Task 38601724

Name TYK2_A15_A13_r0_4-QUICO_ATM_GAFF2_NAGL_TYK2-3-5-RND4492_0
Workunit 31556237
Created 9 Apr 2026, 16:49:26 UTC
Sent 9 Apr 2026, 16:49:31 UTC
Report deadline 14 Apr 2026, 16:49:31 UTC
Received 10 Apr 2026, 6:47:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 7 hours 21 min 55 sec
CPU time 6 hours 39 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 643.97 MB
Peak swap size 12.91 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:04:38 (9052): wrapper (7.9.26016): starting
18:04:38 (9052): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A13_0.pdb
QB_A15_A13_0.xml
QB_A15_A13.inpcrd
QB_A15_A13_input.yaml
QB_A15_A13.pdb
QB_A15_A13.prmtop
QB_A15_A13_sys.xml
run.bat
run.sh
18:04:39 (9052): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:04:39 (9052): 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
01:25:55 (9052): C:/Windows/system32/cmd.exe exited; CPU time 23943.875000
01:25:55 (9052): 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: 324091459 bytes.
Dumping objects ->
{3835566} normal block at 0x0000015F6E513B20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000015F6E513E30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000015F6E513B90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x0000015F6E513CE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000015F6E513F80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000015F703585C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000015F6E4FB730, 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) : {3835477} normal block at 0x0000015F6E50DB60, 8 bytes long.
 Data: <  &#158;n_   > 00 00 9E 6E 5F 01 00 00 
{3834701} normal block at 0x0000015F6E4FB860, 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 0x0000015F6E50D610, 8 bytes long.
 Data: <&#176;&#212;On_   > B0 D4 4F 6E 5F 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000015F6E501400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015F6E5024F0, 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 0x0000015F6E5154E0, 16 bytes long.
 Data: <&#184;]Qn_           > B8 5D 51 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015F6E514A40, 16 bytes long.
 Data: < ]Qn_           > 90 5D 51 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015F6E510690, 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 0x0000015F6E5149A0, 16 bytes long.
 Data: <h]Qn_           > 68 5D 51 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015F6E514F90, 16 bytes long.
 Data: <@]Qn_           > 40 5D 51 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015F6E514EF0, 16 bytes long.
 Data: < ]Qn_           > 18 5D 51 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015F6E515620, 16 bytes long.
 Data: <&#240;\Qn_           > F0 5C 51 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015F6E4FF080, 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 0x0000015F6E5147C0, 16 bytes long.
 Data: < &#240;On_           > 18 F0 4F 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015F6E510630, 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 0x0000015F6E515210, 16 bytes long.
 Data: <&#240;&#239;On_           > F0 EF 4F 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015F6E514810, 16 bytes long.
 Data: <&#200;&#239;On_           > C8 EF 4F 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015F6E5146D0, 16 bytes long.
 Data: <&#160;&#239;On_           > A0 EF 4F 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015F6E514EA0, 16 bytes long.
 Data: <x&#239;On_           > 78 EF 4F 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015F6E514950, 16 bytes long.
 Data: <P&#239;On_           > 50 EF 4F 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015F6E515580, 16 bytes long.
 Data: <(&#239;On_           > 28 EF 4F 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015F6E510F90, 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 0x0000015F6E514DB0, 16 bytes long.
 Data: < &#239;On_           > 00 EF 4F 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015F6E4FEF00, 320 bytes long.
 Data: <&#176;MQn_     Qn_   > B0 4D 51 6E 5F 01 00 00 90 0F 51 6E 5F 01 00 00 
{272} normal block at 0x0000015F6E5153F0, 16 bytes long.
 Data: <&#208;\Qn_           > D0 5C 51 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015F6E5155D0, 16 bytes long.
 Data: <&#168;\Qn_           > A8 5C 51 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015F6E510CF0, 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 0x0000015F6E515440, 16 bytes long.
 Data: < \Qn_           > 80 5C 51 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015F6E5105D0, 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 0x0000015F6E515350, 16 bytes long.
 Data: <&#200;[Qn_           > C8 5B 51 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015F6E514C70, 16 bytes long.
 Data: <&#160;[Qn_           > A0 5B 51 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015F6E514BD0, 16 bytes long.
 Data: <x[Qn_           > 78 5B 51 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015F6E5152B0, 16 bytes long.
 Data: <P[Qn_           > 50 5B 51 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015F6E515120, 16 bytes long.
 Data: <([Qn_           > 28 5B 51 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015F6E515490, 16 bytes long.
 Data: < [Qn_           > 00 5B 51 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015F6E514B80, 16 bytes long.
 Data: < &#236;On_           > 20 EC 4F 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015F6E4FEC20, 40 bytes long.
 Data: < KQn_   &#192;&#133;5p_   > 80 4B 51 6E 5F 01 00 00 C0 85 35 70 5F 01 00 00 
{258} normal block at 0x0000015F6E514900, 16 bytes long.
 Data: <&#224;ZQn_           > E0 5A 51 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015F6E514D60, 16 bytes long.
 Data: <&#184;ZQn_           > B8 5A 51 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000015F6E510C30, 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 0x0000015F6E5153A0, 16 bytes long.
 Data: < ZQn_           > 90 5A 51 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000015F6E515A90, 992 bytes long.
 Data: <&#160;SQn_   0 Qn_   > A0 53 51 6E 5F 01 00 00 30 0C 51 6E 5F 01 00 00 
{90} normal block at 0x0000015F6E510870, 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 0x0000015F6E50CF80, 16 bytes long.
 Data: <&#176;&#195;On_           > B0 C3 4F 6E 5F 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000015F6E4FC3B0, 40 bytes long.
 Data: < &#207;Pn_   p Qn_   > 80 CF 50 6E 5F 01 00 00 70 08 51 6E 5F 01 00 00 
{67} normal block at 0x0000015F6E50D5C0, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015F6E50D750, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015F6E50D020, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015F6E50D480, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015F6E50CE90, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015F6E50DC00, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015F6E50D9D0, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015F6E50D700, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000015F6E50CE40, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000015F6E50DCA0, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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