6ACF0, 16 bytes long.
 Data: <&#216; &#182;+&#224;           > D8 0B B6 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E02BBABD40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001E02BB6ABB0, 16 bytes long.
 Data: <&#176; &#182;+&#224;           > B0 0B B6 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E02BB6A980, 16 bytes long.
 Data: <  &#182;+&#224;           > 88 0B B6 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E02BB6A110, 16 bytes long.
 Data: <` &#182;+&#224;           > 60 0B B6 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E02BB69F80, 16 bytes long.
 Data: <8 &#182;+&#224;           > 38 0B B6 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E02BB6AC00, 16 bytes long.
 Data: <  &#182;+&#224;           > 10 0B B6 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E02BB6A2A0, 16 bytes long.
 Data: <&#232; &#182;+&#224;           > E8 0A B6 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E02BBABF80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001E02BB6A930, 16 bytes long.
 Data: <&#192; &#182;+&#224;           > C0 0A B6 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E02BB60AC0, 320 bytes long.
 Data: <0&#169;&#182;+&#224;    &#191;&#186;+&#224;   > 30 A9 B6 2B E0 01 00 00 80 BF BA 2B E0 01 00 00 
{279} normal block at 0x000001E02BB6A8E0, 16 bytes long.
 Data: <&#224;&#194;&#186;+&#224;           > E0 C2 BA 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E02BB6A390, 16 bytes long.
 Data: <&#184;&#194;&#186;+&#224;           > B8 C2 BA 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E02BBAB920, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001E02BB6A890, 16 bytes long.
 Data: < &#194;&#186;+&#224;           > 90 C2 BA 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E02BBAB980, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001E02BB6AB60, 16 bytes long.
 Data: <&#216;&#193;&#186;+&#224;           > D8 C1 BA 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E02BB6AAC0, 16 bytes long.
 Data: <&#176;&#193;&#186;+&#224;           > B0 C1 BA 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E02BB6ADE0, 16 bytes long.
 Data: < &#193;&#186;+&#224;           > 88 C1 BA 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E02BB6A200, 16 bytes long.
 Data: <`&#193;&#186;+&#224;           > 60 C1 BA 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E02BB6A840, 16 bytes long.
 Data: <8&#193;&#186;+&#224;           > 38 C1 BA 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E02BB6A7F0, 16 bytes long.
 Data: < &#193;&#186;+&#224;           > 10 C1 BA 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E02BB69EE0, 16 bytes long.
 Data: <  &#182;+&#224;           > 00 02 B6 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E02BB60200, 40 bytes long.
 Data: <&#224;&#158;&#182;+&#224;    &#173;&#148;-&#224;   > E0 9E B6 2B E0 01 00 00 10 AD 94 2D E0 01 00 00 
{265} normal block at 0x000001E02BB6A5C0, 16 bytes long.
 Data: <&#240;&#192;&#186;+&#224;           > F0 C0 BA 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E02BB6A3E0, 16 bytes long.
 Data: <&#200;&#192;&#186;+&#224;           > C8 C0 BA 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E02BBAB2C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001E02BB6A340, 16 bytes long.
 Data: <&#160;&#192;&#186;+&#224;           > A0 C0 BA 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E02BBAC0A0, 992 bytes long.
 Data: <@&#163;&#182;+&#224;   &#192;&#178;&#186;+&#224;   > 40 A3 B6 2B E0 01 00 00 C0 B2 BA 2B E0 01 00 00 
{97} normal block at 0x000001E02BB620C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001E02BB611D0, 16 bytes long.
 Data: <`&#255;&#181;+&#224;           > 60 FF B5 2B E0 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001E02BB5FF60, 40 bytes long.
 Data: <&#208; &#182;+&#224;   &#192; &#182;+&#224;   > D0 11 B6 2B E0 01 00 00 C0 20 B6 2B E0 01 00 00 
{74} normal block at 0x000001E02BB61180, 16 bytes long.
 Data: < &#234;i(&#247;           > 80 EA 69 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001E02BB61590, 16 bytes long.
 Data: <@&#233;i(&#247;           > 40 E9 69 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E02BB619A0, 16 bytes long.
 Data: <&#248;Wf(&#247;           > F8 57 66 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E02BB610E0, 16 bytes long.
 Data: <&#216;Wf(&#247;           > D8 57 66 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E02BB60F00, 16 bytes long.
 Data: <P f(&#247;           > 50 04 66 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E02BB60EB0, 16 bytes long.
 Data: <0 f(&#247;           > 30 04 66 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E02BB60E60, 16 bytes long.
 Data: <&#224; f(&#247;           > E0 02 66 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E02BB615E0, 16 bytes long.
 Data: <  f(&#247;           > 10 04 66 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E02BB60F50, 16 bytes long.
 Data: <p f(&#247;           > 70 04 66 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E02BB61090, 16 bytes long.
 Data: < &#192;d(&#247;           > 18 C0 64 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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