Task 38661795

Name test_1292-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND3881_1
Workunit 31605024
Created 24 Oct 2026, 16:20:34 UTC
Sent 24 Oct 2026, 16:29:27 UTC
Report deadline 29 Oct 2026, 16:29:27 UTC
Received 24 Oct 2026, 19:09:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 464555
Run time 34 min 8 sec
CPU time 33 min 39 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,117.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 689.59 MB
Peak swap size 6.84 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:32:21 (4848): wrapper (7.9.26016): starting
19:32:21 (4848): 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
19:32:22 (4848): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:32:22 (4848): 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:\BOINC\ProgramData\slots\2\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:\BOINC\ProgramData\slots\2\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
20:05:32 (4848): C:/Windows/system32/cmd.exe exited; CPU time 2019.390625
20:05:32 (4848): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 24072549 bytes.
Dumping objects ->
{3835238} normal block at 0x00000277D26A1560, 48 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835227} normal block at 0x00000277D26A0CA0, 48 bytes long.
 Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835216} normal block at 0x00000277D26A0990, 48 bytes long.
 Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F 
{3835205} normal block at 0x00000277D26A0920, 48 bytes long.
 Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835194} normal block at 0x00000277D26A13A0, 48 bytes long.
 Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C 
{3835163} normal block at 0x00000277D274E9D0, 64 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835152} normal block at 0x00000277D26D9EC0, 160 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) : {3835149} normal block at 0x00000277D0BE77C0, 8 bytes long.
 Data: <  &#183;&#208;w   > 00 00 B7 D0 77 02 00 00 
{3834546} normal block at 0x00000277D26DA4E0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000277D0BE6B40, 8 bytes long.
 Data: < &#235;&#204;&#208;w   > 80 EB CC D0 77 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000277D0BF3C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000277D0BD61F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000277D0BF5320, 16 bytes long.
 Data: <x_&#191;&#208;w           > 78 5F BF D0 77 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000277D0BF5500, 16 bytes long.
 Data: <P_&#191;&#208;w           > 50 5F BF D0 77 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000277D0BEB990, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000277D0BF5230, 16 bytes long.
 Data: <(_&#191;&#208;w           > 28 5F BF D0 77 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000277D0BF5050, 16 bytes long.
 Data: < _&#191;&#208;w           > 00 5F BF D0 77 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000277D0BF57D0, 16 bytes long.
 Data: <&#216;^&#191;&#208;w           > D8 5E BF D0 77 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000277D0BF50A0, 16 bytes long.
 Data: <&#176;^&#191;&#208;w           > B0 5E BF D0 77 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000277D0BEDAE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000277D0BF5BE0, 16 bytes long.
 Data: < a&#189;&#208;w           > 88 61 BD D0 77 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000277D0BEBCF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000277D0BF5730, 16 bytes long.
 Data: <`a&#189;&#208;w           > 60 61 BD D0 77 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000277D0BF5000, 16 bytes long.
 Data: <8a&#189;&#208;w           > 38 61 BD D0 77 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000277D0BF5AA0, 16 bytes long.
 Data: < a&#189;&#208;w           > 10 61 BD D0 77 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000277D0BF5910, 16 bytes long.
 Data: <&#232;`&#189;&#208;w           > E8 60 BD D0 77 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000277D0BF4CE0, 16 bytes long.
 Data: <&#192;`&#189;&#208;w           > C0 60 BD D0 77 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000277D0BF5410, 16 bytes long.
 Data: < `&#189;&#208;w           > 98 60 BD D0 77 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000277D0BEC470, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000277D0BF54B0, 16 bytes long.
 Data: <p`&#189;&#208;w           > 70 60 BD D0 77 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000277D0BD6070, 320 bytes long.
 Data: <&#176;T&#191;&#208;w   p&#196;&#190;&#208;w   > B0 54 BF D0 77 02 00 00 70 C4 BE D0 77 02 00 00 
{270} normal block at 0x00000277D0BF58C0, 16 bytes long.
 Data: < ^&#191;&#208;w           > 90 5E BF D0 77 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000277D0BF5B90, 16 bytes long.
 Data: <h^&#191;&#208;w           > 68 5E BF D0 77 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000277D0BEBC90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000277D0BF5B40, 16 bytes long.
 Data: <@^&#191;&#208;w           > 40 5E BF D0 77 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000277D0BEC4D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000277D0BF5280, 16 bytes long.
 Data: < ]&#191;&#208;w           > 88 5D BF D0 77 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000277D0BF5460, 16 bytes long.
 Data: <`]&#191;&#208;w           > 60 5D BF D0 77 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000277D0BF5870, 16 bytes long.
 Data: <8]&#191;&#208;w           > 38 5D BF D0 77 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000277D0BF52D0, 16 bytes long.
 Data: < ]&#191;&#208;w           > 10 5D BF D0 77 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000277D0BF5190, 16 bytes long.
 Data: <&#232;\&#191;&#208;w           > E8 5C BF D0 77 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000277D0BF5A50, 16 bytes long.
 Data: <&#192;\&#191;&#208;w           > C0 5C BF D0 77 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000277D0BF4DD0, 16 bytes long.
 Data: <&#160;&#220;&#190;&#208;w           > A0 DC BE D0 77 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000277D0BEDCA0, 40 bytes long.
 Data: <&#208;M&#191;&#208;w   &#208;&#233;t&#210;w   > D0 4D BF D0 77 02 00 00 D0 E9 74 D2 77 02 00 00 
{256} normal block at 0x00000277D0BF5820, 16 bytes long.
 Data: <&#160;\&#191;&#208;w           > A0 5C BF D0 77 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000277D0BF5780, 16 bytes long.
 Data: <x\&#191;&#208;w           > 78 5C BF D0 77 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000277D0BEB930, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000277D0BF53C0, 16 bytes long.
 Data: <P\&#191;&#208;w           > 50 5C BF D0 77 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000277D0BF5C50, 992 bytes long.
 Data: <&#192;S&#191;&#208;w   0&#185;&#190;&#208;w   > C0 53 BF D0 77 02 00 00 30 B9 BE D0 77 02 00 00 
{88} normal block at 0x00000277D0BEC050, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000277D0BE6F00, 16 bytes long.
 Data: <p&#218;&#190;&#208;w           > 70 DA BE D0 77 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000277D0BEDA70, 40 bytes long.
 Data: < o&#190;&#208;w   P&#192;&#190;&#208;w   > 00 6F BE D0 77 02 00 00 50 C0 BE D0 77 02 00 00 
{65} normal block at 0x00000277D0BE7770, 16 bytes long.
 Data: < &#234;&#227;i&#247;           > 80 EA E3 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000277D0BE75E0, 16 bytes long.
 Data: <@&#233;&#227;i&#247;           > 40 E9 E3 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000277D0BE7540, 16 bytes long.
 Data: <&#248;W&#224;i&#247;           > F8 57 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000277D0BE7720, 16 bytes long.
 Data: <&#216;W&#224;i&#247;           > D8 57 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000277D0BE74F0, 16 bytes long.
 Data: <P &#224;i&#247;           > 50 04 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000277D0BE6AF0, 16 bytes long.
 Data: <0 &#224;i&#247;           > 30 04 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000277D0BE7360, 16 bytes long.
 Data: <&#224; &#224;i&#247;           > E0 02 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000277D0BE7900, 16 bytes long.
 Data: <  &#224;i&#247;           > 10 04 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000277D0BE6E10, 16 bytes long.
 Data: <p &#224;i&#247;           > 70 04 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000277D0BE7630, 16 bytes long.
 Data: < &#192;&#222;i&#247;           > 18 C0 DE 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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