Task 38604890

Name TYK2_A12_A08_r0_4-QUICO_ATM_GAFF2_NAGL_TYK2-3-5-RND0488_0
Workunit 31558946
Created 13 Apr 2026, 5:55:35 UTC
Sent 13 Apr 2026, 5:55:40 UTC
Report deadline 18 Apr 2026, 5:55:40 UTC
Received 18 Apr 2026, 11:44:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 598374
Run time 2 days 0 hours 2 min 36 sec
CPU time 1 days 22 hours 19 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,948.71 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.54 MB
Peak swap size 6.87 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:38:48 (4456): wrapper (7.9.26016): starting
13:38:48 (4456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A08_0.pdb
QB_A12_A08_0.xml
QB_A12_A08.inpcrd
QB_A12_A08_input.yaml
QB_A12_A08.pdb
QB_A12_A08.prmtop
QB_A12_A08_sys.xml
run.bat
run.sh
13:38:50 (4456): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:38:50 (4456): 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\16\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\16\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
13:43:16 (4456): C:/Windows/system32/cmd.exe exited; CPU time 166745.656250
13:43:16 (4456): 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: 2815449911 bytes.
Dumping objects ->
{3835663} normal block at 0x0000024475CAC6D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835652} normal block at 0x0000024474074C50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835641} normal block at 0x0000024474074A90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835630} normal block at 0x0000024474074A20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835619} normal block at 0x0000024474074CC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835588} normal block at 0x0000024475CF52F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x0000024475B9EDA0, 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) : {3835574} normal block at 0x000002447406DDD0, 8 bytes long.
 Data: <   tD   > 00 00 02 74 44 02 00 00 
{3834747} normal block at 0x0000024475B9EC70, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002447406D510, 8 bytes long.
 Data: <@&#215; tD   > 40 D7 05 74 44 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000244740608B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024474061CB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000244740755C0, 16 bytes long.
 Data: <&#168;h tD           > A8 68 07 74 44 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000244740760B0, 16 bytes long.
 Data: < h tD           > 80 68 07 74 44 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002447406F580, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000024474075F20, 16 bytes long.
 Data: <Xh tD           > 58 68 07 74 44 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024474075D40, 16 bytes long.
 Data: <0h tD           > 30 68 07 74 44 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000244740759D0, 16 bytes long.
 Data: < h tD           > 08 68 07 74 44 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024474075930, 16 bytes long.
 Data: <&#224;g tD           > E0 67 07 74 44 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024474075040, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000244740764C0, 16 bytes long.
 Data: <x  tD           > 78 07 06 74 44 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002447406FE80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000024474075C00, 16 bytes long.
 Data: <P  tD           > 50 07 06 74 44 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024474076470, 16 bytes long.
 Data: <(  tD           > 28 07 06 74 44 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024474075660, 16 bytes long.
 Data: <   tD           > 00 07 06 74 44 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024474076420, 16 bytes long.
 Data: <&#216;  tD           > D8 06 06 74 44 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000244740758E0, 16 bytes long.
 Data: <&#176;  tD           > B0 06 06 74 44 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000244740756B0, 16 bytes long.
 Data: <   tD           > 88 06 06 74 44 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002447406F4C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000024474075890, 16 bytes long.
 Data: <`  tD           > 60 06 06 74 44 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024474060660, 320 bytes long.
 Data: < X tD   &#192;&#244; tD   > 90 58 07 74 44 02 00 00 C0 F4 06 74 44 02 00 00 
{277} normal block at 0x0000024474075AC0, 16 bytes long.
 Data: <&#192;g tD           > C0 67 07 74 44 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024474076380, 16 bytes long.
 Data: < g tD           > 98 67 07 74 44 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002447406FDC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000244740757F0, 16 bytes long.
 Data: <pg tD           > 70 67 07 74 44 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002447406F460, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000024474075ED0, 16 bytes long.
 Data: <&#184;f tD           > B8 66 07 74 44 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024474076010, 16 bytes long.
 Data: < f tD           > 90 66 07 74 44 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024474075E30, 16 bytes long.
 Data: <hf tD           > 68 66 07 74 44 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000244740757A0, 16 bytes long.
 Data: <@f tD           > 40 66 07 74 44 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024474075DE0, 16 bytes long.
 Data: < f tD           > 18 66 07 74 44 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024474075750, 16 bytes long.
 Data: <&#240;e tD           > F0 65 07 74 44 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000244740761A0, 16 bytes long.
 Data: <0M tD           > 30 4D 07 74 44 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024474074D30, 40 bytes long.
 Data: <&#160;a tD   &#240;R&#207;uD   > A0 61 07 74 44 02 00 00 F0 52 CF 75 44 02 00 00 
{263} normal block at 0x0000024474076240, 16 bytes long.
 Data: <&#208;e tD           > D0 65 07 74 44 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024474076290, 16 bytes long.
 Data: <&#168;e tD           > A8 65 07 74 44 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002447406FA00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000244740763D0, 16 bytes long.
 Data: < e tD           > 80 65 07 74 44 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024474076580, 992 bytes long.
 Data: <&#208;c tD    &#250; tD   > D0 63 07 74 44 02 00 00 00 FA 06 74 44 02 00 00 
{95} normal block at 0x0000024474070240, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002447406D920, 16 bytes long.
 Data: <0&#229; tD           > 30 E5 05 74 44 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002447405E530, 40 bytes long.
 Data: < &#217; tD   @  tD   > 20 D9 06 74 44 02 00 00 40 02 07 74 44 02 00 00 
{72} normal block at 0x000002447406DCE0, 16 bytes long.
 Data: < &#234;&#173;@&#246;           > 80 EA AD 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002447406D880, 16 bytes long.
 Data: <@&#233;&#173;@&#246;           > 40 E9 AD 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002447406D0B0, 16 bytes long.
 Data: <&#248;W&#170;@&#246;           > F8 57 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002447406DA60, 16 bytes long.
 Data: <&#216;W&#170;@&#246;           > D8 57 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002447406DA10, 16 bytes long.
 Data: <P &#170;@&#246;           > 50 04 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002447406D9C0, 16 bytes long.
 Data: <0 &#170;@&#246;           > 30 04 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002447406DF60, 16 bytes long.
 Data: <&#224; &#170;@&#246;           > E0 02 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002447406D1A0, 16 bytes long.
 Data: <  &#170;@&#246;           > 10 04 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002447406DFB0, 16 bytes long.
 Data: <p &#170;@&#246;           > 70 04 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002447406D790, 16 bytes long.
 Data: < &#192;&#168;@&#246;           > 18 C0 A8 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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