Task 38647711

Name test_596-GPUGRID_TEST_ATM_4STEP_20261023-0-4-RND5117_0
Workunit 31592438
Created 23 Oct 2026, 20:18:19 UTC
Sent 23 Oct 2026, 20:45:26 UTC
Report deadline 28 Oct 2026, 20:45:26 UTC
Received 24 Oct 2026, 3:56:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 563109
Run time 1 hours 3 min 17 sec
CPU time 52 min 33 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 660.52 MB
Peak swap size 2.22 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:55:34 (11036): wrapper (7.9.26016): starting
20:55:34 (11036): 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
20:55:36 (11036): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:55:36 (11036): 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\1\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\1\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
21:56:02 (11036): C:/Windows/system32/cmd.exe exited; CPU time 3153.734375
21:56:02 (11036): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 39954571 bytes.
Dumping objects ->
{3835251} normal block at 0x000002B0F37551F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000002B0F37557A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000002B0F3754EE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x000002B0F3755A40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000002B0F37552D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000002B0F36BA400, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000002B0F1B52CB0, 235 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) : {3835162} normal block at 0x000002B0F1B47500, 8 bytes long.
 Data: <  `&#243;&#176;   > 00 00 60 F3 B0 02 00 00 
{3834555} normal block at 0x000002B0F1B53760, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000002B0F1B47410, 8 bytes long.
 Data: < *y&#243;&#176;   > 90 2A 79 F3 B0 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002B0F1B50820, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B0F1B3CBC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002B0F1B52260, 16 bytes long.
 Data: < @&#181;&#241;&#176;           > 18 40 B5 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B0F1B51C70, 16 bytes long.
 Data: <&#240;?&#181;&#241;&#176;           > F0 3F B5 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B0F1B4CE70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002B0F1B524E0, 16 bytes long.
 Data: <&#200;?&#181;&#241;&#176;           > C8 3F B5 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B0F1B52580, 16 bytes long.
 Data: <&#160;?&#181;&#241;&#176;           > A0 3F B5 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B0F1B51A90, 16 bytes long.
 Data: <x?&#181;&#241;&#176;           > 78 3F B5 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B0F1B51900, 16 bytes long.
 Data: <P?&#181;&#241;&#176;           > 50 3F B5 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B0F1B4BCF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002B0F1B51C20, 16 bytes long.
 Data: < &#204;&#180;&#241;&#176;           > 18 CC B4 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B0F1B4D230, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002B0F1B51F90, 16 bytes long.
 Data: <&#240;&#203;&#180;&#241;&#176;           > F0 CB B4 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B0F1B51B30, 16 bytes long.
 Data: <&#200;&#203;&#180;&#241;&#176;           > C8 CB B4 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B0F1B52490, 16 bytes long.
 Data: <&#160;&#203;&#180;&#241;&#176;           > A0 CB B4 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B0F1B526C0, 16 bytes long.
 Data: <x&#203;&#180;&#241;&#176;           > 78 CB B4 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B0F1B518B0, 16 bytes long.
 Data: <P&#203;&#180;&#241;&#176;           > 50 CB B4 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B0F1B52120, 16 bytes long.
 Data: <(&#203;&#180;&#241;&#176;           > 28 CB B4 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B0F1B4D530, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x000002B0F1B51810, 16 bytes long.
 Data: < &#203;&#180;&#241;&#176;           > 00 CB B4 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B0F1B4CB00, 320 bytes long.
 Data: <  &#181;&#241;&#176;   0&#213;&#180;&#241;&#176;   > 10 18 B5 F1 B0 02 00 00 30 D5 B4 F1 B0 02 00 00 
{268} normal block at 0x000002B0F1B51F40, 16 bytes long.
 Data: <0?&#181;&#241;&#176;           > 30 3F B5 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B0F1B52210, 16 bytes long.
 Data: < ?&#181;&#241;&#176;           > 08 3F B5 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B0F1B4D170, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002B0F1B52170, 16 bytes long.
 Data: <&#224;>&#181;&#241;&#176;           > E0 3E B5 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B0F1B4DB30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002B0F1B52080, 16 bytes long.
 Data: <(>&#181;&#241;&#176;           > 28 3E B5 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B0F1B51860, 16 bytes long.
 Data: < >&#181;&#241;&#176;           > 00 3E B5 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B0F1B51EF0, 16 bytes long.
 Data: <&#216;=&#181;&#241;&#176;           > D8 3D B5 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B0F1B51BD0, 16 bytes long.
 Data: <&#176;=&#181;&#241;&#176;           > B0 3D B5 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B0F1B51FE0, 16 bytes long.
 Data: < =&#181;&#241;&#176;           > 88 3D B5 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B0F1B517C0, 16 bytes long.
 Data: <`=&#181;&#241;&#176;           > 60 3D B5 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002B0F1B51A40, 16 bytes long.
 Data: <&#192;&#186;&#180;&#241;&#176;           > C0 BA B4 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002B0F1B4BAC0, 40 bytes long.
 Data: <@ &#181;&#241;&#176;    &#164;k&#243;&#176;   > 40 1A B5 F1 B0 02 00 00 00 A4 6B F3 B0 02 00 00 
{254} normal block at 0x000002B0F1B51D10, 16 bytes long.
 Data: <@=&#181;&#241;&#176;           > 40 3D B5 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002B0F1B521C0, 16 bytes long.
 Data: < =&#181;&#241;&#176;           > 18 3D B5 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002B0F1B4CD50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002B0F1B51CC0, 16 bytes long.
 Data: <&#240;<&#181;&#241;&#176;           > F0 3C B5 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002B0F1B53CF0, 992 bytes long.
 Data: <&#192; &#181;&#241;&#176;   P&#205;&#180;&#241;&#176;   > C0 1C B5 F1 B0 02 00 00 50 CD B4 F1 B0 02 00 00 
{86} normal block at 0x000002B0F1B4DBF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002B0F1B476E0, 16 bytes long.
 Data: <@&#190;&#180;&#241;&#176;           > 40 BE B4 F1 B0 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002B0F1B4BE40, 40 bytes long.
 Data: <&#224;v&#180;&#241;&#176;   &#240;&#219;&#180;&#241;&#176;   > E0 76 B4 F1 B0 02 00 00 F0 DB B4 F1 B0 02 00 00 
{63} normal block at 0x000002B0F1B473C0, 16 bytes long.
 Data: < &#234;0&#151;&#246;           > 80 EA 30 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B0F1B47370, 16 bytes long.
 Data: <@&#233;0&#151;&#246;           > 40 E9 30 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B0F1B47730, 16 bytes long.
 Data: <&#248;W-&#151;&#246;           > F8 57 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B0F1B477D0, 16 bytes long.
 Data: <&#216;W-&#151;&#246;           > D8 57 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002B0F1B479B0, 16 bytes long.
 Data: <P -&#151;&#246;           > 50 04 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002B0F1B47690, 16 bytes long.
 Data: <0 -&#151;&#246;           > 30 04 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002B0F1B470A0, 16 bytes long.
 Data: <&#224; -&#151;&#246;           > E0 02 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002B0F1B47960, 16 bytes long.
 Data: <  -&#151;&#246;           > 10 04 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002B0F1B46CE0, 16 bytes long.
 Data: <p -&#151;&#246;           > 70 04 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002B0F1B46D30, 16 bytes long.
 Data: < &#192;+&#151;&#246;           > 18 C0 2B 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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