Task 38613204

Name p38_A27_A28_r0_3-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND4212_0
Workunit 31565724
Created 16 Apr 2026, 17:03:18 UTC
Sent 16 Apr 2026, 17:03:20 UTC
Report deadline 21 Apr 2026, 17:03:20 UTC
Received 17 Apr 2026, 18:04:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 533156
Run time 8 hours 28 min 59 sec
CPU time 4 hours 51 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,033.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.38 MB
Peak swap size 8.22 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:31:34 (65892): wrapper (7.9.26016): starting
10:31:34 (65892): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A28_0.pdb
QB_A27_A28_0.xml
QB_A27_A28.inpcrd
QB_A27_A28_input.yaml
QB_A27_A28.pdb
QB_A27_A28.prmtop
QB_A27_A28_sys.xml
run.bat
run.sh
10:31:36 (65892): Library/usr/bin/tar.exe exited; CPU time 0.031250
10:31:36 (65892): 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\13\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\13\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: Exiting with failure status due to previous errors
19:01:41 (65892): C:/Windows/system32/cmd.exe exited; CPU time 17478.890625
19:01:41 (65892): 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: 770796245 bytes.
Dumping objects ->
{3835268} normal block at 0x000002164671AD30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x000002164671AEF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000002164671B190, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835235} normal block at 0x000002164671B3C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000002164671AFD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835193} normal block at 0x0000021649D42D30, 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) : {3835180} normal block at 0x00000216467133D0, 8 bytes long.
 Data: <  &#228;I    > 00 00 E4 49 16 02 00 00 
{3833965} normal block at 0x00000216467130B0, 8 bytes long.
 Data: <p&#196;oF    > 70 C4 6F 46 16 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000216466FFD90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000216467172B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000021646718320, 16 bytes long.
 Data: <hyqF            > 68 79 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021646718910, 16 bytes long.
 Data: <@yqF            > 40 79 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021646712180, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000021646718370, 16 bytes long.
 Data: < yqF            > 18 79 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000216467180F0, 16 bytes long.
 Data: <&#240;xqF            > F0 78 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000216467187D0, 16 bytes long.
 Data: <&#200;xqF            > C8 78 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000216467189B0, 16 bytes long.
 Data: <&#160;xqF            > A0 78 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002164670FF00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000021646718280, 16 bytes long.
 Data: <HrqF            > 48 72 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021646711DC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000216467182D0, 16 bytes long.
 Data: < rqF            > 20 72 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021646718820, 16 bytes long.
 Data: <&#248;qqF            > F8 71 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021646718960, 16 bytes long.
 Data: <&#208;qqF            > D0 71 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021646718230, 16 bytes long.
 Data: <&#168;qqF            > A8 71 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021646718050, 16 bytes long.
 Data: < qqF            > 80 71 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000216467185A0, 16 bytes long.
 Data: <XqqF            > 58 71 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000216467125A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000021646718690, 16 bytes long.
 Data: <0qqF            > 30 71 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021646717130, 320 bytes long.
 Data: < &#134;qF    &#160;%qF    > 90 86 71 46 16 02 00 00 A0 25 71 46 16 02 00 00 
{278} normal block at 0x0000021646718550, 16 bytes long.
 Data: < xqF            > 80 78 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021646717AB0, 16 bytes long.
 Data: <XxqF            > 58 78 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021646712120, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000021646717D80, 16 bytes long.
 Data: <0xqF            > 30 78 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021646712900, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000021646717B50, 16 bytes long.
 Data: <xwqF            > 78 77 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021646718640, 16 bytes long.
 Data: <PwqF            > 50 77 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021646718500, 16 bytes long.
 Data: <(wqF            > 28 77 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021646717DD0, 16 bytes long.
 Data: < wqF            > 00 77 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000216467137E0, 16 bytes long.
 Data: <&#216;vqF            > D8 76 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021646713510, 16 bytes long.
 Data: <&#176;vqF            > B0 76 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021646712FC0, 16 bytes long.
 Data: <&#240; qF            > F0 02 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000216467102F0, 40 bytes long.
 Data: <&#192;/qF    0-&#212;I    > C0 2F 71 46 16 02 00 00 30 2D D4 49 16 02 00 00 
{264} normal block at 0x0000021646712D90, 16 bytes long.
 Data: < vqF            > 90 76 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021646713330, 16 bytes long.
 Data: <hvqF            > 68 76 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000216467123C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000021646713470, 16 bytes long.
 Data: <@vqF            > 40 76 71 46 16 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021646717640, 992 bytes long.
 Data: <p4qF    &#192;#qF    > 70 34 71 46 16 02 00 00 C0 23 71 46 16 02 00 00 
{96} normal block at 0x0000021646712A80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000021646713010, 16 bytes long.
 Data: <p&#255;pF            > 70 FF 70 46 16 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002164670FF70, 40 bytes long.
 Data: < 0qF     *qF    > 10 30 71 46 16 02 00 00 80 2A 71 46 16 02 00 00 
{73} normal block at 0x00000216467131F0, 16 bytes long.
 Data: < &#234; C&#246;           > 80 EA 1A 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021646713060, 16 bytes long.
 Data: <@&#233; C&#246;           > 40 E9 1A 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021646713B00, 16 bytes long.
 Data: <&#248;W C&#246;           > F8 57 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021646713650, 16 bytes long.
 Data: <&#216;W C&#246;           > D8 57 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021646713970, 16 bytes long.
 Data: <P  C&#246;           > 50 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021646713380, 16 bytes long.
 Data: <0  C&#246;           > 30 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000216467139C0, 16 bytes long.
 Data: <&#224;  C&#246;           > E0 02 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021646713AB0, 16 bytes long.
 Data: <   C&#246;           > 10 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000216467134C0, 16 bytes long.
 Data: <p  C&#246;           > 70 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021646713920, 16 bytes long.
 Data: < &#192; C&#246;           > 18 C0 15 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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