Task 38598624

Name TYK2_A11_A08_r0_2-QUICO_ATM_GAFF2_NAGL_TYK2-1-5-RND5076_6
Workunit 31553690
Created 8 Apr 2026, 10:46:15 UTC
Sent 8 Apr 2026, 10:46:25 UTC
Report deadline 13 Apr 2026, 10:46:25 UTC
Received 9 Apr 2026, 8:59:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 477993
Run time 13 hours 5 min 44 sec
CPU time 12 hours 27 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,883.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 621.71 MB
Peak swap size 5.27 GB
Peak disk usage 3.93 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:48:41 (8208): wrapper (7.9.26016): starting
21:48:41 (8208): 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
21:48:45 (8208): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:48:45 (8208): 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
10:58:25 (8208): C:/Windows/system32/cmd.exe exited; CPU time 44828.640625
10:58:25 (8208): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 755767241 bytes.
Dumping objects ->
{3835228} normal block at 0x000002826618A850, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000002826618A7E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000002826618AE00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x000002826618AF50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000002826618A700, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x0000028267E43D70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x00000282661BDF30, 141 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) : {3835139} normal block at 0x000002826615D960, 8 bytes long.
 Data: <  Wf&#130;   > 00 00 57 66 82 02 00 00 
{3834541} normal block at 0x00000282661BE4E0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002826615DC30, 8 bytes long.
 Data: <&#160;&#229;&#204;g&#130;   > A0 E5 CC 67 82 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000028266151570, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000028266152230, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000028266166600, 16 bytes long.
 Data: <&#232;i f&#130;           > E8 69 16 66 82 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028266166150, 16 bytes long.
 Data: <&#192;i f&#130;           > C0 69 16 66 82 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028266161A70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000028266165B60, 16 bytes long.
 Data: < i f&#130;           > 98 69 16 66 82 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028266165D90, 16 bytes long.
 Data: <pi f&#130;           > 70 69 16 66 82 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028266165930, 16 bytes long.
 Data: <Hi f&#130;           > 48 69 16 66 82 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000282661657A0, 16 bytes long.
 Data: < i f&#130;           > 20 69 16 66 82 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000282661604B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000028266166100, 16 bytes long.
 Data: <&#248;&#200; f&#130;           > F8 C8 14 66 82 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028266160BD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000028266165980, 16 bytes long.
 Data: <&#208;&#200; f&#130;           > D0 C8 14 66 82 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028266165C00, 16 bytes long.
 Data: <&#168;&#200; f&#130;           > A8 C8 14 66 82 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028266165B10, 16 bytes long.
 Data: < &#200; f&#130;           > 80 C8 14 66 82 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000282661661F0, 16 bytes long.
 Data: <X&#200; f&#130;           > 58 C8 14 66 82 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028266165E80, 16 bytes long.
 Data: <0&#200; f&#130;           > 30 C8 14 66 82 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000282661661A0, 16 bytes long.
 Data: < &#200; f&#130;           > 08 C8 14 66 82 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028266161830, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000282661659D0, 16 bytes long.
 Data: <&#224;&#199; f&#130;           > E0 C7 14 66 82 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002826614C7E0, 320 bytes long.
 Data: <&#208;Y f&#130;   0  f&#130;   > D0 59 16 66 82 02 00 00 30 18 16 66 82 02 00 00 
{275} normal block at 0x0000028266165CA0, 16 bytes long.
 Data: < i f&#130;           > 00 69 16 66 82 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028266165840, 16 bytes long.
 Data: <&#216;h f&#130;           > D8 68 16 66 82 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000282661613B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000028266166560, 16 bytes long.
 Data: <&#176;h f&#130;           > B0 68 16 66 82 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000282661610B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000028266166510, 16 bytes long.
 Data: <&#248;g f&#130;           > F8 67 16 66 82 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000282661657F0, 16 bytes long.
 Data: <&#208;g f&#130;           > D0 67 16 66 82 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028266166380, 16 bytes long.
 Data: <&#168;g f&#130;           > A8 67 16 66 82 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000282661664C0, 16 bytes long.
 Data: < g f&#130;           > 80 67 16 66 82 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028266166060, 16 bytes long.
 Data: <Xg f&#130;           > 58 67 16 66 82 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028266165890, 16 bytes long.
 Data: <0g f&#130;           > 30 67 16 66 82 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028266165AC0, 16 bytes long.
 Data: <`  f&#130;           > 60 03 16 66 82 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028266160360, 40 bytes long.
 Data: <&#192;Z f&#130;   p=&#228;g&#130;   > C0 5A 16 66 82 02 00 00 70 3D E4 67 82 02 00 00 
{261} normal block at 0x00000282661662E0, 16 bytes long.
 Data: < g f&#130;           > 10 67 16 66 82 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028266165DE0, 16 bytes long.
 Data: <&#232;f f&#130;           > E8 66 16 66 82 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000282661619B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000028266165A70, 16 bytes long.
 Data: <&#192;f f&#130;           > C0 66 16 66 82 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000282661666C0, 992 bytes long.
 Data: <pZ f&#130;   &#176;  f&#130;   > 70 5A 16 66 82 02 00 00 B0 19 16 66 82 02 00 00 
{93} normal block at 0x0000028266161770, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002826615DB40, 16 bytes long.
 Data: < 	 f&#130;           > 80 09 16 66 82 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000028266160980, 40 bytes long.
 Data: <@&#219; f&#130;   p  f&#130;   > 40 DB 15 66 82 02 00 00 70 17 16 66 82 02 00 00 
{70} normal block at 0x000002826615D550, 16 bytes long.
 Data: < &#234;a&#245;&#246;           > 80 EA 61 F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002826615D3C0, 16 bytes long.
 Data: <@&#233;a&#245;&#246;           > 40 E9 61 F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002826615DE10, 16 bytes long.
 Data: <&#248;W^&#245;&#246;           > F8 57 5E F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002826615D2D0, 16 bytes long.
 Data: <&#216;W^&#245;&#246;           > D8 57 5E F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002826615D460, 16 bytes long.
 Data: <P ^&#245;&#246;           > 50 04 5E F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002826615DAF0, 16 bytes long.
 Data: <0 ^&#245;&#246;           > 30 04 5E F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002826615D320, 16 bytes long.
 Data: <&#224; ^&#245;&#246;           > E0 02 5E F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002826615E090, 16 bytes long.
 Data: <  ^&#245;&#246;           > 10 04 5E F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002826615DA50, 16 bytes long.
 Data: <p ^&#245;&#246;           > 70 04 5E F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002826615E040, 16 bytes long.
 Data: < &#192;\&#245;&#246;           > 18 C0 5C F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra