Task 38625034

Name cdk8_A29_A30_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND1084_0
Workunit 31575354
Created 23 Apr 2026, 8:58:40 UTC
Sent 23 Apr 2026, 8:58:44 UTC
Report deadline 28 Apr 2026, 8:58:44 UTC
Received 26 Apr 2026, 10:52:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638317
Run time 4 hours 46 min 50 sec
CPU time 4 hours 46 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 45,026.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1,005.16 MB
Peak swap size 10.45 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:03:40 (6552): wrapper (7.9.26016): starting
08:03:40 (6552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A30_0.pdb
QB_A29_A30_0.xml
QB_A29_A30.inpcrd
QB_A29_A30_input.yaml
QB_A29_A30.pdb
QB_A29_A30.prmtop
QB_A29_A30_sys.xml
run.bat
run.sh
08:03:41 (6552): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:03:41 (6552): 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.
15:10:39 (22096): wrapper (7.9.26016): starting
15:10:39 (22096): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
&#131;T&#131;u&#131;f&#131;B&#131;&#140;&#131;N&#131;g&#131;&#138;&#130;&#220;&#130;&#189;&#130;&#205;&#131;t&#131;@&#131;C&#131;&#139; C:\ProgramData\BOINC\slots\1\tmp &#130;&#205;&#138;&#249;&#130;&#201;&#145;&#182;&#141;&#221;&#130;&#181;&#130;&#220;&#130;&#183;&#129;B
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
19:51:01 (22096): C:/Windows/system32/cmd.exe exited; CPU time 17210.546875
19:51:01 (22096): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 329237334 bytes.
Dumping objects ->
{1812} normal block at 0x000001EA2F374A10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1801} normal block at 0x000001EA2F3747E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1790} normal block at 0x000001EA2F3749A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1779} normal block at 0x000001EA2F3748C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1768} normal block at 0x000001EA2F374930, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1737} normal block at 0x000001EA2F360730, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1726} normal block at 0x000001EA2F35ED20, 141 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) : {1723} normal block at 0x000001EA2F3757C0, 8 bytes long.
 Data: <  4/    > 00 00 34 2F EA 01 00 00 
{1003} normal block at 0x000001EA2F35B440, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{304} normal block at 0x000001EA2F375E50, 8 bytes long.
 Data: < f7/    > F0 66 37 2F EA 01 00 00 
{295} normal block at 0x000001EA2F3619E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001EA2F375770, 16 bytes long.
 Data: < e7/            > F8 65 37 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EA2F375E00, 16 bytes long.
 Data: < e7/            > D0 65 37 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EA2F371360, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001EA2F3760D0, 16 bytes long.
 Data: < e7/            > A8 65 37 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EA2F375720, 16 bytes long.
 Data: < e7/            > 80 65 37 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EA2F375C70, 16 bytes long.
 Data: <Xe7/            > 58 65 37 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EA2F3756D0, 16 bytes long.
 Data: <0e7/            > 30 65 37 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EA2F374B60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001EA2F375F40, 16 bytes long.
 Data: <  5/            > D8 B3 35 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EA2F370820, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001EA2F375680, 16 bytes long.
 Data: <  5/            > B0 B3 35 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EA2F375400, 16 bytes long.
 Data: <  5/            > 88 B3 35 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EA2F375860, 16 bytes long.
 Data: <` 5/            > 60 B3 35 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EA2F375950, 16 bytes long.
 Data: <8 5/            > 38 B3 35 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EA2F375B80, 16 bytes long.
 Data: <  5/            > 10 B3 35 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EA2F375B30, 16 bytes long.
 Data: <  5/            > E8 B2 35 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EA2F370AC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001EA2F3754A0, 16 bytes long.
 Data: <  5/            > C0 B2 35 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EA2F35B2C0, 320 bytes long.
 Data: < T7/      7/    > A0 54 37 2F EA 01 00 00 C0 0A 37 2F EA 01 00 00 
{274} normal block at 0x000001EA2F376080, 16 bytes long.
 Data: < e7/            > 10 65 37 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EA2F375BD0, 16 bytes long.
 Data: < d7/            > E8 64 37 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EA2F370FA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001EA2F376030, 16 bytes long.
 Data: < d7/            > C0 64 37 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EA2F3711E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001EA2F376170, 16 bytes long.
 Data: < d7/            > 08 64 37 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EA2F375310, 16 bytes long.
 Data: < c7/            > E0 63 37 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EA2F375360, 16 bytes long.
 Data: < c7/            > B8 63 37 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EA2F375590, 16 bytes long.
 Data: < c7/            > 90 63 37 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EA2F375EF0, 16 bytes long.
 Data: <hc7/            > 68 63 37 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EA2F375630, 16 bytes long.
 Data: <@c7/            > 40 63 37 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EA2F375DB0, 16 bytes long.
 Data: < M7/            > 20 4D 37 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EA2F374D20, 40 bytes long.
 Data: < ]7/    0 6/    > B0 5D 37 2F EA 01 00 00 30 07 36 2F EA 01 00 00 
{260} normal block at 0x000001EA2F3759A0, 16 bytes long.
 Data: < c7/            > 20 63 37 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EA2F3753B0, 16 bytes long.
 Data: < b7/            > F8 62 37 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EA2F3707C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001EA2F375540, 16 bytes long.
 Data: < b7/            > D0 62 37 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EA2F3762D0, 992 bytes long.
 Data: <@U7/      7/    > 40 55 37 2F EA 01 00 00 C0 07 37 2F EA 01 00 00 
{92} normal block at 0x000001EA2F370760, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001EA2F36DEB0, 16 bytes long.
 Data: <  5/            > 80 DB 35 2F EA 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001EA2F35DB80, 40 bytes long.
 Data: <  6/    ` 7/    > B0 DE 36 2F EA 01 00 00 60 07 37 2F EA 01 00 00 
{67} normal block at 0x000001EA2F36D140, 16 bytes long.
 Data: <  1k            > 80 EA 31 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EA2F36D730, 16 bytes long.
 Data: <@ 1k            > 40 E9 31 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EA2F36D9B0, 16 bytes long.
 Data: < W.k            > F8 57 2E 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EA2F36D550, 16 bytes long.
 Data: < W.k            > D8 57 2E 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EA2F36D050, 16 bytes long.
 Data: <P .k            > 50 04 2E 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EA2F36D320, 16 bytes long.
 Data: <0 .k            > 30 04 2E 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EA2F36D500, 16 bytes long.
 Data: <  .k            > E0 02 2E 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EA2F36D410, 16 bytes long.
 Data: <  .k            > 10 04 2E 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EA2F36D8C0, 16 bytes long.
 Data: <p .k            > 70 04 2E 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EA2F36D780, 16 bytes long.
 Data: <  ,k            > 18 C0 2C 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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