Task 38682576

Name test_889-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND4358_0
Workunit 31624180
Created 27 Oct 2026, 8:16:43 UTC
Sent 27 Oct 2026, 8:16:47 UTC
Report deadline 1 Nov 2026, 8:16:47 UTC
Received 27 Oct 2026, 9:20:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 478420
Run time 1 hours 2 min 35 sec
CPU time 57 min 27 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,571.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 636.43 MB
Peak swap size 2.21 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:19:38 (812): wrapper (7.9.26016): starting
10:19:38 (812): 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
10:19:41 (812): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:19:41 (812): 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\8\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\8\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
11:19:56 (812): C:/Windows/system32/cmd.exe exited; CPU time 3447.546875
11:19:56 (812): 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: 56340657 bytes.
Dumping objects ->
{3835257} normal block at 0x0000022D6DE313A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x0000022D6DE30AE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000022D6DE30A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x0000022D6DE31330, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x0000022D6DE30C30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x0000022D6DF9C8D0, 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) : {3835169} normal block at 0x0000022D6C4B7800, 8 bytes long.
 Data: <  Dl-   > 00 00 44 6C 2D 02 00 00 
{3833951} normal block at 0x0000022D6C4B6E00, 8 bytes long.
 Data: < &#234;&#227;m-   > 00 EA E3 6D 2D 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000022D6C4C2050, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022D6C4AAF20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000022D6C4C3400, 16 bytes long.
 Data: < BLl-           > 88 42 4C 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022D6C4C3C20, 16 bytes long.
 Data: <`BLl-           > 60 42 4C 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022D6C4BC0B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000022D6C4C3310, 16 bytes long.
 Data: <8BLl-           > 38 42 4C 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022D6C4C3AE0, 16 bytes long.
 Data: < BLl-           > 10 42 4C 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022D6C4C3950, 16 bytes long.
 Data: <&#232;ALl-           > E8 41 4C 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022D6C4C3630, 16 bytes long.
 Data: <&#192;ALl-           > C0 41 4C 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022D6C4BE250, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000022D6C4C3E00, 16 bytes long.
 Data: <H&#216;Kl-           > 48 D8 4B 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022D6C4BBFF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000022D6C4C39A0, 16 bytes long.
 Data: < &#216;Kl-           > 20 D8 4B 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022D6C4C3130, 16 bytes long.
 Data: <&#248;&#215;Kl-           > F8 D7 4B 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022D6C4C32C0, 16 bytes long.
 Data: <&#208;&#215;Kl-           > D0 D7 4B 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022D6C4C3B80, 16 bytes long.
 Data: <&#168;&#215;Kl-           > A8 D7 4B 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022D6C4C3BD0, 16 bytes long.
 Data: < &#215;Kl-           > 80 D7 4B 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022D6C4C36D0, 16 bytes long.
 Data: <X&#215;Kl-           > 58 D7 4B 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022D6C4BC350, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000022D6C4C3A40, 16 bytes long.
 Data: <0&#215;Kl-           > 30 D7 4B 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022D6C4BD730, 320 bytes long.
 Data: <@:Ll-   P&#195;Kl-   > 40 3A 4C 6C 2D 02 00 00 50 C3 4B 6C 2D 02 00 00 
{271} normal block at 0x0000022D6C4C3270, 16 bytes long.
 Data: <&#160;ALl-           > A0 41 4C 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022D6C4C3A90, 16 bytes long.
 Data: <xALl-           > 78 41 4C 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022D6C4BC050, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000022D6C4C3450, 16 bytes long.
 Data: <PALl-           > 50 41 4C 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022D6C4BCAD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000022D6C4C3090, 16 bytes long.
 Data: < @Ll-           > 98 40 4C 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022D6C4C3D10, 16 bytes long.
 Data: <p@Ll-           > 70 40 4C 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022D6C4C3680, 16 bytes long.
 Data: <H@Ll-           > 48 40 4C 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022D6C4C3EF0, 16 bytes long.
 Data: < @Ll-           > 20 40 4C 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022D6C4C38B0, 16 bytes long.
 Data: <&#248;?Ll-           > F8 3F 4C 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022D6C4C3B30, 16 bytes long.
 Data: <&#208;?Ll-           > D0 3F 4C 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022D6C4C3180, 16 bytes long.
 Data: <&#208;&#222;Kl-           > D0 DE 4B 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022D6C4BDED0, 40 bytes long.
 Data: < 1Ll-   &#208;&#200;&#249;m-   > 80 31 4C 6C 2D 02 00 00 D0 C8 F9 6D 2D 02 00 00 
{257} normal block at 0x0000022D6C4C3360, 16 bytes long.
 Data: <&#176;?Ll-           > B0 3F 4C 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022D6C4C3DB0, 16 bytes long.
 Data: < ?Ll-           > 88 3F 4C 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022D6C4BCB30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000022D6C4C2FF0, 16 bytes long.
 Data: <`?Ll-           > 60 3F 4C 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022D6C4C3F60, 992 bytes long.
 Data: <&#240;/Ll-   0&#203;Kl-   > F0 2F 4C 6C 2D 02 00 00 30 CB 4B 6C 2D 02 00 00 
{89} normal block at 0x0000022D6C4BBED0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000022D6C4B7A30, 16 bytes long.
 Data: <0&#227;Kl-           > 30 E3 4B 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000022D6C4BE330, 40 bytes long.
 Data: <0zKl-   &#208;&#190;Kl-   > 30 7A 4B 6C 2D 02 00 00 D0 BE 4B 6C 2D 02 00 00 
{66} normal block at 0x0000022D6C4B6D10, 16 bytes long.
 Data: < &#234;(h&#247;           > 80 EA 28 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022D6C4B7170, 16 bytes long.
 Data: <@&#233;(h&#247;           > 40 E9 28 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022D6C4B76C0, 16 bytes long.
 Data: <&#248;W%h&#247;           > F8 57 25 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022D6C4B74E0, 16 bytes long.
 Data: <&#216;W%h&#247;           > D8 57 25 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022D6C4B7670, 16 bytes long.
 Data: <P %h&#247;           > 50 04 25 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022D6C4B7620, 16 bytes long.
 Data: <0 %h&#247;           > 30 04 25 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022D6C4B7440, 16 bytes long.
 Data: <&#224; %h&#247;           > E0 02 25 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022D6C4B6EA0, 16 bytes long.
 Data: <  %h&#247;           > 10 04 25 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022D6C4B7760, 16 bytes long.
 Data: <p %h&#247;           > 70 04 25 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022D6C4B72B0, 16 bytes long.
 Data: < &#192;#h&#247;           > 18 C0 23 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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