Task 38622569

Name p38_2_A02_A08_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND8998_0
Workunit 31573308
Created 20 Apr 2026, 19:50:18 UTC
Sent 20 Apr 2026, 19:50:22 UTC
Report deadline 25 Apr 2026, 19:50:22 UTC
Received 21 Apr 2026, 11:16:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 7 hours 22 min 12 sec
CPU time 7 hours 3 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 671.71 MB
Peak swap size 12.94 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:36:10 (5848): wrapper (7.9.26016): starting
22:36:10 (5848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
22:36:11 (5848): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:36:11 (5848): 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
05:57:46 (5848): C:/Windows/system32/cmd.exe exited; CPU time 25416.718750
05:57:46 (5848): 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: 309945495 bytes.
Dumping objects ->
{3835567} normal block at 0x00000238813757A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x0000023881375730, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x0000023881375340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x0000023881375490, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x0000023881375260, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x0000023882F973A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x0000023882FF3920, 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) : {3835478} normal block at 0x000002388136D730, 8 bytes long.
 Data: <  1 8   > 00 00 31 81 38 02 00 00 
{3834701} normal block at 0x00000238813737A0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000002388136CEC0, 8 bytes long.
 Data: < &#213;5 8   > 20 D5 35 81 38 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000023881361450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023881361A00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000238813742B0, 16 bytes long.
 Data: <8P7 8           > 38 50 37 81 38 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000238813739A0, 16 bytes long.
 Data: < P7 8           > 10 50 37 81 38 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023881370B00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000023881373950, 16 bytes long.
 Data: <&#232;O7 8           > E8 4F 37 81 38 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000238813748A0, 16 bytes long.
 Data: <&#192;O7 8           > C0 4F 37 81 38 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000238813746C0, 16 bytes long.
 Data: < O7 8           > 98 4F 37 81 38 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023881374300, 16 bytes long.
 Data: <pO7 8           > 70 4F 37 81 38 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023881375180, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000023881374210, 16 bytes long.
 Data: <8&#252;5 8           > 38 FC 35 81 38 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023881370A40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000238813741C0, 16 bytes long.
 Data: < &#252;5 8           > 10 FC 35 81 38 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000238813747B0, 16 bytes long.
 Data: <&#232;&#251;5 8           > E8 FB 35 81 38 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000238813740D0, 16 bytes long.
 Data: <&#192;&#251;5 8           > C0 FB 35 81 38 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023881374030, 16 bytes long.
 Data: < &#251;5 8           > 98 FB 35 81 38 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023881374080, 16 bytes long.
 Data: <p&#251;5 8           > 70 FB 35 81 38 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023881373EF0, 16 bytes long.
 Data: <H&#251;5 8           > 48 FB 35 81 38 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023881370AA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000023881374260, 16 bytes long.
 Data: < &#251;5 8           > 20 FB 35 81 38 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002388135FB20, 320 bytes long.
 Data: <`B7 8   &#160; 7 8   > 60 42 37 81 38 02 00 00 A0 0A 37 81 38 02 00 00 
{272} normal block at 0x0000023881374490, 16 bytes long.
 Data: <PO7 8           > 50 4F 37 81 38 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023881374760, 16 bytes long.
 Data: <(O7 8           > 28 4F 37 81 38 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000238813709E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000023881373F90, 16 bytes long.
 Data: < O7 8           > 00 4F 37 81 38 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023881370980, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000023881374710, 16 bytes long.
 Data: <HN7 8           > 48 4E 37 81 38 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023881374440, 16 bytes long.
 Data: < N7 8           > 20 4E 37 81 38 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000238813743A0, 16 bytes long.
 Data: <&#248;M7 8           > F8 4D 37 81 38 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023881373FE0, 16 bytes long.
 Data: <&#208;M7 8           > D0 4D 37 81 38 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023881374170, 16 bytes long.
 Data: <&#168;M7 8           > A8 4D 37 81 38 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023881374850, 16 bytes long.
 Data: < M7 8           > 80 4D 37 81 38 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023881373EA0, 16 bytes long.
 Data: <&#192;V7 8           > C0 56 37 81 38 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000238813756C0, 40 bytes long.
 Data: <&#160;>7 8   &#160;s&#249;&#130;8   > A0 3E 37 81 38 02 00 00 A0 73 F9 82 38 02 00 00 
{258} normal block at 0x0000023881373E00, 16 bytes long.
 Data: <`M7 8           > 60 4D 37 81 38 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023881374800, 16 bytes long.
 Data: <8M7 8           > 38 4D 37 81 38 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023881370920, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000023881373E50, 16 bytes long.
 Data: < M7 8           > 10 4D 37 81 38 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023881374D10, 992 bytes long.
 Data: <P>7 8    	7 8   > 50 3E 37 81 38 02 00 00 20 09 37 81 38 02 00 00 
{90} normal block at 0x0000023881370F20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002388136D050, 16 bytes long.
 Data: <0&#174;5 8           > 30 AE 35 81 38 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002388135AE30, 40 bytes long.
 Data: <P&#208;6 8     7 8   > 50 D0 36 81 38 02 00 00 20 0F 37 81 38 02 00 00 
{67} normal block at 0x000002388136D140, 16 bytes long.
 Data: < &#234;\ &#246;           > 80 EA 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002388136D0A0, 16 bytes long.
 Data: <@&#233;\ &#246;           > 40 E9 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002388136D5A0, 16 bytes long.
 Data: <&#248;WY &#246;           > F8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002388136DA00, 16 bytes long.
 Data: <&#216;WY &#246;           > D8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002388136D3C0, 16 bytes long.
 Data: <P Y &#246;           > 50 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002388136D000, 16 bytes long.
 Data: <0 Y &#246;           > 30 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002388136DC80, 16 bytes long.
 Data: <&#224; Y &#246;           > E0 02 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002388136DD70, 16 bytes long.
 Data: <  Y &#246;           > 10 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002388136D1E0, 16 bytes long.
 Data: <p Y &#246;           > 70 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002388136D960, 16 bytes long.
 Data: < &#192;W &#246;           > 18 C0 57 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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