Task 38600670

Name TYK2_A04_A05_r0_5-QUICO_ATM_GAFF2_NAGL_TYK2-2-5-RND6264_0
Workunit 31555352
Created 9 Apr 2026, 5:51:56 UTC
Sent 9 Apr 2026, 5:51:59 UTC
Report deadline 14 Apr 2026, 5:51:59 UTC
Received 9 Apr 2026, 9:11:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 3 hours 18 min 37 sec
CPU time 3 hours 15 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.10 MB
Peak swap size 12.95 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:52:40 (25528): wrapper (7.9.26016): starting
07:52:40 (25528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A05_0.pdb
QB_A04_A05_0.xml
QB_A04_A05.inpcrd
QB_A04_A05_input.yaml
QB_A04_A05.pdb
QB_A04_A05.prmtop
QB_A04_A05_sys.xml
run.bat
run.sh
07:52:41 (25528): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:52:41 (25528): 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\0\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\0\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
11:10:48 (25528): C:/Windows/system32/cmd.exe exited; CPU time 11758.515625
11:10:48 (25528): 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: 170691267 bytes.
Dumping objects ->
{3835236} normal block at 0x000001645077EB30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001645077E2E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001645077E890, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x000001644EA06F10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000001644EA06EA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x00000164507CD180, 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) : {3835148} normal block at 0x000001644E9FF990, 8 bytes long.
 Data: <   Od   > 00 00 0B 4F 64 01 00 00 
{3833961} normal block at 0x000001644E9FFCB0, 8 bytes long.
 Data: <&#176;iwPd   > B0 69 77 50 64 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001644E9F2A20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001644E9F4170, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001644EA07A90, 16 bytes long.
 Data: <x &#160;Nd           > 78 83 A0 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001644EA079F0, 16 bytes long.
 Data: <P &#160;Nd           > 50 83 A0 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001644EA036C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001644EA07E50, 16 bytes long.
 Data: <( &#160;Nd           > 28 83 A0 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001644EA07D60, 16 bytes long.
 Data: <  &#160;Nd           > 00 83 A0 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001644EA07C70, 16 bytes long.
 Data: <&#216;&#130;&#160;Nd           > D8 82 A0 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001644EA07770, 16 bytes long.
 Data: <&#176;&#130;&#160;Nd           > B0 82 A0 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001644EA06B20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001644EA07DB0, 16 bytes long.
 Data: <&#168;	&#159;Nd           > A8 09 9F 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001644EA03060, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001644EA07F90, 16 bytes long.
 Data: < 	&#159;Nd           > 80 09 9F 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001644EA076D0, 16 bytes long.
 Data: <X	&#159;Nd           > 58 09 9F 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001644EA07680, 16 bytes long.
 Data: <0	&#159;Nd           > 30 09 9F 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001644EA07540, 16 bytes long.
 Data: < 	&#159;Nd           > 08 09 9F 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001644EA07B80, 16 bytes long.
 Data: <&#224; &#159;Nd           > E0 08 9F 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001644EA07D10, 16 bytes long.
 Data: <&#184; &#159;Nd           > B8 08 9F 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001644EA02D60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001644EA079A0, 16 bytes long.
 Data: <  &#159;Nd           > 90 08 9F 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001644E9F0890, 320 bytes long.
 Data: <&#160;y&#160;Nd   `-&#160;Nd   > A0 79 A0 4E 64 01 00 00 60 2D A0 4E 64 01 00 00 
{276} normal block at 0x000001644EA07CC0, 16 bytes long.
 Data: < &#130;&#160;Nd           > 90 82 A0 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001644EA07900, 16 bytes long.
 Data: <h&#130;&#160;Nd           > 68 82 A0 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001644EA03960, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001644EA07400, 16 bytes long.
 Data: <@&#130;&#160;Nd           > 40 82 A0 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001644EA033C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001644EA078B0, 16 bytes long.
 Data: <  &#160;Nd           > 88 81 A0 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001644EA07720, 16 bytes long.
 Data: <` &#160;Nd           > 60 81 A0 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001644EA07090, 16 bytes long.
 Data: <8 &#160;Nd           > 38 81 A0 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001644EA07B30, 16 bytes long.
 Data: <  &#160;Nd           > 10 81 A0 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001644EA07630, 16 bytes long.
 Data: <&#232; &#160;Nd           > E8 80 A0 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001644EA07860, 16 bytes long.
 Data: <&#192; &#160;Nd           > C0 80 A0 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001644EA073B0, 16 bytes long.
 Data: <&#176;j&#160;Nd           > B0 6A A0 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001644EA06AB0, 40 bytes long.
 Data: <&#176;s&#160;Nd    &#209;|Pd   > B0 73 A0 4E 64 01 00 00 80 D1 7C 50 64 01 00 00 
{262} normal block at 0x000001644EA074F0, 16 bytes long.
 Data: <&#160; &#160;Nd           > A0 80 A0 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001644EA07950, 16 bytes long.
 Data: <x &#160;Nd           > 78 80 A0 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001644EA03BA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001644EA074A0, 16 bytes long.
 Data: <P &#160;Nd           > 50 80 A0 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001644EA08050, 992 bytes long.
 Data: <&#160;t&#160;Nd   &#160;;&#160;Nd   > A0 74 A0 4E 64 01 00 00 A0 3B A0 4E 64 01 00 00 
{94} normal block at 0x000001644EA03300, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001644E9FF760, 16 bytes long.
 Data: <&#192;m&#160;Nd           > C0 6D A0 4E 64 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001644EA06DC0, 40 bytes long.
 Data: <`&#247;&#159;Nd    3&#160;Nd   > 60 F7 9F 4E 64 01 00 00 00 33 A0 4E 64 01 00 00 
{71} normal block at 0x000001644E9FFC60, 16 bytes long.
 Data: < &#234; &#225;&#246;           > 80 EA 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001644E9FFD00, 16 bytes long.
 Data: <@&#233; &#225;&#246;           > 40 E9 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001644E9FF120, 16 bytes long.
 Data: <&#248;W}&#225;&#246;           > F8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001644E9FEF40, 16 bytes long.
 Data: <&#216;W}&#225;&#246;           > D8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001644E9FEEF0, 16 bytes long.
 Data: <P }&#225;&#246;           > 50 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001644E9FF850, 16 bytes long.
 Data: <0 }&#225;&#246;           > 30 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001644E9FF800, 16 bytes long.
 Data: <&#224; }&#225;&#246;           > E0 02 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001644E9FF7B0, 16 bytes long.
 Data: <  }&#225;&#246;           > 10 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001644E9FF300, 16 bytes long.
 Data: <p }&#225;&#246;           > 70 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001644E9FF260, 16 bytes long.
 Data: < &#192;{&#225;&#246;           > 18 C0 7B E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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