Task 38598838

Name TYK2_A08_A14_r0_1-QUICO_ATM_GAFF2_NAGL_TYK2-1-5-RND1507_1
Workunit 31552429
Created 8 Apr 2026, 12:41:45 UTC
Sent 8 Apr 2026, 12:41:54 UTC
Report deadline 13 Apr 2026, 12:41:54 UTC
Received 8 Apr 2026, 17:32:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 4 hours 22 min 37 sec
CPU time 4 hours 10 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 679.30 MB
Peak swap size 9.84 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:09:00 (19220): wrapper (7.9.26016): starting
15:09:00 (19220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A14_0.pdb
QB_A08_A14_0.xml
QB_A08_A14.inpcrd
QB_A08_A14_input.yaml
QB_A08_A14.pdb
QB_A08_A14.prmtop
QB_A08_A14_sys.xml
run.bat
run.sh
15:09:01 (19220): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:09:01 (19220): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
19:30:48 (19220): C:/Windows/system32/cmd.exe exited; CPU time 15008.296875
19:30:48 (19220): 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: 195252429 bytes.
Dumping objects ->
{3835256} normal block at 0x0000023384257B30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x0000023382604E10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x0000023382604CC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x0000023382604C50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000023382604F60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x0000023384266340, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x00000233826045F0, 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) : {3835167} normal block at 0x00000233825FDB10, 8 bytes long.
 Data: <  &#247;&#131;3   > 00 00 F7 83 33 02 00 00 
{3834562} normal block at 0x00000233842F4D60, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000233825FD700, 8 bytes long.
 Data: <&#176;&#215;^&#130;3   > B0 D7 5E 82 33 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000233825F1A20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000233825EEC30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000023382606370, 16 bytes long.
 Data: <Xg`&#130;3           > 58 67 60 82 33 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000233826060A0, 16 bytes long.
 Data: <0g`&#130;3           > 30 67 60 82 33 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023382600B20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000023382605F60, 16 bytes long.
 Data: < g`&#130;3           > 08 67 60 82 33 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023382605790, 16 bytes long.
 Data: <&#224;f`&#130;3           > E0 66 60 82 33 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023382606320, 16 bytes long.
 Data: <&#184;f`&#130;3           > B8 66 60 82 33 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000233826058D0, 16 bytes long.
 Data: < f`&#130;3           > 90 66 60 82 33 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023382604A20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000023382605EC0, 16 bytes long.
 Data: <&#248; _&#130;3           > F8 01 5F 82 33 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023382601000, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000023382605A10, 16 bytes long.
 Data: <&#208; _&#130;3           > D0 01 5F 82 33 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023382605E70, 16 bytes long.
 Data: <&#168; _&#130;3           > A8 01 5F 82 33 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000233826056F0, 16 bytes long.
 Data: <  _&#130;3           > 80 01 5F 82 33 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023382605F10, 16 bytes long.
 Data: <X _&#130;3           > 58 01 5F 82 33 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023382605920, 16 bytes long.
 Data: <0 _&#130;3           > 30 01 5F 82 33 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023382605970, 16 bytes long.
 Data: <  _&#130;3           > 08 01 5F 82 33 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023382600D00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000023382605880, 16 bytes long.
 Data: <&#224; _&#130;3           > E0 00 5F 82 33 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000233825F00E0, 320 bytes long.
 Data: < X`&#130;3     `&#130;3   > 80 58 60 82 33 02 00 00 00 0D 60 82 33 02 00 00 
{273} normal block at 0x0000023382605BA0, 16 bytes long.
 Data: <pf`&#130;3           > 70 66 60 82 33 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023382606140, 16 bytes long.
 Data: <Hf`&#130;3           > 48 66 60 82 33 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000233826009A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000233826056A0, 16 bytes long.
 Data: < f`&#130;3           > 20 66 60 82 33 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023382600DC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000233826062D0, 16 bytes long.
 Data: <he`&#130;3           > 68 65 60 82 33 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000233826063C0, 16 bytes long.
 Data: <@e`&#130;3           > 40 65 60 82 33 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023382605C40, 16 bytes long.
 Data: < e`&#130;3           > 18 65 60 82 33 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023382605E20, 16 bytes long.
 Data: <&#240;d`&#130;3           > F0 64 60 82 33 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023382605DD0, 16 bytes long.
 Data: <&#200;d`&#130;3           > C8 64 60 82 33 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023382605D80, 16 bytes long.
 Data: <&#160;d`&#130;3           > A0 64 60 82 33 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023382606280, 16 bytes long.
 Data: <0M`&#130;3           > 30 4D 60 82 33 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023382604D30, 40 bytes long.
 Data: < b`&#130;3   @c&&#132;3   > 80 62 60 82 33 02 00 00 40 63 26 84 33 02 00 00 
{259} normal block at 0x0000023382606230, 16 bytes long.
 Data: < d`&#130;3           > 80 64 60 82 33 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000233826060F0, 16 bytes long.
 Data: <Xd`&#130;3           > 58 64 60 82 33 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023382600AC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000023382605650, 16 bytes long.
 Data: <0d`&#130;3           > 30 64 60 82 33 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023382606430, 992 bytes long.
 Data: <PV`&#130;3   &#192; `&#130;3   > 50 56 60 82 33 02 00 00 C0 0A 60 82 33 02 00 00 
{91} normal block at 0x0000023382601120, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000233825FD8E0, 16 bytes long.
 Data: <p&#254;^&#130;3           > 70 FE 5E 82 33 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000233825EFE70, 40 bytes long.
 Data: <&#224;&#216;_&#130;3     `&#130;3   > E0 D8 5F 82 33 02 00 00 20 11 60 82 33 02 00 00 
{68} normal block at 0x00000233825FD3E0, 16 bytes long.
 Data: < &#234;|&#174;&#246;           > 80 EA 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000233825FDDE0, 16 bytes long.
 Data: <@&#233;|&#174;&#246;           > 40 E9 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000233825FDCA0, 16 bytes long.
 Data: <&#248;Wy&#174;&#246;           > F8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000233825FD7A0, 16 bytes long.
 Data: <&#216;Wy&#174;&#246;           > D8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000233825FDC50, 16 bytes long.
 Data: <P y&#174;&#246;           > 50 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000233825FD2A0, 16 bytes long.
 Data: <0 y&#174;&#246;           > 30 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000233825FD7F0, 16 bytes long.
 Data: <&#224; y&#174;&#246;           > E0 02 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000233825FCFD0, 16 bytes long.
 Data: <  y&#174;&#246;           > 10 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000233825FDC00, 16 bytes long.
 Data: <p y&#174;&#246;           > 70 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000233825FD750, 16 bytes long.
 Data: < &#192;w&#174;&#246;           > 18 C0 77 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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