Task 38601731

Name TYK2_A08_A09_r0_2-QUICO_ATM_GAFF2_NAGL_TYK2-4-5-RND3993_0
Workunit 31556244
Created 9 Apr 2026, 16:58:07 UTC
Sent 9 Apr 2026, 16:58:08 UTC
Report deadline 14 Apr 2026, 16:58:08 UTC
Received 9 Apr 2026, 20:14:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 2 hours 50 min 53 sec
CPU time 2 hours 50 min 53 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 718.63 MB
Peak swap size 12.91 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:25:55 (11100): wrapper (7.9.26016): starting
19:25:55 (11100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A09_0.pdb
QB_A08_A09_0.xml
QB_A08_A09.inpcrd
QB_A08_A09_input.yaml
QB_A08_A09.pdb
QB_A08_A09.prmtop
QB_A08_A09_sys.xml
run.bat
run.sh
19:25:56 (11100): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:25:56 (11100): 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
22:14:34 (11100): C:/Windows/system32/cmd.exe exited; CPU time 10253.578125
22:14:34 (11100): 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: 144464353 bytes.
Dumping objects ->
{3835236} normal block at 0x000002883BA9DD90, 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 0x000002883BA9E340, 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 0x000002883BA9E1F0, 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 0x0000028839D455B0, 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 0x0000028839D453F0, 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 0x000002883BAE48B0, 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 0x0000028839D3E410, 8 bytes long.
 Data: <   :    > 00 00 1E 3A 88 02 00 00 
{3833961} normal block at 0x0000028839D3D5B0, 8 bytes long.
 Data: <&#160;U&#180;;    > A0 55 B4 3B 88 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000028839D30B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000028839D31EE0, 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 0x0000028839D46500, 16 bytes long.
 Data: <&#184;p&#212;9            > B8 70 D4 39 88 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028839D45F60, 16 bytes long.
 Data: < p&#212;9            > 90 70 D4 39 88 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028839D404C0, 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 0x0000028839D464B0, 16 bytes long.
 Data: <hp&#212;9            > 68 70 D4 39 88 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028839D46460, 16 bytes long.
 Data: <@p&#212;9            > 40 70 D4 39 88 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028839D46A50, 16 bytes long.
 Data: < p&#212;9            > 18 70 D4 39 88 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028839D45EC0, 16 bytes long.
 Data: <&#240;o&#212;9            > F0 6F D4 39 88 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028839D45770, 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 0x0000028839D46C80, 16 bytes long.
 Data: <H&#245;&#210;9            > 48 F5 D2 39 88 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028839D3FC80, 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 0x0000028839D46AF0, 16 bytes long.
 Data: < &#245;&#210;9            > 20 F5 D2 39 88 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028839D467D0, 16 bytes long.
 Data: <&#248;&#244;&#210;9            > F8 F4 D2 39 88 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028839D46690, 16 bytes long.
 Data: <&#208;&#244;&#210;9            > D0 F4 D2 39 88 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028839D45E70, 16 bytes long.
 Data: <&#168;&#244;&#210;9            > A8 F4 D2 39 88 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028839D469B0, 16 bytes long.
 Data: < &#244;&#210;9            > 80 F4 D2 39 88 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028839D46780, 16 bytes long.
 Data: <X&#244;&#210;9            > 58 F4 D2 39 88 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028839D3FC20, 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 0x0000028839D462D0, 16 bytes long.
 Data: <0&#244;&#210;9            > 30 F4 D2 39 88 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028839D2F430, 320 bytes long.
 Data: <&#208;b&#212;9     &#252;&#211;9    > D0 62 D4 39 88 02 00 00 20 FC D3 39 88 02 00 00 
{276} normal block at 0x0000028839D46B90, 16 bytes long.
 Data: <&#208;o&#212;9            > D0 6F D4 39 88 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028839D46730, 16 bytes long.
 Data: <&#168;o&#212;9            > A8 6F D4 39 88 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028839D40160, 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 0x0000028839D46280, 16 bytes long.
 Data: < o&#212;9            > 80 6F D4 39 88 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028839D40640, 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 0x0000028839D460A0, 16 bytes long.
 Data: <&#200;n&#212;9            > C8 6E D4 39 88 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028839D46550, 16 bytes long.
 Data: <&#160;n&#212;9            > A0 6E D4 39 88 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028839D45FB0, 16 bytes long.
 Data: <xn&#212;9            > 78 6E D4 39 88 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028839D46C30, 16 bytes long.
 Data: <Pn&#212;9            > 50 6E D4 39 88 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028839D46640, 16 bytes long.
 Data: <(n&#212;9            > 28 6E D4 39 88 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028839D45E20, 16 bytes long.
 Data: < n&#212;9            > 00 6E D4 39 88 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028839D46960, 16 bytes long.
 Data: <`T&#212;9            > 60 54 D4 39 88 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028839D45460, 40 bytes long.
 Data: <`i&#212;9    &#176;H&#174;;    > 60 69 D4 39 88 02 00 00 B0 48 AE 3B 88 02 00 00 
{262} normal block at 0x0000028839D465F0, 16 bytes long.
 Data: <&#224;m&#212;9            > E0 6D D4 39 88 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028839D46870, 16 bytes long.
 Data: <&#184;m&#212;9            > B8 6D D4 39 88 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028839D3FAA0, 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 0x0000028839D46820, 16 bytes long.
 Data: < m&#212;9            > 90 6D D4 39 88 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028839D46D90, 992 bytes long.
 Data: < h&#212;9    &#160;&#250;&#211;9    > 20 68 D4 39 88 02 00 00 A0 FA D3 39 88 02 00 00 
{94} normal block at 0x0000028839D3FDA0, 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 0x0000028839D3D6A0, 16 bytes long.
 Data: <&#192;Q&#212;9            > C0 51 D4 39 88 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000028839D451C0, 40 bytes long.
 Data: <&#160;&#214;&#211;9    &#160;&#253;&#211;9    > A0 D6 D3 39 88 02 00 00 A0 FD D3 39 88 02 00 00 
{71} normal block at 0x0000028839D3E3C0, 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 0x0000028839D3E460, 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 0x0000028839D3DA60, 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 0x0000028839D3DB50, 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 0x0000028839D3D9C0, 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 0x0000028839D3D510, 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 0x0000028839D3DE70, 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 0x0000028839D3DE20, 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 0x0000028839D3D650, 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 0x0000028839D3DC90, 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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