Task 38618109

Name TYK2_A11_A08_r0_5-QUICO_ATM_OpenFF_TYK2-4-6-RND6870_1
Workunit 31569599
Created 18 Apr 2026, 9:57:40 UTC
Sent 18 Apr 2026, 9:57:45 UTC
Report deadline 23 Apr 2026, 9:57:45 UTC
Received 18 Apr 2026, 21:08:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639237
Run time 3 hours 55 min 51 sec
CPU time 3 hours 55 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,330.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 694.43 MB
Peak swap size 9.89 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:15:30 (11852): wrapper (7.9.26016): starting
12:15:30 (11852): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A08_0.pdb
QB_A11_A08_0.xml
QB_A11_A08.inpcrd
QB_A11_A08_input.yaml
QB_A11_A08.pdb
QB_A11_A08.prmtop
QB_A11_A08_sys.xml
run.bat
run.sh
12:15:31 (11852): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:15:31 (11852): 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 'D:\BOINCData\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 'D:\BOINCData\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
16:04:45 (11852): C:/Windows/system32/cmd.exe exited; CPU time 14151.203125
16:04:45 (11852): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 175315235 bytes.
Dumping objects ->
{3835219} normal block at 0x0000020E813E6730, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835208} normal block at 0x0000020E83272D30, 32 bytes long.
 Data: <HOME=D:\BOINCDat> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835197} normal block at 0x0000020E83273210, 32 bytes long.
 Data: <TMP=D:\BOINCData> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 61 
{3835186} normal block at 0x0000020E83272550, 32 bytes long.
 Data: <TEMP=D:\BOINCDat> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835175} normal block at 0x0000020E832734B0, 32 bytes long.
 Data: <TMPDIR=D:\BOINCD> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 44 
{3835144} normal block at 0x0000020E813E6500, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835133} normal block at 0x0000020E8323FF60, 102 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) : {3835130} normal block at 0x0000020E813DEBE0, 8 bytes long.
 Data: <  &#142;     > 00 00 8E 81 0E 02 00 00 
{3834534} normal block at 0x0000020E83240170, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000020E813DF950, 8 bytes long.
 Data: <@  &#131;    > 40 0D 1B 83 0E 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020E813D2B80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020E813D3650, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000020E813E7170, 16 bytes long.
 Data: <&#200;}>             > C8 7D 3E 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020E813E6E50, 16 bytes long.
 Data: <&#160;}>             > A0 7D 3E 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020E813E2690, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000020E813E71C0, 16 bytes long.
 Data: <x}>             > 78 7D 3E 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020E813E78F0, 16 bytes long.
 Data: <P}>             > 50 7D 3E 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020E813E7800, 16 bytes long.
 Data: <(}>             > 28 7D 3E 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020E813E77B0, 16 bytes long.
 Data: < }>             > 00 7D 3E 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020E813E6340, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000020E813E76C0, 16 bytes long.
 Data: <&#200;	=             > C8 09 3D 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020E813E2630, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000020E813E7670, 16 bytes long.
 Data: <&#160;	=             > A0 09 3D 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020E813E6DB0, 16 bytes long.
 Data: <x	=             > 78 09 3D 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020E813E70D0, 16 bytes long.
 Data: <P	=             > 50 09 3D 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020E813E72B0, 16 bytes long.
 Data: <(	=             > 28 09 3D 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020E813E7760, 16 bytes long.
 Data: < 	=             > 00 09 3D 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020E813E74E0, 16 bytes long.
 Data: <&#216; =             > D8 08 3D 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020E813E2BD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000020E813E7440, 16 bytes long.
 Data: <&#176; =             > B0 08 3D 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020E813D08B0, 320 bytes long.
 Data: <@t>     &#208;+>     > 40 74 3E 81 0E 02 00 00 D0 2B 3E 81 0E 02 00 00 
{274} normal block at 0x0000020E813E7530, 16 bytes long.
 Data: <&#224;|>             > E0 7C 3E 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020E813E7490, 16 bytes long.
 Data: <&#184;|>             > B8 7C 3E 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020E813E25D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000020E813E7350, 16 bytes long.
 Data: < |>             > 90 7C 3E 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020E813E2870, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000020E813E7030, 16 bytes long.
 Data: <&#216;{>             > D8 7B 3E 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020E813E7080, 16 bytes long.
 Data: <&#176;{>             > B0 7B 3E 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020E813E7850, 16 bytes long.
 Data: < {>             > 88 7B 3E 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020E813E7710, 16 bytes long.
 Data: <`{>             > 60 7B 3E 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020E813E7620, 16 bytes long.
 Data: <8{>             > 38 7B 3E 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020E813E78A0, 16 bytes long.
 Data: < {>             > 10 7B 3E 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020E813E6EF0, 16 bytes long.
 Data: <&#160;g>             > A0 67 3E 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020E813E67A0, 40 bytes long.
 Data: <&#240;n>      e>     > F0 6E 3E 81 0E 02 00 00 00 65 3E 81 0E 02 00 00 
{260} normal block at 0x0000020E813E73F0, 16 bytes long.
 Data: <&#240;z>             > F0 7A 3E 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020E813E6F90, 16 bytes long.
 Data: <&#200;z>             > C8 7A 3E 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020E813E2510, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000020E813E75D0, 16 bytes long.
 Data: <&#160;z>             > A0 7A 3E 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020E813E7AA0, 992 bytes long.
 Data: <&#208;u>      %>     > D0 75 3E 81 0E 02 00 00 10 25 3E 81 0E 02 00 00 
{92} normal block at 0x0000020E813E2B70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000020E813DF720, 16 bytes long.
 Data: <&#176; =             > B0 1E 3D 81 0E 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020E813D1EB0, 40 bytes long.
 Data: < &#247;=     p+>     > 20 F7 3D 81 0E 02 00 00 70 2B 3E 81 0E 02 00 00 
{69} normal block at 0x0000020E813DECD0, 16 bytes long.
 Data: < &#234;f&#229;&#247;           > 80 EA 66 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020E813DF5E0, 16 bytes long.
 Data: <@&#233;f&#229;&#247;           > 40 E9 66 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020E813DEFA0, 16 bytes long.
 Data: <&#248;Wc&#229;&#247;           > F8 57 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020E813DEDC0, 16 bytes long.
 Data: <&#216;Wc&#229;&#247;           > D8 57 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020E813DF040, 16 bytes long.
 Data: <P c&#229;&#247;           > 50 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020E813DF2C0, 16 bytes long.
 Data: <0 c&#229;&#247;           > 30 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020E813DF7C0, 16 bytes long.
 Data: <&#224; c&#229;&#247;           > E0 02 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020E813DF590, 16 bytes long.
 Data: <  c&#229;&#247;           > 10 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020E813DF540, 16 bytes long.
 Data: <p c&#229;&#247;           > 70 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020E813DF450, 16 bytes long.
 Data: < &#192;a&#229;&#247;           > 18 C0 61 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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