Task 38600328

Name TYK2_A04_A05_r0_5-QUICO_ATM_GAFF2_NAGL_TYK2-1-5-RND6264_0
Workunit 31555071
Created 9 Apr 2026, 2:27:16 UTC
Sent 9 Apr 2026, 2:27:51 UTC
Report deadline 14 Apr 2026, 2:27:51 UTC
Received 9 Apr 2026, 5:51:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 2 hours 50 min 52 sec
CPU time 2 hours 40 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.45 MB
Peak swap size 12.94 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:00:58 (3716): wrapper (7.9.26016): starting
05:00:58 (3716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A05_0.pdb
QB_A04_A05_0.xml
QB_A04_A05.inpcrd
QB_A04_A05_input.yaml
QB_A04_A05.pdb
QB_A04_A05.prmtop
QB_A04_A05_sys.xml
run.bat
run.sh
05:00:59 (3716): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:00:59 (3716): 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
07:51:21 (3716): C:/Windows/system32/cmd.exe exited; CPU time 9612.234375
07:51:21 (3716): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 141392461 bytes.
Dumping objects ->
{3835236} normal block at 0x000002194311ECF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000002194311E270, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000002194311E6D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x00000219413C6C70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x00000219413C6F80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x0000021943168E00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835148} normal block at 0x00000219413BEF90, 8 bytes long.
 Data: <  9A    > 00 00 39 41 19 02 00 00 
{3833961} normal block at 0x00000219413BF120, 8 bytes long.
 Data: <&#176;i C    > B0 69 11 43 19 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000219413B2B60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000219413B3CF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000219413C7860, 16 bytes long.
 Data: <x <A            > 78 83 3C 41 19 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000219413C7810, 16 bytes long.
 Data: <P <A            > 50 83 3C 41 19 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000219413C39C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000219413C77C0, 16 bytes long.
 Data: <( <A            > 28 83 3C 41 19 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000219413C7A90, 16 bytes long.
 Data: <  <A            > 00 83 3C 41 19 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000219413C7720, 16 bytes long.
 Data: <&#216;&#130;<A            > D8 82 3C 41 19 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000219413C76D0, 16 bytes long.
 Data: <&#176;&#130;<A            > B0 82 3C 41 19 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000219413C6D50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000219413C7220, 16 bytes long.
 Data: <&#168;	;A            > A8 09 3B 41 19 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000219413C38A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000219413C7BD0, 16 bytes long.
 Data: < 	;A            > 80 09 3B 41 19 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000219413C7680, 16 bytes long.
 Data: <X	;A            > 58 09 3B 41 19 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000219413C7450, 16 bytes long.
 Data: <0	;A            > 30 09 3B 41 19 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000219413C73B0, 16 bytes long.
 Data: < 	;A            > 08 09 3B 41 19 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000219413C7590, 16 bytes long.
 Data: <&#224; ;A            > E0 08 3B 41 19 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000219413C7CC0, 16 bytes long.
 Data: <&#184; ;A            > B8 08 3B 41 19 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000219413C3A20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000219413C75E0, 16 bytes long.
 Data: <  ;A            > 90 08 3B 41 19 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000219413B0890, 320 bytes long.
 Data: <&#224;u<A     :<A    > E0 75 3C 41 19 02 00 00 20 3A 3C 41 19 02 00 00 
{276} normal block at 0x00000219413C7A40, 16 bytes long.
 Data: < &#130;<A            > 90 82 3C 41 19 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000219413C74A0, 16 bytes long.
 Data: <h&#130;<A            > 68 82 3C 41 19 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000219413C3A80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000219413C71D0, 16 bytes long.
 Data: <@&#130;<A            > 40 82 3C 41 19 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000219413C3660, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000219413C7090, 16 bytes long.
 Data: <  <A            > 88 81 3C 41 19 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000219413C7360, 16 bytes long.
 Data: <` <A            > 60 81 3C 41 19 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000219413C7270, 16 bytes long.
 Data: <8 <A            > 38 81 3C 41 19 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000219413C7540, 16 bytes long.
 Data: <  <A            > 10 81 3C 41 19 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000219413C7F90, 16 bytes long.
 Data: <&#232; <A            > E8 80 3C 41 19 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000219413C7950, 16 bytes long.
 Data: <&#192; <A            > C0 80 3C 41 19 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000219413C7F40, 16 bytes long.
 Data: <`i<A            > 60 69 3C 41 19 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000219413C6960, 40 bytes long.
 Data: <@ <A     &#142; C    > 40 7F 3C 41 19 02 00 00 00 8E 16 43 19 02 00 00 
{262} normal block at 0x00000219413C7400, 16 bytes long.
 Data: <&#160; <A            > A0 80 3C 41 19 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000219413C79A0, 16 bytes long.
 Data: <x <A            > 78 80 3C 41 19 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000219413C32A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000219413C7D60, 16 bytes long.
 Data: <P <A            > 50 80 3C 41 19 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000219413C8050, 992 bytes long.
 Data: <`}<A    &#160;2<A    > 60 7D 3C 41 19 02 00 00 A0 32 3C 41 19 02 00 00 
{94} normal block at 0x00000219413C3180, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000219413BF0D0, 16 bytes long.
 Data: <&#176;j<A            > B0 6A 3C 41 19 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000219413C6AB0, 40 bytes long.
 Data: <&#208;&#240;;A     1<A    > D0 F0 3B 41 19 02 00 00 80 31 3C 41 19 02 00 00 
{71} normal block at 0x00000219413BEEF0, 16 bytes long.
 Data: < &#234; &#225;&#246;           > 80 EA 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000219413BEE50, 16 bytes long.
 Data: <@&#233; &#225;&#246;           > 40 E9 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000219413BFB20, 16 bytes long.
 Data: <&#248;W}&#225;&#246;           > F8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000219413BFAD0, 16 bytes long.
 Data: <&#216;W}&#225;&#246;           > D8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000219413BEDB0, 16 bytes long.
 Data: <P }&#225;&#246;           > 50 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000219413BF490, 16 bytes long.
 Data: <0 }&#225;&#246;           > 30 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000219413BF2B0, 16 bytes long.
 Data: <&#224; }&#225;&#246;           > E0 02 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000219413BFC10, 16 bytes long.
 Data: <  }&#225;&#246;           > 10 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000219413BEE00, 16 bytes long.
 Data: <p }&#225;&#246;           > 70 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000219413BFD00, 16 bytes long.
 Data: < &#192;{&#225;&#246;           > 18 C0 7B E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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