Task 38604422

Name TYK2_A09_A05_r0_1-QUICO_ATM_GAFF2_NAGL_TYK2-3-5-RND5177_0
Workunit 31558546
Created 12 Apr 2026, 1:40:26 UTC
Sent 12 Apr 2026, 1:40:28 UTC
Report deadline 17 Apr 2026, 1:40:28 UTC
Received 12 Apr 2026, 22:42:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591716
Run time 7 hours 36 min 28 sec
CPU time 6 hours 44 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,132.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.66 MB
Peak swap size 11.44 GB
Peak disk usage 4.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:18:51 (25172): wrapper (7.9.26016): starting
16:18:51 (25172): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A05_0.pdb
QB_A09_A05_0.xml
QB_A09_A05.inpcrd
QB_A09_A05_input.yaml
QB_A09_A05.pdb
QB_A09_A05.prmtop
QB_A09_A05_sys.xml
run.bat
run.sh
16:19:02 (25172): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:19:02 (25172): 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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\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
00:41:41 (25172): C:/Windows/system32/cmd.exe exited; CPU time 24279.187500
00:41:41 (25172): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 738059217 bytes.
Dumping objects ->
{3835218} normal block at 0x00000143A1230BC0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835207} normal block at 0x00000143A1374490, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835196} normal block at 0x00000143A1374670, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835185} normal block at 0x00000143A1373CB0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835174} normal block at 0x00000143A1374790, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835143} normal block at 0x00000143A1230D10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835132} normal block at 0x00000143A123BE80, 140 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) : {3835128} normal block at 0x000001439F7883F0, 8 bytes long.
 Data: <  v&#159;C   > 00 00 76 9F 43 01 00 00 
{3834530} normal block at 0x00000143A123D130, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001439F787630, 8 bytes long.
 Data: < &#172;{&#159;C   > 90 AC 7B 9F 43 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001439F792610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001439F77B620, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001439F794280, 16 bytes long.
 Data: <8Iy&#159;C           > 38 49 79 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001439F7937E0, 16 bytes long.
 Data: < Iy&#159;C           > 10 49 79 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001439F78E510, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001439F7942D0, 16 bytes long.
 Data: <&#232;Hy&#159;C           > E8 48 79 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001439F793A10, 16 bytes long.
 Data: <&#192;Hy&#159;C           > C0 48 79 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001439F7936F0, 16 bytes long.
 Data: < Hy&#159;C           > 98 48 79 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001439F7945A0, 16 bytes long.
 Data: <pHy&#159;C           > 70 48 79 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001439F78C740, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001439F794230, 16 bytes long.
 Data: <&#200;&#203;w&#159;C           > C8 CB 77 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001439F78D910, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001439F7940F0, 16 bytes long.
 Data: <&#160;&#203;w&#159;C           > A0 CB 77 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001439F793FB0, 16 bytes long.
 Data: <x&#203;w&#159;C           > 78 CB 77 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001439F794550, 16 bytes long.
 Data: <P&#203;w&#159;C           > 50 CB 77 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001439F793E20, 16 bytes long.
 Data: <(&#203;w&#159;C           > 28 CB 77 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001439F7944B0, 16 bytes long.
 Data: < &#203;w&#159;C           > 00 CB 77 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001439F794460, 16 bytes long.
 Data: <&#216;&#202;w&#159;C           > D8 CA 77 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001439F78DD90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001439F793920, 16 bytes long.
 Data: <&#176;&#202;w&#159;C           > B0 CA 77 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001439F77CAB0, 320 bytes long.
 Data: < 9y&#159;C    &#221;x&#159;C   > 20 39 79 9F 43 01 00 00 90 DD 78 9F 43 01 00 00 
{270} normal block at 0x000001439F793790, 16 bytes long.
 Data: <PHy&#159;C           > 50 48 79 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001439F793F60, 16 bytes long.
 Data: <(Hy&#159;C           > 28 48 79 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001439F78E030, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001439F794140, 16 bytes long.
 Data: < Hy&#159;C           > 00 48 79 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001439F78DA30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001439F7938D0, 16 bytes long.
 Data: <HGy&#159;C           > 48 47 79 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001439F794500, 16 bytes long.
 Data: < Gy&#159;C           > 20 47 79 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001439F794370, 16 bytes long.
 Data: <&#248;Fy&#159;C           > F8 46 79 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001439F7940A0, 16 bytes long.
 Data: <&#208;Fy&#159;C           > D0 46 79 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001439F793740, 16 bytes long.
 Data: <&#168;Fy&#159;C           > A8 46 79 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001439F793F10, 16 bytes long.
 Data: < Fy&#159;C           > 80 46 79 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001439F7939C0, 16 bytes long.
 Data: < &#200;x&#159;C           > 90 C8 78 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001439F78C890, 40 bytes long.
 Data: <&#192;9y&#159;C     #&#161;C   > C0 39 79 9F 43 01 00 00 10 0D 23 A1 43 01 00 00 
{256} normal block at 0x000001439F794320, 16 bytes long.
 Data: <`Fy&#159;C           > 60 46 79 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001439F7936A0, 16 bytes long.
 Data: <8Fy&#159;C           > 38 46 79 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001439F78DF70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001439F794410, 16 bytes long.
 Data: < Fy&#159;C           > 10 46 79 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001439F794610, 992 bytes long.
 Data: < Dy&#159;C   p&#223;x&#159;C   > 10 44 79 9F 43 01 00 00 70 DF 78 9F 43 01 00 00 
{88} normal block at 0x000001439F78E450, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001439F787AE0, 16 bytes long.
 Data: <0&#196;x&#159;C           > 30 C4 78 9F 43 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001439F78C430, 40 bytes long.
 Data: <&#224;zx&#159;C   P&#228;x&#159;C   > E0 7A 78 9F 43 01 00 00 50 E4 78 9F 43 01 00 00 
{65} normal block at 0x000001439F7877C0, 16 bytes long.
 Data: < &#234;k&#156;&#247;           > 80 EA 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001439F7881C0, 16 bytes long.
 Data: <@&#233;k&#156;&#247;           > 40 E9 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001439F788490, 16 bytes long.
 Data: <&#248;Wh&#156;&#247;           > F8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001439F7883A0, 16 bytes long.
 Data: <&#216;Wh&#156;&#247;           > D8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001439F787D60, 16 bytes long.
 Data: <P h&#156;&#247;           > 50 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001439F787F90, 16 bytes long.
 Data: <0 h&#156;&#247;           > 30 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001439F7875E0, 16 bytes long.
 Data: <&#224; h&#156;&#247;           > E0 02 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001439F787D10, 16 bytes long.
 Data: <  h&#156;&#247;           > 10 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001439F787860, 16 bytes long.
 Data: <p h&#156;&#247;           > 70 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001439F788530, 16 bytes long.
 Data: < &#192;f&#156;&#247;           > 18 C0 66 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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