Task 38698335

Name test_840-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND8755_0
Workunit 31638858
Created 2 Nov 2026, 10:00:52 UTC
Sent 2 Nov 2026, 10:00:54 UTC
Report deadline 7 Nov 2026, 10:00:54 UTC
Received 2 Nov 2026, 10:21:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649155
Run time 18 min 10 sec
CPU time 16 min 56 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 56,279.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 739.08 MB
Peak swap size 10.03 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:03:41 (20828): wrapper (7.9.26016): starting
11:03:41 (20828): 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
11:03:42 (20828): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:03:42 (20828): 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
11:21:07 (20828): C:/Windows/system32/cmd.exe exited; CPU time 1016.062500
11:21:07 (20828): 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: 20799253 bytes.
Dumping objects ->
{3835198} normal block at 0x000002C2635605D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000002C263539B30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x000002C263539A50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835165} normal block at 0x000002C26353A0E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x000002C26353A000, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835123} normal block at 0x000002C26524D360, 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) : {3835110} normal block at 0x000002C263533380, 8 bytes long.
 Data: <  Nc&#194;   > 00 00 4E 63 C2 02 00 00 
{3833955} normal block at 0x000002C263532930, 8 bytes long.
 Data: < )&e&#194;   > 20 29 26 65 C2 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002C26352E470, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C263526FB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002C26353AAB0, 16 bytes long.
 Data: <&#216;&#180;Sc&#194;           > D8 B4 53 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C26353A4C0, 16 bytes long.
 Data: <&#176;&#180;Sc&#194;           > B0 B4 53 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C263535A40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002C26353B140, 16 bytes long.
 Data: < &#180;Sc&#194;           > 88 B4 53 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C26353A560, 16 bytes long.
 Data: <`&#180;Sc&#194;           > 60 B4 53 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C26353AB50, 16 bytes long.
 Data: <8&#180;Sc&#194;           > 38 B4 53 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C26353B0F0, 16 bytes long.
 Data: < &#180;Sc&#194;           > 10 B4 53 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C263539BA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002C26353A920, 16 bytes long.
 Data: < \Rc&#194;           > 98 5C 52 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C2635367C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002C26353B000, 16 bytes long.
 Data: <p\Rc&#194;           > 70 5C 52 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C26353A8D0, 16 bytes long.
 Data: <H\Rc&#194;           > 48 5C 52 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C26353A6A0, 16 bytes long.
 Data: < \Rc&#194;           > 20 5C 52 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C26353AA10, 16 bytes long.
 Data: <&#248;[Rc&#194;           > F8 5B 52 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C26353AF60, 16 bytes long.
 Data: <&#208;[Rc&#194;           > D0 5B 52 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C26353AEC0, 16 bytes long.
 Data: <&#168;[Rc&#194;           > A8 5B 52 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C263536340, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002C26353A830, 16 bytes long.
 Data: < [Rc&#194;           > 80 5B 52 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C263525B80, 320 bytes long.
 Data: <0&#168;Sc&#194;   @cSc&#194;   > 30 A8 53 63 C2 02 00 00 40 63 53 63 C2 02 00 00 
{273} normal block at 0x000002C26353AD30, 16 bytes long.
 Data: <&#240;&#179;Sc&#194;           > F0 B3 53 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C26353AE20, 16 bytes long.
 Data: <&#200;&#179;Sc&#194;           > C8 B3 53 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C263536760, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002C26353A330, 16 bytes long.
 Data: <&#160;&#179;Sc&#194;           > A0 B3 53 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C2635360A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002C26353A470, 16 bytes long.
 Data: <&#232;&#178;Sc&#194;           > E8 B2 53 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C26353A9C0, 16 bytes long.
 Data: <&#192;&#178;Sc&#194;           > C0 B2 53 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C26353A970, 16 bytes long.
 Data: < &#178;Sc&#194;           > 98 B2 53 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C26353AC90, 16 bytes long.
 Data: <p&#178;Sc&#194;           > 70 B2 53 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C26353A2E0, 16 bytes long.
 Data: <H&#178;Sc&#194;           > 48 B2 53 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C26353B050, 16 bytes long.
 Data: < &#178;Sc&#194;           > 20 B2 53 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C26353AB00, 16 bytes long.
 Data: <&#240;&#156;Sc&#194;           > F0 9C 53 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C263539CF0, 40 bytes long.
 Data: < &#171;Sc&#194;   `&#211;$e&#194;   > 00 AB 53 63 C2 02 00 00 60 D3 24 65 C2 02 00 00 
{259} normal block at 0x000002C26353A240, 16 bytes long.
 Data: < &#178;Sc&#194;           > 00 B2 53 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C26353B0A0, 16 bytes long.
 Data: <&#216;&#177;Sc&#194;           > D8 B1 53 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002C2635362E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002C26353A740, 16 bytes long.
 Data: <&#176;&#177;Sc&#194;           > B0 B1 53 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002C26353B1B0, 992 bytes long.
 Data: <@&#167;Sc&#194;   &#224;bSc&#194;   > 40 A7 53 63 C2 02 00 00 E0 62 53 63 C2 02 00 00 
{91} normal block at 0x000002C2635361C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002C263532B60, 16 bytes long.
 Data: < &#156;Sc&#194;           > 10 9C 53 63 C2 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002C263539C10, 40 bytes long.
 Data: <`+Sc&#194;   &#192;aSc&#194;   > 60 2B 53 63 C2 02 00 00 C0 61 53 63 C2 02 00 00 
{68} normal block at 0x000002C2635327F0, 16 bytes long.
 Data: < &#234;&#233;G&#246;           > 80 EA E9 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C2635327A0, 16 bytes long.
 Data: <@&#233;&#233;G&#246;           > 40 E9 E9 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C263532F70, 16 bytes long.
 Data: <&#248;W&#230;G&#246;           > F8 57 E6 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C263532E30, 16 bytes long.
 Data: <&#216;W&#230;G&#246;           > D8 57 E6 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C263532890, 16 bytes long.
 Data: <P &#230;G&#246;           > 50 04 E6 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C263532D90, 16 bytes long.
 Data: <0 &#230;G&#246;           > 30 04 E6 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C263532B10, 16 bytes long.
 Data: <&#224; &#230;G&#246;           > E0 02 E6 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C263532F20, 16 bytes long.
 Data: <  &#230;G&#246;           > 10 04 E6 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002C263532D40, 16 bytes long.
 Data: <p &#230;G&#246;           > 70 04 E6 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002C263533010, 16 bytes long.
 Data: < &#192;&#228;G&#246;           > 18 C0 E4 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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